ASSAY_ID ASSAY PROJECT PLATE WELL WELL_TYPE RAW_VALUE_A BSUB_VALUE_A Z_SCORE_A RAW_VALUE_B BSUB_VALUE_B Z_SCORE_B RAW_VALUE_C BSUB_VALUE_C Z_SCORE_C COMPOSITE_Z REPRODUCIBILITY CHEMBANK_ID VIRTUAL_ID SMILES 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A01 compound treatment 0.389 0.43439 0.6427 1.211 1.3031 1.6991 0.5 0.53645 1.0696 1.9696 0.9343 2141518 PK04_097001 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A02 compound treatment 0.053 0.098386 0.1456 0.222 0.3141 0.4509 0.067 0.10345 0.2063 0.4634 0.8968 2141905 PK04_097002 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A03 compound treatment 1.35 1.3954 1.7692 1.167 1.2591 1.6737 0.667 0.70345 1.4026 2.7975 0.9954 2141091 PK04_097003 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A04 compound treatment 1.0 1.0454 1.5467 0.813 0.9051 1.2992 0.8 0.83645 1.6678 2.606 0.9948 2141692 PK04_097004 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A05 compound treatment 1.773 1.8184 1.9689 0.947 1.0391 1.4916 0.813 0.84945 1.6937 2.9758 0.9936 2141533 PK04_097005 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A06 compound treatment 0.15 0.19539 0.2891 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 0.2338 0.7763 2141714 PK04_097006 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A07 compound treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.2815 0.9754 2141463 PK04_097007 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A08 compound treatment 1.136 1.1814 1.6411 1.056 1.1481 1.605 0.643 0.67945 1.3547 2.6563 0.9966 2141076 PK04_097008 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A09 compound treatment 0.1 0.14539 0.2151 0.063 0.1551 0.2226 0.143 0.17945 0.3578 0.4593 0.9708 2141109 PK04_097009 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A10 compound treatment 0.9 0.94539 1.3987 1.278 1.3701 1.7362 0.688 0.72445 1.4445 2.6439 0.9952 2141546 PK04_097010 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A11 compound treatment 0.727 0.77239 1.1428 0.368 0.4601 0.6605 0.278 0.31445 0.627 1.4031 0.9602 2141079 PK04_097011 OC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A12 compound treatment 1.036 1.0814 1.5728 0.4 0.4921 0.7064 0.421 0.45745 0.9121 1.8425 0.9446 2141141 PK04_097012 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A13 mock treatment 0.053 0.098386 0.1456 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.2487 0.9291 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A14 mock treatment 0.167 0.21239 0.3142 0.313 0.4051 0.5815 0.2 0.23645 0.4714 0.7894 0.9722 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A15 compound treatment 1.381 1.4264 1.786 1.2 1.2921 1.6929 0.5 0.53645 1.0696 2.6261 0.9787 2141882 PK04_097013 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A16 compound treatment 0.316 0.36139 0.5347 0.188 0.2801 0.4021 0.2 0.23645 0.4714 0.813 0.9934 2141936 PK04_097014 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A17 compound treatment 4.167 4.2124 2.5254 3.741 3.8331 2.4193 2.346 2.3824 2.9078 4.5336 0.9968 2141372 PK04_097015 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A18 compound treatment -0.105 -0.059614 -0.0882 0.2 0.2921 0.4193 0.071 0.10745 0.2142 0.3149 0.6572 2141092 PK04_097016 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A19 compound treatment 1.667 1.7124 1.9243 1.938 2.0301 2.0185 1.786 1.8224 2.6475 3.8049 0.9895 2141344 PK04_097017 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A20 compound treatment 0.636 0.68139 1.0081 0.478 0.5701 0.8184 0.313 0.34945 0.6968 1.4568 0.9886 2141115 PK04_097018 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A21 compound treatment 0.105 0.15039 0.2225 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.3239 0.9786 2141570 PK04_097019 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A22 compound treatment 1.476 1.5214 1.8351 1.611 1.7031 1.8947 1.063 1.0994 2.1279 3.382 0.9979 2141549 PK04_097020 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A23 compound treatment -0.045 3.8632E-4 6.0E-4 -0.05 0.042104 0.0604 0.0 0.036445 0.0727 0.0772 0.8165 2141876 PK04_097021 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 A24 compound treatment 0.033 0.078386 0.116 0.05 0.1421 0.204 0.0 0.036445 0.0727 0.2267 0.9228 2141753 PK04_097022 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B01 compound treatment 0.889 0.93439 1.3825 1.421 1.5131 1.8091 1.0 1.0364 2.0666 3.0358 0.9873 2141940 PK04_097023 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccccc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B02 compound treatment 2.1 2.1454 2.0893 2.0 2.0921 2.0393 2.067 2.1034 2.7888 3.9937 0.9892 2142685 PK04_097024 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B03 compound treatment 2.0 2.0454 2.055 1.333 1.4251 1.7652 1.333 1.3694 2.3562 3.5659 0.9932 2141335 PK04_097025 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B04 compound treatment 2.2 2.2454 2.1216 2.588 2.6801 2.2038 2.133 2.1694 2.8186 4.1246 0.9916 2143933 PK04_097026 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B05 compound treatment -0.069 -0.023614 -0.0349 -0.13 -0.037896 -0.0544 -0.2 -0.16355 -0.3261 -0.2399 -0.7215 2141445 PK04_097027 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B06 compound treatment 3.2 3.2454 2.3686 1.176 1.2681 1.6789 0.419 0.45545 0.9081 2.8611 0.9405 2144925 PK04_097028 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B07 compound treatment 0.15 0.19539 0.2891 0.412 0.5041 0.7236 0.2 0.23645 0.4714 0.8569 0.9409 2141881 PK04_097029 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccccc3OCCO)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B08 compound treatment 1.25 1.2954 1.7121 1.588 1.6801 1.885 1.4 1.4364 2.4055 3.4656 0.9893 2144289 PK04_097030 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B09 compound treatment 1.952 1.9974 2.0378 2.778 2.8701 2.2472 1.353 1.3894 2.3712 3.8429 0.9981 2141150 PK04_097031 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B10 compound treatment 9.667 9.7124 2.9242 5.833 5.9251 2.6431 7.2 7.2364 3.7706 5.3912 0.9884 2144633 PK04_097032 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B11 compound treatment 1.76 1.8054 1.9636 1.7 1.7921 1.9311 3.471 3.5074 3.2509 4.1255 0.9683 2141161 PK04_097033 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B12 compound treatment 6.884 6.9294 2.7812 7.636 7.7281 2.7597 7.056 7.0924 3.7583 5.3689 0.9889 2144765 PK04_097034 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B13 mock treatment 0.789 0.83439 1.2345 0.684 0.7761 1.1141 0.563 0.59945 1.1952 2.046 0.9991 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B14 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.0799 0.4986 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B15 compound treatment 0.9 0.94539 1.3987 0.647 0.7391 1.061 0.667 0.70345 1.4026 2.2299 0.9924 2141135 PK04_097035 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B16 compound treatment 0.65 0.69539 1.0289 0.471 0.5631 0.8083 0.6 0.63645 1.269 1.7934 0.9839 2144753 PK04_097036 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B17 compound treatment 1.955 2.0004 2.0389 1.556 1.6481 1.8711 1.125 1.1614 2.185 3.519 0.998 2141225 PK04_097037 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(OCCO)cc5)[C@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B18 compound treatment 5.556 5.6014 2.6787 0.652 0.7441 1.0681 1.0 1.0364 2.0666 3.3564 0.946 2144045 PK04_097038 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B19 compound treatment 2.474 2.5194 2.2018 1.529 1.6211 1.8592 1.214 1.2504 2.2619 3.6505 0.9965 2141420 PK04_097039 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B20 compound treatment 1.7 1.7454 1.9385 1.667 1.7591 1.9179 1.2 1.2364 2.2501 3.5256 0.9972 2144377 PK04_097040 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B21 compound treatment 2.333 2.3784 2.162 1.389 1.4811 1.7935 1.375 1.4114 2.3874 3.6621 0.9934 2141808 PK04_097041 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B22 compound treatment 1.909 1.9544 2.0219 2.0 2.0921 2.0393 2.063 2.0994 2.7869 3.9538 0.988 2143265 PK04_097042 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B23 compound treatment -0.077 -0.031614 -0.0468 0.15 0.2421 0.3475 -0.167 -0.13055 -0.2603 0.0233 0.0535 2141931 PK04_097043 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 B24 compound treatment 0.295 0.34039 0.5036 -0.136 -0.043896 -0.063 -0.1 -0.063555 -0.1267 0.1812 0.3464 2142705 PK04_097044 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C01 compound treatment 3.05 3.0954 2.3385 3.222 3.3141 2.335 2.059 2.0954 2.7851 4.3062 0.9964 2141223 PK04_097045 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C02 compound treatment 0.174 0.21939 0.3246 0.444 0.5361 0.7696 0.0 0.036445 0.0727 0.6737 0.8035 2141108 PK04_097046 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C03 compound treatment 1.217 1.2624 1.6922 1.947 2.0391 2.0216 1.125 1.1614 2.185 3.4057 0.9946 2141329 PK04_097047 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C04 compound treatment 2.37 2.4154 2.1727 1.704 1.7961 1.9327 0.375 0.41145 0.8204 2.8439 0.9412 2141703 PK04_097048 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C05 compound treatment 1.0 1.0454 1.5467 0.588 0.6801 0.9763 0.333 0.36945 0.7366 1.8819 0.9544 2065845 PK04_097049 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C06 compound treatment 1.947 1.9924 2.0359 1.211 1.3031 1.6991 1.556 1.5924 2.5113 3.6063 0.9874 2141782 PK04_097050 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C07 compound treatment 2.091 2.1364 2.0863 2.313 2.4051 2.1333 1.176 1.2124 2.2298 3.7235 0.9996 2141574 PK04_097051 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C08 compound treatment 9.08 9.1254 2.8995 31.594 31.686 3.1898 9.609 9.6454 3.9339 5.7869 0.9916 2141856 PK04_097052 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C09 compound treatment 2.696 2.7414 2.2589 3.389 3.4811 2.364 2.813 2.8494 3.0719 4.4426 0.9902 2141751 PK04_097053 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C10 compound treatment 0.591 0.63639 0.9416 0.421 0.5131 0.7365 0.278 0.31445 0.627 1.3308 0.9859 2141441 PK04_097054 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C11 mock treatment 0.462 0.50739 0.7507 0.286 0.3781 0.5428 0.167 0.20345 0.4056 0.981 0.97 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C12 mock treatment 0.02 0.065386 0.0967 -0.136 -0.043896 -0.063 0.19 0.22645 0.4515 0.2802 0.6011 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C13 compound treatment 1.318 1.3634 1.7514 0.351 0.4431 0.6361 1.0 1.0364 2.0666 2.5715 0.9242 2141937 PK04_097055 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C14 compound treatment 0.731 0.77639 1.1487 0.579 0.6711 0.9633 0.632 0.66845 1.3328 1.9889 0.9915 2141727 PK04_097056 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C15 mock treatment -0.167 -0.12161 -0.1799 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.1583 0.4041 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C16 mock treatment 1.033 1.0784 1.5707 0.926 1.0181 1.4614 0.609 0.64545 1.287 2.4936 0.9967 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C17 compound treatment 1.364 1.4094 1.7768 0.556 0.6481 0.9303 0.6 0.63645 1.269 2.2956 0.9672 2141078 PK04_097057 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C18 compound treatment 2.086 2.1314 2.0846 1.282 1.3741 1.7384 1.448 1.4844 2.4394 3.6156 0.9907 2141467 PK04_097058 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C19 compound treatment 3.333 3.3784 2.3937 5.176 5.2681 2.5869 4.188 4.2244 3.4 4.8385 0.988 2141339 PK04_097059 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C20 compound treatment 0.091 0.13639 0.2018 -0.312 -0.2199 -0.3157 0.125 0.16145 0.3219 0.1201 0.2432 2141364 PK04_097060 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C21 compound treatment 1.227 1.2724 1.6983 3.111 3.2031 2.3146 1.75 1.7864 2.6276 3.8339 0.9851 2141370 PK04_097061 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C22 compound treatment 2.318 2.3634 2.1576 2.211 2.3031 2.1044 1.944 1.9804 2.7299 4.0368 0.9927 2141489 PK04_097062 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C23 compound treatment 0.815 0.86039 1.273 0.094 0.1861 0.2671 1.684 1.7204 2.5897 2.3844 0.8228 2141706 PK04_097063 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 C24 compound treatment 4.26 4.3054 2.5378 4.174 4.2661 2.4782 2.545 2.5814 2.9824 4.6179 0.9965 2141172 PK04_097064 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D01 compound treatment -0.136 -0.090614 -0.1341 0.111 0.2031 0.2915 0.2 0.23645 0.4714 0.3631 0.6367 2141788 PK04_097065 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D02 compound treatment 3.55 3.5954 2.432 3.714 3.8061 2.4153 2.643 2.6794 3.0165 4.5402 0.9944 2143973 PK04_097066 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D03 compound treatment 0.227 0.27239 0.403 0.412 0.5041 0.7236 1.333 1.3694 2.3562 2.0108 0.8051 2141854 PK04_097067 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D04 compound treatment 2.348 2.3934 2.1664 2.167 2.2591 2.0915 1.467 1.5034 2.4524 3.8742 0.9976 2141969 PK04_097068 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D05 compound treatment 0.1 0.14539 0.2151 3.0 3.0921 2.2932 0.941 0.97745 1.9489 2.5734 0.8529 2141087 PK04_097069 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D06 compound treatment 2.52 2.5654 2.2141 2.353 2.4451 2.1442 1.625 1.6614 2.5544 3.9911 0.997 2144657 PK04_097070 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D07 compound treatment 2.964 3.0094 2.3203 3.353 3.4451 2.3579 3.188 3.2244 3.18 4.5369 0.9887 2141768 PK04_097071 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D08 compound treatment 4.0 4.0454 2.5021 2.611 2.7031 2.2093 2.882 2.9184 3.0932 4.506 0.9902 2144733 PK04_097072 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D09 compound treatment 1.903 1.9484 2.0197 1.727 1.8191 1.9417 1.13 1.1664 2.1895 3.5512 0.9987 2141552 PK04_097073 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D10 compound treatment 2.969 3.0144 2.3214 3.8 3.8921 2.4278 3.111 3.1474 3.1592 4.5659 0.9902 2143885 PK04_097074 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D11 mock treatment 0.828 0.87339 1.2922 0.773 0.8651 1.2418 0.789 0.82545 1.6459 2.4133 0.9918 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D12 mock treatment 0.692 0.73739 1.091 0.905 0.9971 1.4313 0.684 0.72045 1.4365 2.2856 0.9926 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D13 compound treatment 0.769 0.81439 1.2049 0.438 0.5301 0.7609 0.267 0.30345 0.605 1.4843 0.9587 2141513 PK04_097075 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D14 compound treatment 4.167 4.2124 2.5254 3.571 3.6631 2.3935 3.154 3.1904 3.1709 4.6707 0.9922 2144449 PK04_097076 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D15 mock treatment 0.043 0.088386 0.1308 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.1224 0.6349 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D16 mock treatment 0.75 0.79539 1.1768 0.611 0.7031 1.0093 0.467 0.50345 1.0038 1.8417 0.9972 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D17 compound treatment 0.0 0.045386 0.0672 -0.067 0.025104 0.036 -0.267 -0.23055 -0.4597 -0.2058 -0.4417 2141816 PK04_097077 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D18 compound treatment 1.333 1.3784 1.7598 2.294 2.3861 2.128 1.5 1.5364 2.4747 3.6734 0.9907 2142085 PK04_097078 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D19 compound treatment 1.24 1.2854 1.7061 1.294 1.3861 1.7448 0.813 0.84945 1.6937 2.9702 0.9999 2141432 PK04_097079 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D20 compound treatment 3.4 3.4454 2.4059 3.563 3.6551 2.3923 2.824 2.8604 3.0754 4.5458 0.9927 2144825 PK04_097080 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D21 compound treatment 1.125 1.1704 1.6339 1.227 1.3191 1.7082 1.095 1.1314 2.1578 3.1753 0.9921 2141123 PK04_097081 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D22 compound treatment 1.656 1.7014 1.9195 2.632 2.7241 2.2142 2.412 2.4484 2.9334 4.0802 0.984 2144893 PK04_097082 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D23 compound treatment 2.194 2.2394 2.1197 1.333 1.4251 1.7652 1.55 1.5864 2.5074 3.6907 0.99 2141421 PK04_097083 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 D24 compound treatment 4.286 4.3314 2.5412 3.35 3.4421 2.3574 2.444 2.4804 2.9455 4.5288 0.9956 2143085 PK04_097084 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E01 mock treatment 0.105 0.15039 0.2225 0.368 0.4601 0.6605 0.333 0.36945 0.7366 0.9351 0.9221 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E02 mock treatment 0.222 0.26739 0.3956 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.6556 0.9971 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E03 compound treatment 0.625 0.67039 0.9919 0.545 0.6371 0.9145 0.227 0.26345 0.5253 1.4039 0.9697 2141878 PK04_097085 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E04 compound treatment 0.8 0.84539 1.2508 1.25 1.3421 1.721 0.025 0.061445 0.1225 1.7865 0.8383 2141520 PK04_097086 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E05 compound treatment 0.667 0.71239 1.054 0.516 0.6081 0.8729 0.128 0.16445 0.3279 1.3018 0.9251 2141359 PK04_097087 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E06 compound treatment 1.0 1.0454 1.5467 1.0 1.0921 1.5677 0.786 0.82245 1.6399 2.7449 0.9997 2141507 PK04_097088 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E07 compound treatment 1.409 1.4544 1.8009 1.063 1.1551 1.6095 1.286 1.3224 2.32 3.3084 0.9879 2141863 PK04_097089 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(OCCO)cc5)[C@]36C(=O)Nc7ccccc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E08 compound treatment 2.333 2.3784 2.162 3.318 3.4101 2.3519 3.882 3.9184 3.341 4.5351 0.9811 2141163 PK04_097090 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E09 mock treatment 0.053 0.098386 0.1456 0.176 0.2681 0.3849 0.133 0.16945 0.3379 0.5013 0.9416 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E10 mock treatment 0.7 0.74539 1.1028 0.222 0.3141 0.4509 0.133 0.16945 0.3379 1.0921 0.8818 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E11 compound treatment 0.5 0.54539 0.8069 0.45 0.5421 0.7782 0.389 0.42545 0.8483 1.4049 0.9994 2141456 PK04_097091 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E12 compound treatment 1.533 1.5784 1.863 2.45 2.5421 2.1697 1.737 1.7734 2.6202 3.8411 0.9903 2141683 PK04_097092 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E13 compound treatment 1.111 1.1564 1.6246 1.684 1.7761 1.9247 0.941 0.97745 1.9489 3.1744 0.9968 2141357 PK04_097093 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E14 compound treatment 1.526 1.5714 1.8596 1.118 1.2101 1.6441 1.0 1.0364 2.0666 3.216 0.9957 2141366 PK04_097094 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E15 compound treatment 2.16 2.2054 2.1089 1.64 1.7321 1.9068 1.455 1.4914 2.4442 3.7296 0.9947 2141575 PK04_097095 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E16 compound treatment -0.1 -0.054614 -0.0808 0.125 0.2171 0.3116 0.2 0.23645 0.4714 0.4055 0.7102 2141485 PK04_097096 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E17 mock treatment 0.65 0.69539 1.0289 0.471 0.5631 0.8083 0.375 0.41145 0.8204 1.5343 0.9935 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E18 mock treatment 0.211 0.25639 0.3793 0.267 0.3591 0.5155 0.286 0.32245 0.6429 0.8878 0.9787 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E19 compound treatment 2.0 2.0454 2.055 1.313 1.4051 1.7548 1.286 1.3224 2.32 3.539 0.9937 2141377 PK04_097097 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E20 compound treatment 1.258 1.3034 1.7168 0.737 0.8291 1.1901 0.714 0.75045 1.4963 2.5422 0.9893 2141326 PK04_097098 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E21 compound treatment 0.0 0.045386 0.0672 0.053 0.1451 0.2083 0.067 0.10345 0.2063 0.2781 0.9248 2141702 PK04_097099 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E22 compound treatment 0.65 0.69539 1.0289 0.722 0.8141 1.1686 0.563 0.59945 1.1952 1.9588 0.9979 2141417 PK04_097100 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E23 compound treatment 1.045 1.0904 1.5792 0.833 0.9251 1.3279 0.722 0.75845 1.5123 2.5516 0.9974 2141167 PK04_097101 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 E24 compound treatment 1.964 2.0094 2.0421 1.333 1.4251 1.7652 1.35 1.3864 2.3689 3.5659 0.9929 2141113 PK04_097102 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F01 mock treatment 0.842 0.88739 1.3129 0.778 0.8701 1.249 0.688 0.72445 1.4445 2.3131 0.9981 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F02 mock treatment 0.286 0.33139 0.4903 0.353 0.4451 0.6389 0.133 0.16945 0.3379 0.847 0.9698 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F03 compound treatment 2.0 2.0454 2.055 1.294 1.3861 1.7448 1.5 1.5364 2.4747 3.6226 0.9899 2141216 PK04_097103 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F04 compound treatment 2.737 2.7824 2.2688 1.882 1.9741 1.9991 1.267 1.3034 2.305 3.7949 0.9981 2142933 PK04_097104 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F05 compound treatment 0.652 0.69739 1.0318 0.684 0.7761 1.1141 0.563 0.59945 1.1952 1.929 0.9982 2141355 PK04_097105 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F06 compound treatment 5.154 5.1994 2.6405 2.057 2.1491 2.0577 2.615 2.6514 3.0069 4.4485 0.9886 2142833 PK04_097106 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F07 compound treatment 0.5 0.54539 0.8069 0.438 0.5301 0.7609 0.333 0.36945 0.7366 1.3305 0.9993 2141414 PK04_097107 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F08 compound treatment 1.429 1.4744 1.8113 1.294 1.3861 1.7448 0.8 0.83645 1.6678 3.016 0.9994 2144249 PK04_097108 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F09 mock treatment 0.238 0.28339 0.4193 0.111 0.2031 0.2915 0.333 0.36945 0.7366 0.8357 0.9323 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F10 mock treatment 0.3 0.34539 0.511 -0.684 -0.5919 -0.8496 3.733 3.7694 3.3099 1.7155 0.4965 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F11 compound treatment 2.846 2.8914 2.2942 2.25 2.3421 2.1157 2.529 2.5654 2.9767 4.2646 0.9888 2141568 PK04_097109 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F12 compound treatment 4.854 4.8994 2.609 3.273 3.3651 2.3441 2.7 2.7364 3.0356 4.6123 0.9943 2142765 PK04_097110 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F13 compound treatment 0.444 0.48939 0.7241 0.722 0.8141 1.1686 0.625 0.66145 1.3189 1.8542 0.9733 2141348 PK04_097111 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F14 compound treatment 1.5 1.5454 1.847 1.353 1.4451 1.7755 1.333 1.3694 2.3562 3.4518 0.9917 2142645 PK04_097112 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F15 compound treatment 2.35 2.3954 2.167 1.353 1.4451 1.7755 1.333 1.3694 2.3562 3.6365 0.9934 2141505 PK04_097113 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F16 compound treatment 1.714 1.7594 1.9445 2.059 2.1511 2.0583 1.333 1.3694 2.3562 3.6713 0.9967 2142977 PK04_097114 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F17 mock treatment 0.043 0.088386 0.1308 0.105 0.1971 0.2829 0.125 0.16145 0.3219 0.4247 0.9478 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F18 mock treatment 0.091 0.13639 0.2018 0.25 0.3421 0.4911 0.077 0.11345 0.2262 0.5306 0.9195 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F19 compound treatment 3.0 3.0454 2.328 1.412 1.5041 1.8048 1.588 1.6244 2.5315 3.8476 0.9906 2141200 PK04_097115 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F20 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.0799 0.4986 2142045 PK04_097116 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F21 compound treatment 0.429 0.47439 0.7019 0.389 0.4811 0.6906 0.4 0.43645 0.8702 1.3064 0.9941 2141938 PK04_097117 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F22 compound treatment 1.6 1.6454 1.8944 1.7 1.7921 1.9311 1.875 1.9114 2.6949 3.7645 0.9859 2144373 PK04_097118 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F23 compound treatment -0.107 -0.061614 -0.0912 0.364 0.4561 0.6547 0.667 0.70345 1.4026 1.1352 0.7321 2141419 PK04_097119 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 F24 compound treatment 5.405 5.4504 2.6648 3.739 3.8311 2.419 2.35 2.3864 2.9094 4.6149 0.9972 2142769 PK04_097120 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G01 compound treatment 2.636 2.6814 2.2441 0.947 1.0391 1.4916 2.059 2.0954 2.7851 3.7647 0.9715 2141178 PK04_097121 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G02 compound treatment 0.944 0.98939 1.4639 0.63 0.7221 1.0365 0.731 0.76745 1.5302 2.3271 0.987 2141487 PK04_097122 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G03 mock treatment -0.56 -0.51461 -0.7614 0.0 0.092104 0.1322 0.235 0.27145 0.5412 -0.0508 -0.0538 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G04 mock treatment 1.293 1.3384 1.7372 0.576 0.6681 0.959 0.571 0.60745 1.2112 2.2559 0.9704 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G05 compound treatment 1.318 1.3634 1.7514 0.941 1.0331 1.483 0.867 0.90345 1.8014 2.9074 0.9965 2141519 PK04_097123 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G06 compound treatment 18.361 18.406 3.1405 23.294 23.386 3.1173 29.846 29.882 4.4046 6.1559 0.986 2141537 PK04_097124 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G07 compound treatment 0.636 0.68139 1.0081 0.529 0.6211 0.8916 0.438 0.47445 0.946 1.643 0.9987 2141722 PK04_097125 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G08 compound treatment 1.273 1.3184 1.7256 3.188 3.2801 2.3289 2.75 2.7864 3.0519 4.1029 0.9748 2141577 PK04_097126 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G09 compound treatment -0.208 -0.16261 -0.2406 0.813 0.9051 1.2992 0.25 0.28645 0.5711 0.941 0.6537 2141458 PK04_097127 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G10 compound treatment 2.682 2.7274 2.2555 2.158 2.2501 2.0888 2.15 2.1864 2.8261 4.1398 0.9914 2141190 PK04_097128 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G11 compound treatment 1.647 1.6924 1.9155 0.104 0.1961 0.2815 0.895 0.93145 1.8572 2.3407 0.8725 2141333 PK04_097129 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G12 compound treatment 5.86 5.9054 2.7051 2.826 2.9181 2.2575 2.9 2.9364 3.0986 4.6542 0.9919 2141508 PK04_097130 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G13 compound treatment 0.6 0.64539 0.9549 0.588 0.6801 0.9763 0.235 0.27145 0.5412 1.4274 0.9717 2141118 PK04_097131 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G14 compound treatment 0.135 0.18039 0.2669 -0.128 -0.035896 -0.0515 0.258 0.29445 0.5871 0.4633 0.7161 2141927 PK04_097132 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G15 compound treatment 1.5 1.5454 1.847 1.0 1.0921 1.5677 1.263 1.2994 2.3018 3.3004 0.9876 2141159 PK04_097133 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G16 compound treatment 42.367 42.412 3.3493 32.011 32.103 3.1928 55.833 55.869 4.5904 6.4274 0.9861 2141713 PK04_097134 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G17 compound treatment 0.952 0.99739 1.4757 0.647 0.7391 1.061 0.6 0.63645 1.269 2.1972 0.9912 2141795 PK04_097135 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G18 compound treatment 2.973 3.0184 2.3222 2.381 2.4731 2.1517 2.484 2.5204 2.9603 4.2922 0.9903 2141553 PK04_097136 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G19 mock treatment 0.261 0.30639 0.4533 0.471 0.5631 0.8083 0.375 0.41145 0.8204 1.202 0.9712 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G20 mock treatment 1.818 1.8634 1.987 0.294 0.3861 0.5542 0.067 0.10345 0.2063 1.5863 0.7652 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G21 compound treatment 0.865 0.91039 1.347 0.909 1.0011 1.437 0.333 0.36945 0.7366 2.0326 0.9666 2141819 PK04_097137 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G22 compound treatment 1.44 1.4854 1.8169 2.429 2.5211 2.1643 2.421 2.4574 2.9368 3.9941 0.98 2141516 PK04_097138 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G23 compound treatment 3.824 3.8694 2.4761 7.85 7.9421 2.7708 7.778 7.8144 3.8165 5.2327 0.9824 2141691 PK04_097139 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 G24 compound treatment 5.756 5.8014 2.6963 3.636 3.7281 2.4036 3.789 3.8254 3.3218 4.8623 0.9908 2141155 PK04_097140 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H01 compound treatment 3.44 3.4854 2.413 2.222 2.3141 2.1076 1.933 1.9694 2.7244 4.183 0.9946 2141157 PK04_097141 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H02 compound treatment 3.056 3.1014 2.3397 3.0 3.0921 2.2932 2.667 2.7034 3.0246 4.4211 0.9915 2143037 PK04_097142 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H03 mock treatment 0.261 0.30639 0.4533 0.188 0.2801 0.4021 0.125 0.16145 0.3219 0.6797 0.9906 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H04 mock treatment 0.2 0.24539 0.3631 0.176 0.2681 0.3849 0.4 0.43645 0.8702 0.9342 0.9173 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H05 compound treatment -0.053 -0.0076137 -0.0113 -0.208 -0.1159 -0.1664 -0.167 -0.13055 -0.2603 -0.2528 -0.8179 2141926 PK04_097143 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H06 compound treatment 1.875 1.9204 2.0091 1.95 2.0421 2.0226 1.313 1.3494 2.341 3.6793 0.9974 2143177 PK04_097144 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H07 compound treatment 0.68 0.72539 1.0732 0.647 0.7391 1.061 0.667 0.70345 1.4026 2.042 0.9911 2141694 PK04_097145 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H08 compound treatment 3.37 3.4154 2.4005 2.944 3.0361 2.282 2.706 2.7424 3.0376 4.4572 0.9918 2143025 PK04_097146 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H09 compound treatment 2.467 2.5124 2.1999 1.381 1.4731 1.7895 1.3 1.3364 2.3309 3.649 0.9941 2141749 PK04_097147 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H10 compound treatment 3.2 3.2454 2.3686 3.158 3.2501 2.3234 2.444 2.4804 2.9455 4.4095 0.9939 2143077 PK04_097148 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H11 compound treatment 1.344 1.3894 1.7659 1.0 1.0921 1.5677 3.368 3.4044 3.2261 3.7872 0.9473 2141097 PK04_097149 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H12 compound treatment -0.55 -0.50461 -0.7466 0.0 0.092104 0.1322 -0.105 -0.068555 -0.1367 -0.4336 -0.5628 2142913 PK04_097150 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H13 compound treatment 3.667 3.7124 2.4514 2.0 2.0921 2.0393 1.933 1.9694 2.7244 4.1656 0.9932 2141401 PK04_097151 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H14 compound treatment 2.857 2.9024 2.2967 4.0 4.0921 2.4556 3.667 3.7034 3.2956 4.6465 0.9869 2143093 PK04_097152 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H15 compound treatment 0.739 0.78439 1.1605 0.471 0.5631 0.8083 0.533 0.56945 1.1354 1.7923 0.9882 2141777 PK04_097153 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H16 compound treatment 2.077 2.1224 2.0816 2.125 2.2171 2.0788 1.625 1.6614 2.5544 3.8768 0.995 2143865 PK04_097154 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H17 compound treatment -0.143 -0.097614 -0.1444 -0.143 -0.050896 -0.0731 0.0 0.036445 0.0727 -0.0836 -0.4713 2141142 PK04_097155 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H18 compound treatment 1.0 1.0454 1.5467 0.8 0.8921 1.2806 0.625 0.66145 1.3189 2.3938 0.9964 2143925 PK04_097156 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H19 mock treatment -0.321 -0.27561 -0.4078 -0.105 -0.012896 -0.0185 -0.318 -0.28155 -0.5614 -0.5702 -0.8215 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H20 mock treatment 0.926 0.97139 1.4372 0.3 0.3921 0.5628 0.789 0.82545 1.6459 2.105 0.9329 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H21 compound treatment 3.0 3.0454 2.328 3.2 3.2921 2.3311 1.526 1.5624 2.4919 4.1286 0.9995 2141168 PK04_097157 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H22 compound treatment 0.321 0.36639 0.5421 -0.105 -0.012896 -0.0185 0.158 0.19445 0.3877 0.5261 0.7891 2143057 PK04_097158 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H23 compound treatment 0.281 0.32639 0.4829 0.476 0.5681 0.8155 0.364 0.40045 0.7984 1.2106 0.9769 2141804 PK04_097159 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 H24 compound treatment 3.619 3.6644 2.4436 3.8 3.8921 2.4278 2.333 2.3694 2.9026 4.4883 0.9964 2142649 PK04_097160 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I01 compound treatment 0.556 0.60139 0.8898 0.529 0.6211 0.8916 0.563 0.59945 1.1952 1.7185 0.9897 2141890 PK04_097161 O[C@@H](CNC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I02 compound treatment 0.611 0.65639 0.9712 0.667 0.7591 1.0897 0.533 0.56945 1.1354 1.8453 0.9979 2141465 PK04_097162 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I03 compound treatment 2.103 2.1484 2.0903 1.281 1.3731 1.7378 1.1 1.1364 2.1624 3.4586 0.9957 2141772 PK04_097163 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I04 compound treatment 0.565 0.61039 0.9031 0.381 0.4731 0.6791 0.421 0.45745 0.9121 1.4401 0.9917 2141343 PK04_097164 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I05 mock treatment 1.2 1.2454 1.6818 0.611 0.7031 1.0093 0.625 0.66145 1.3189 2.3151 0.9795 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I06 mock treatment 0.0 0.045386 0.0672 0.067 0.1591 0.2284 0.267 0.30345 0.605 0.5199 0.7997 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I07 compound treatment 0.714 0.75939 1.1236 0.625 0.7171 1.0294 0.533 0.56945 1.1354 1.8985 0.9991 2141794 PK04_097165 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I08 compound treatment 6.0 6.0454 2.7166 9.256 9.3481 2.8346 7.312 7.3484 3.7799 5.3873 0.9885 2141922 PK04_097166 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I09 compound treatment 0.842 0.88739 1.3129 1.684 1.7761 1.9247 1.0 1.0364 2.0666 3.0624 0.9833 2141780 PK04_097167 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I10 compound treatment 0.1 0.14539 0.2151 0.333 0.4251 0.6102 0.125 0.16145 0.3219 0.6624 0.9165 2141799 PK04_097168 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I11 compound treatment 0.522 0.56739 0.8395 0.316 0.4081 0.5858 0.529 0.56545 1.1274 1.4738 0.9678 2141177 PK04_097169 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I12 compound treatment 3.267 3.3124 2.3814 2.95 3.0421 2.2833 2.15 2.1864 2.8261 4.3248 0.9956 2141747 PK04_097170 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I13 compound treatment 1.579 1.6244 1.8847 1.0 1.0921 1.5677 1.125 1.1614 2.185 3.2547 0.9911 2141423 PK04_097171 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I14 compound treatment 1.667 1.7124 1.9243 1.611 1.7031 1.8947 1.2 1.2364 2.2501 3.504 0.9968 2141775 PK04_097172 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I15 compound treatment 1.618 1.6634 1.9025 2.0 2.0921 2.0393 1.705 1.7414 2.6019 3.778 0.9905 2141538 PK04_097173 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I16 compound treatment 0.176 0.22139 0.3276 0.192 0.2841 0.4078 0.083 0.11945 0.2382 0.5621 0.978 2065871 PK04_097174 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I17 compound treatment 2.238 2.2834 2.1335 1.833 1.9251 1.9816 1.438 1.4744 2.4324 3.7802 0.9963 2141729 PK04_097175 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I18 compound treatment 0.3 0.34539 0.511 0.353 0.4451 0.6389 0.267 0.30345 0.605 1.0132 0.9957 2141892 PK04_097176 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I19 compound treatment 2.0 2.0454 2.055 1.125 1.2171 1.6484 1.067 1.1034 2.1317 3.3689 0.9941 2141687 PK04_097177 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I20 compound treatment 55.12 55.165 3.4042 56.828 56.92 3.3114 37.868 37.904 4.4794 6.4635 0.9901 2141680 PK04_097178 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I21 mock treatment 0.15 0.19539 0.2891 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.3772 0.9046 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I22 mock treatment 0.0 0.045386 0.0672 0.316 0.4081 0.5858 -0.062 -0.025555 -0.051 0.3476 0.5873 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I23 compound treatment 1.833 1.8784 1.9929 1.789 1.8811 1.9653 1.167 1.2034 2.222 3.5682 0.9984 2141841 PK04_097179 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 I24 compound treatment 2.724 2.7694 2.2657 2.476 2.5681 2.1763 1.9 1.9364 2.7078 4.1279 0.9953 2141766 PK04_097180 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J01 compound treatment 0.526 0.57139 0.8454 0.556 0.6481 0.9303 0.5 0.53645 1.0696 1.6428 0.9953 2141705 PK04_097181 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J02 compound treatment 2.25 2.2954 2.1372 2.0 2.0921 2.0393 1.563 1.5994 2.5158 3.8637 0.9958 2143397 PK04_097182 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J03 compound treatment 1.333 1.3784 1.7598 0.778 0.8701 1.249 1.0 1.0364 2.0666 2.9303 0.9807 2141179 PK04_097183 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J04 compound treatment 2.045 2.0904 2.0707 1.278 1.3701 1.7362 1.067 1.1034 2.1317 3.4286 0.9962 2144337 PK04_097184 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J05 mock treatment 0.087 0.13239 0.1959 0.211 0.3031 0.4351 0.063 0.099445 0.1983 0.4788 0.9266 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J06 mock treatment 0.424 0.46939 0.6945 0.44 0.5321 0.7638 0.235 0.27145 0.5412 1.1544 0.9904 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J07 compound treatment 1.5 1.5454 1.847 1.176 1.2681 1.6789 0.882 0.91845 1.8313 3.093 0.9991 2141805 PK04_097185 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J08 compound treatment 1.667 1.7124 1.9243 2.118 2.2101 2.0767 2.286 2.3224 2.8837 3.9749 0.9836 2143365 PK04_097186 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J09 compound treatment 1.286 1.3314 1.7332 1.111 1.2031 1.6398 0.933 0.96945 1.933 3.0634 0.9976 2141901 PK04_097187 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J10 compound treatment 7.579 7.6244 2.824 12.65 12.742 2.9432 13.133 13.169 4.0877 5.6898 0.9853 2144881 PK04_097188 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J11 compound treatment 2.267 2.3124 2.1423 1.652 1.7441 1.9117 1.368 1.4044 2.3823 3.716 0.996 2141717 PK04_097189 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J12 compound treatment 5.714 5.7594 2.6927 3.318 3.4101 2.3519 2.8 2.8364 3.0678 4.6837 0.9942 2143405 PK04_097190 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J13 compound treatment 0.429 0.47439 0.7019 0.944 1.0361 1.4873 0.813 0.84945 1.6937 2.2418 0.9496 2141188 PK04_097191 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J14 compound treatment 1.875 1.9204 2.0091 1.389 1.4811 1.7935 1.438 1.4744 2.4324 3.5998 0.9919 2142929 PK04_097192 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J15 compound treatment 1.714 1.7594 1.9445 1.0 1.0921 1.5677 1.133 1.1694 2.1922 3.2934 0.991 2141365 PK04_097193 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J16 compound treatment 1.909 1.9544 2.0219 1.947 2.0391 2.0216 1.8 1.8364 2.6552 3.8675 0.9912 2144325 PK04_097194 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J17 compound treatment 0.96 1.0054 1.4875 0.421 0.5131 0.7365 0.563 0.59945 1.1952 1.9741 0.9651 2141221 PK04_097195 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J18 compound treatment 2.52 2.5654 2.2141 1.333 1.4251 1.7652 1.313 1.3494 2.341 3.649 0.9932 2143377 PK04_097196 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J19 compound treatment 0.227 0.27239 0.403 0.471 0.5631 0.8083 0.25 0.28645 0.5711 1.0291 0.963 2141815 PK04_097197 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J20 compound treatment 1.429 1.4744 1.8113 1.5 1.5921 1.8461 1.133 1.1694 2.1922 3.3773 0.9961 2142585 PK04_097198 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J21 mock treatment -0.286 -0.24061 -0.356 0.056 0.1481 0.2126 0.133 0.16945 0.3379 0.1123 0.2099 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J22 mock treatment 1.211 1.2564 1.6885 5.0 5.0921 2.57 4.75 4.7864 3.4939 4.4759 0.9616 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J23 compound treatment 1.6 1.6454 1.8944 1.739 1.8311 1.9463 1.611 1.6474 2.5458 3.6873 0.9905 2141186 PK04_097199 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 J24 compound treatment -0.14 -0.094614 -0.14 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0375 0.182 2144237 PK04_097200 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K01 compound treatment 0.762 0.80739 1.1946 1.056 1.1481 1.605 0.556 0.59245 1.1813 2.2983 0.9892 2141164 PK04_097201 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K02 compound treatment 0.984 1.0294 1.523 0.039 0.1311 0.1882 0.55 0.58645 1.1693 1.6631 0.862 2141443 PK04_097202 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K03 compound treatment 2.968 3.0134 2.3211 4.32 4.4121 2.4962 3.81 3.8464 3.3262 4.7017 0.9872 2141548 PK04_097203 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K04 compound treatment 3.773 3.8184 2.4682 5.333 5.4251 2.6012 3.467 3.5034 3.25 4.8032 0.9925 2141351 PK04_097204 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K05 compound treatment 0.409 0.45439 0.6723 0.765 0.8571 1.2303 0.467 0.50345 1.0038 1.678 0.9731 2141786 PK04_097205 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K06 compound treatment 89.242 89.287 3.4964 58.95 59.042 3.3184 90.419 90.455 4.7146 6.6565 0.9872 2141746 PK04_097206 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K07 mock treatment 2.478 2.5234 2.2029 1.111 1.2031 1.6398 1.118 1.1544 2.1787 3.4765 0.9917 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K08 mock treatment 0.083 0.12839 0.19 0.118 0.2101 0.3016 -0.062 -0.025555 -0.051 0.2544 0.7065 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K09 compound treatment 18.528 18.573 3.1431 73.417 73.509 3.3591 25.6 25.636 4.353 6.2673 0.9896 2141350 PK04_097207 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K10 compound treatment 1.68 1.7254 1.9299 1.55 1.6421 1.8685 1.35 1.3864 2.3689 3.5607 0.9942 2141331 PK04_097208 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K11 compound treatment 1.821 1.8664 1.9882 1.947 2.0391 2.0216 1.833 1.8694 2.6729 3.8582 0.9901 2141806 PK04_097209 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K12 compound treatment 5.487 5.5324 2.6725 3.136 3.2281 2.3193 3.526 3.5624 3.2638 4.7664 0.9901 2141720 PK04_097210 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K13 compound treatment 2.333 2.3784 2.162 2.105 2.1971 2.0727 1.118 1.1544 2.1787 3.7028 0.9998 2141904 PK04_097211 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K14 compound treatment 1.571 1.6164 1.881 0.67 0.7621 1.094 0.984 1.0204 2.0347 2.8923 0.9709 2141222 PK04_097212 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K15 mock treatment 1.364 1.4094 1.7768 0.714 0.8061 1.1571 0.739 0.77545 1.5462 2.5866 0.9857 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K16 mock treatment 0.909 0.95439 1.4121 0.778 0.8701 1.249 0.357 0.39345 0.7845 1.9893 0.9742 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K17 compound treatment 2.391 2.4364 2.1787 1.588 1.6801 1.885 1.133 1.1694 2.1922 3.6118 0.9977 2141773 PK04_097213 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K18 compound treatment 1.897 1.9424 2.0174 2.906 2.9981 2.2743 2.923 2.9594 3.1055 4.2708 0.9827 2141524 PK04_097214 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K19 compound treatment 3.273 3.3184 2.3826 4.421 4.5131 2.5082 4.75 4.7864 3.4939 4.8409 0.9846 2141218 PK04_097215 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K20 compound treatment 1.5 1.5454 1.847 1.471 1.5631 1.8328 1.125 1.1614 2.185 3.3861 0.9966 2141861 PK04_097216 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K21 compound treatment 1.636 1.6814 1.9106 2.769 2.8611 2.2452 2.118 2.1544 2.8119 4.0228 0.9874 2141117 PK04_097217 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K22 compound treatment 1.458 1.5034 1.8261 1.333 1.4251 1.7652 1.895 1.9314 2.7052 3.6353 0.9797 2141354 PK04_097218 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K23 mock treatment 0.296 0.34139 0.5051 0.316 0.4081 0.5858 0.389 0.42545 0.8483 1.1196 0.9753 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 K24 mock treatment 0.275 0.32039 0.474 0.286 0.3781 0.5428 0.368 0.40445 0.8064 1.0526 0.9733 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L01 compound treatment 3.2 3.2454 2.3686 2.471 2.5631 2.175 1.933 1.9694 2.7244 4.1962 0.9956 2141684 PK04_097219 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L02 compound treatment 4.32 4.3654 2.5456 3.5 3.5921 2.3823 3.308 3.3444 3.2111 4.699 0.9914 2143489 PK04_097220 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L03 compound treatment 0.913 0.95839 1.418 1.579 1.6711 1.8811 1.267 1.3034 2.305 3.2355 0.9817 2141375 PK04_097221 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccccc3OCCO)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L04 compound treatment 3.538 3.5834 2.43 4.125 4.2171 2.472 2.824 2.8604 3.0754 4.6057 0.9939 2143313 PK04_097222 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L05 compound treatment 0.227 0.27239 0.403 0.045 0.1371 0.1968 0.308 0.34445 0.6868 0.7428 0.9056 2141889 PK04_097223 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L06 compound treatment 1.609 1.6544 1.8985 0.765 0.8571 1.2303 0.882 0.91845 1.8313 2.8637 0.9839 2144793 PK04_097224 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L07 mock treatment 2.25 2.2954 2.1372 2.136 2.2281 2.0822 2.391 2.4274 2.9253 4.125 0.9872 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L08 mock treatment 0.871 0.91639 1.3558 1.333 1.4251 1.7652 0.955 0.99145 1.9768 2.9433 0.9887 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L09 compound treatment 1.73 1.7754 1.9512 10.296 10.388 2.8734 2.5 2.5364 2.9662 4.498 0.9848 2141438 PK04_097225 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L10 compound treatment 2.069 2.1144 2.0788 2.368 2.4601 2.1482 2.158 2.1944 2.8296 4.0742 0.9898 2142993 PK04_097226 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L11 compound treatment 5.406 5.4514 2.6649 8.034 8.1261 2.7801 8.435 8.4714 3.8629 5.3739 0.9852 2141185 PK04_097227 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L12 compound treatment 6.222 6.2674 2.7341 4.591 4.6831 2.5275 2.55 2.5864 2.9842 4.7607 0.9977 2144653 PK04_097228 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L13 compound treatment 1.36 1.4054 1.7747 0.588 0.6801 0.9763 0.8 0.83645 1.6678 2.5511 0.9723 2141893 PK04_097229 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L14 compound treatment 3.167 3.2124 2.3621 3.357 3.4491 2.3586 2.769 2.8054 3.058 4.491 0.9921 2143417 PK04_097230 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L15 mock treatment 0.778 0.82339 1.2182 0.556 0.6481 0.9303 1.063 1.0994 2.1279 2.469 0.9415 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L16 mock treatment 0.923 0.96839 1.4328 0.813 0.9051 1.2992 0.647 0.68345 1.3627 2.3641 0.9992 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L17 compound treatment -0.304 -0.25861 -0.3826 0.071 0.1631 0.2341 0.2 0.23645 0.4714 0.1865 0.2865 2141152 PK04_097231 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L18 compound treatment 1.833 1.8784 1.9929 0.889 0.9811 1.4083 1.444 1.4804 2.4366 3.3705 0.9774 2143325 PK04_097232 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L19 compound treatment 1.267 1.3124 1.7221 1.318 1.4101 1.7574 2.632 2.6684 3.0128 3.7483 0.9636 2141709 PK04_097233 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L20 compound treatment 2.742 2.7874 2.27 2.056 2.1481 2.0573 1.727 1.7634 2.6146 4.0079 0.9951 2142773 PK04_097234 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L21 compound treatment 3.939 3.9844 2.4933 4.833 4.9251 2.5533 5.042 5.0784 3.5368 4.9556 0.9863 2141174 PK04_097235 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L22 compound treatment 0.6 0.64539 0.9549 0.9 0.9921 1.4241 2.053 2.0894 2.7823 2.9799 0.9118 2142985 PK04_097236 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L23 mock treatment 0.719 0.76439 1.131 0.536 0.6281 0.9016 1.05 1.0864 2.1155 2.3949 0.9345 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 L24 mock treatment -0.216 -0.17061 -0.2524 0.125 0.2171 0.3116 0.053 0.089445 0.1783 0.1372 0.3125 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M01 compound treatment -0.105 -0.059614 -0.0882 -0.176 -0.083896 -0.1204 0.063 0.099445 0.1983 -0.006 -0.0241 2141838 PK04_097237 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M02 compound treatment 1.368 1.4134 1.779 1.667 1.7591 1.9179 1.063 1.0994 2.1279 3.3629 0.9973 2141189 PK04_097238 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M03 compound treatment 20.672 20.717 3.1742 25.404 25.496 3.1387 20.941 20.977 4.2807 6.1163 0.9889 2141724 PK04_097239 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M04 compound treatment 1.08 1.1254 1.6036 0.625 0.7171 1.0294 -0.011 0.025445 0.0507 1.5494 0.8128 2141153 PK04_097240 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M05 compound treatment 0.545 0.59039 0.8735 0.778 0.8701 1.249 0.647 0.68345 1.3627 2.0122 0.9842 2141436 PK04_097241 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M06 compound treatment 1.053 1.0984 1.5848 1.765 1.8571 1.9563 1.0 1.0364 2.0666 3.2376 0.994 2141769 PK04_097242 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M07 compound treatment 1.136 1.1814 1.6411 0.563 0.6551 0.9404 0.6 0.63645 1.269 2.2231 0.976 2141771 PK04_097243 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M08 compound treatment 1.636 1.6814 1.9106 1.895 1.9871 2.0037 1.211 1.2474 2.2594 3.5644 0.9974 2141480 PK04_097244 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M09 mock treatment 0.762 0.80739 1.1946 0.667 0.7591 1.0897 0.688 0.72445 1.4445 2.1528 0.9929 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M10 mock treatment 0.524 0.56939 0.8424 0.211 0.3031 0.4351 0.375 0.41145 0.8204 1.2112 0.966 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M11 compound treatment 2.565 2.6104 2.226 1.368 1.4601 1.783 1.294 1.3304 2.3263 3.6577 0.9938 2141571 PK04_097245 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M12 compound treatment 4.7 4.7454 2.5918 3.7 3.7921 2.4132 2.95 2.9864 3.1135 4.6872 0.994 2141879 PK04_097246 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M13 mock treatment 0.263 0.30839 0.4563 0.471 0.5631 0.8083 0.313 0.34945 0.6968 1.1324 0.9757 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M14 mock treatment 0.0 0.045386 0.0672 0.167 0.2591 0.3719 0.133 0.16945 0.3379 0.4486 0.8848 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M15 compound treatment 1.676 1.7214 1.9282 1.667 1.7591 1.9179 1.404 1.4404 2.4084 3.611 0.994 2141832 PK04_097247 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M16 compound treatment 2.19 2.2354 2.1185 1.588 1.6801 1.885 0.114 0.15045 0.3 2.4846 0.8713 2141542 PK04_097248 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M17 compound treatment 1.875 1.9204 2.0091 1.474 1.5661 1.8342 1.167 1.2034 2.222 3.5018 0.9969 2141399 PK04_097249 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M18 compound treatment 0.526 0.57139 0.8454 0.313 0.4051 0.5815 0.333 0.36945 0.7366 1.2491 0.9889 2141903 PK04_097250 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M19 compound treatment 0.429 0.47439 0.7019 0.688 0.7801 1.1198 0.643 0.67945 1.3547 1.8339 0.969 2141716 PK04_097251 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M20 compound treatment 1.545 1.5904 1.8687 -0.6 -0.5079 -0.7291 0.842 0.87845 1.7515 1.6692 0.6268 2141203 PK04_097252 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(OCCO)cc5)[C@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M21 compound treatment 0.714 0.75939 1.1236 0.833 0.9251 1.3279 0.688 0.72445 1.4445 2.2493 0.9948 2141110 PK04_097253 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M22 compound treatment 1.286 1.3314 1.7332 1.211 1.3031 1.6991 1.059 1.0954 2.1241 3.208 0.9946 2141731 PK04_097254 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M23 compound treatment 0.864 0.90939 1.3455 1.15 1.2421 1.6636 0.765 0.80145 1.598 2.6599 0.996 2141095 PK04_097255 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 M24 compound treatment 0.379 0.42439 0.6279 0.091 0.1831 0.2628 0.381 0.41745 0.8323 0.9948 0.9252 2141894 PK04_097256 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N01 compound treatment 1.273 1.3184 1.7256 0.833 0.9251 1.3279 0.647 0.68345 1.3627 2.5498 0.9926 2141340 PK04_097257 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N02 compound treatment 1.905 1.9504 2.0204 1.235 1.3271 1.7127 1.353 1.3894 2.3712 3.5243 0.9914 2142089 PK04_097258 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N03 compound treatment 2.381 2.4264 2.1759 1.556 1.6481 1.8711 1.4 1.4364 2.4055 3.7254 0.9949 2141511 PK04_097259 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N04 compound treatment 1.0 1.0454 1.5467 0.895 0.9871 1.4169 0.786 0.82245 1.6399 2.6578 0.9982 2144305 PK04_097260 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N05 compound treatment 1.625 1.6704 1.9057 1.1 1.1921 1.633 0.75 0.78645 1.5681 2.9484 0.9963 2141839 PK04_097261 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N06 compound treatment 2.682 2.7274 2.2555 1.263 1.3551 1.7281 1.333 1.3694 2.3562 3.6603 0.9916 2142057 PK04_097262 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N07 compound treatment 2.045 2.0904 2.0707 1.471 1.5631 1.8328 1.375 1.4114 2.3874 3.632 0.9942 2141431 PK04_097263 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N08 compound treatment 1.857 1.9024 2.0022 1.813 1.9051 1.9743 1.467 1.5034 2.4524 3.7117 0.9948 2144369 PK04_097264 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N09 mock treatment 0.381 0.42639 0.6309 0.278 0.3701 0.5313 0.467 0.50345 1.0038 1.2505 0.9625 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N10 mock treatment 0.55 0.59539 0.8809 0.368 0.4601 0.6605 0.375 0.41145 0.8204 1.3636 0.9931 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N11 compound treatment 1.259 1.3044 1.7174 1.318 1.4101 1.7574 1.389 1.4254 2.3976 3.3905 0.9876 2141527 PK04_097265 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N12 compound treatment 6.262 6.3074 2.7371 3.208 3.3001 2.3325 2.524 2.5604 2.9749 4.6445 0.9951 2144009 PK04_097266 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N13 mock treatment 0.348 0.39339 0.582 0.421 0.5131 0.7365 0.444 0.48045 0.958 1.3144 0.98 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N14 mock treatment 0.65 0.69539 1.0289 0.167 0.2591 0.3719 0.375 0.41145 0.8204 1.2824 0.9378 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N15 compound treatment 1.95 1.9954 2.037 1.611 1.7031 1.8947 1.25 1.2864 2.2914 3.5929 0.9969 2141907 PK04_097267 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccccc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N16 compound treatment 2.136 2.1814 2.1011 2.105 2.1971 2.0727 1.667 1.7034 2.5797 3.8991 0.9947 2143157 PK04_097268 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N17 compound treatment 2.043 2.0884 2.07 1.15 1.2421 1.6636 1.125 1.1614 2.185 3.4171 0.9936 2141544 PK04_097269 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N18 compound treatment 1.048 1.0934 1.5813 1.667 1.7591 1.9179 1.4 1.4364 2.4055 3.4091 0.9855 2144297 PK04_097270 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N19 compound treatment 0.762 0.80739 1.1946 2.188 2.2801 2.0977 1.375 1.4114 2.3874 3.2792 0.9658 2141483 PK04_097271 O[C@@H](CNC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N20 compound treatment 2.095 2.1404 2.0876 1.625 1.7171 1.9006 1.412 1.4484 2.4141 3.6964 0.9951 2142217 PK04_097272 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N21 compound treatment 0.143 0.18839 0.2787 0.105 0.1971 0.2829 0.0 0.036445 0.0727 0.3662 0.9071 2141887 PK04_097273 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N22 compound treatment -0.143 -0.097614 -0.1444 0.158 0.2501 0.359 0.188 0.22445 0.4475 0.3823 0.6461 2143065 PK04_097274 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N23 compound treatment 1.519 1.5644 1.8563 2.19 2.2821 2.0983 1.944 1.9804 2.7299 3.8593 0.9866 2141817 PK04_097275 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 N24 compound treatment 4.548 4.5934 2.574 2.522 2.6141 2.1878 1.85 1.8864 2.6819 4.2976 0.9964 2144333 PK04_097276 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O01 compound treatment 0.565 0.61039 0.9031 0.889 0.9811 1.4083 0.471 0.50745 1.0118 1.9187 0.9813 2141166 PK04_097277 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O02 compound treatment 53.583 53.628 3.3985 43.315 43.407 3.2576 58.21 58.246 4.6017 6.4997 0.9873 2141900 PK04_097278 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O03 compound treatment 11.219 11.264 2.9801 14.393 14.485 2.9839 19.36 19.396 4.2509 5.8976 0.9849 2141790 PK04_097279 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O04 compound treatment 2.565 2.6104 2.226 2.333 2.4251 2.1388 1.533 1.5694 2.4964 3.9613 0.9978 2141883 PK04_097280 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O05 compound treatment 1.542 1.5874 1.8673 1.824 1.9161 1.9783 1.0 1.0364 2.0666 3.4134 0.9991 2141427 PK04_097281 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O06 compound treatment 3.333 3.3784 2.3937 3.607 3.6991 2.3991 4.042 4.0784 3.3726 4.7143 0.986 2141093 PK04_097282 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O07 compound treatment 2.571 2.6164 2.2275 3.412 3.5041 2.3679 3.667 3.7034 3.2956 4.5559 0.9842 2141812 PK04_097283 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O08 compound treatment 0.565 0.61039 0.9031 0.647 0.7391 1.061 0.5 0.53645 1.0696 1.7515 0.9971 2141430 PK04_097284 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O09 compound treatment 0.96 1.0054 1.4875 0.375 0.4671 0.6705 1.059 1.0954 2.1241 2.4723 0.923 2141454 PK04_097285 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O10 compound treatment 0.917 0.96239 1.4239 0.667 0.7591 1.0897 0.65 0.68645 1.3687 2.2414 0.9937 2141529 PK04_097286 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O11 mock treatment 0.077 0.12239 0.1811 0.0 0.092104 0.1322 0.167 0.20345 0.4056 0.4151 0.8956 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O12 mock treatment 0.906 0.95139 1.4076 0.619 0.7111 1.0208 0.421 0.45745 0.9121 1.9286 0.9822 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O13 compound treatment 1.818 1.8634 1.987 1.167 1.2591 1.6737 1.235 1.2714 2.2792 3.4293 0.9923 2141368 PK04_097287 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O14 compound treatment 3.1 3.1454 2.3487 3.118 3.2101 2.3159 2.533 2.5694 2.9781 4.4126 0.9929 2141362 PK04_097288 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O15 compound treatment 6.538 6.5834 2.7574 11.967 12.059 2.925 11.136 11.172 4.0093 5.5955 0.9856 2141460 PK04_097289 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O16 compound treatment 0.364 0.40939 0.6057 0.118 0.2101 0.3016 0.063 0.099445 0.1983 0.6383 0.9053 2141860 PK04_097290 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O17 compound treatment 1.167 1.2124 1.6611 1.611 1.7031 1.8947 1.2 1.2364 2.2501 3.3521 0.9923 2141175 PK04_097291 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O18 compound treatment 1.973 2.0184 2.0454 1.64 1.7321 1.9068 1.522 1.5584 2.4893 3.719 0.9934 2141486 PK04_097292 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O19 compound treatment 2.143 2.1884 2.1034 1.588 1.6801 1.885 1.313 1.3494 2.341 3.6542 0.9961 2141156 PK04_097293 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O20 compound treatment 2.318 2.3634 2.1576 1.875 1.9671 1.9966 1.313 1.3494 2.341 3.75 0.9979 2141685 PK04_097294 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O21 compound treatment 2.087 2.1324 2.0849 0.765 0.8571 1.2303 1.471 1.5074 2.4552 3.3316 0.9662 2141094 PK04_097295 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O22 compound treatment 3.167 3.2124 2.3621 2.429 2.5211 2.1643 1.789 1.8254 2.6492 4.1428 0.9966 2141379 PK04_097296 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O23 compound treatment -0.2 -0.15461 -0.2288 0.2 0.2921 0.4193 0.056 0.092445 0.1843 0.2164 0.4227 2141397 PK04_097297 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccccc3OCCO)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 O24 compound treatment 1.216 1.2614 1.6916 2.905 2.9971 2.2741 2.611 2.6474 3.0055 4.0248 0.9743 2065842 PK04_097298 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P01 compound treatment 1.296 1.3414 1.7389 1.0 1.0921 1.5677 1.25 1.2864 2.2914 3.232 0.9866 2141898 PK04_097299 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P02 compound treatment 3.696 3.7414 2.4561 3.733 3.8251 2.4181 3.214 3.2504 3.1869 4.654 0.9914 2143305 PK04_097300 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P03 compound treatment 2.533 2.5784 2.2176 1.895 1.9871 2.0037 2.667 2.7034 3.0246 4.1834 0.9838 2141555 PK04_097301 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P04 compound treatment 2.538 2.5834 2.2189 1.737 1.8291 1.9456 1.563 1.5994 2.5158 3.8568 0.9946 2144945 PK04_097302 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P05 compound treatment 2.542 2.5874 2.2199 1.625 1.7171 1.9006 2.75 2.7864 3.0519 4.141 0.98 2141923 PK04_097303 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P06 compound treatment 1.88 1.9254 2.011 1.105 1.1971 1.6361 1.474 1.5104 2.4572 3.5243 0.9867 2144433 PK04_097304 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P07 compound treatment 0.308 0.35339 0.5229 0.05 0.1421 0.204 0.182 0.21845 0.4356 0.6711 0.9447 2141482 PK04_097305 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P08 compound treatment 2.286 2.3314 2.1481 1.762 1.8541 1.9552 1.95 1.9864 2.7329 3.9468 0.9896 2143929 PK04_097306 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P09 compound treatment 2.233 2.2784 2.1319 0.875 0.9671 1.3882 1.318 1.3544 2.3448 3.3861 0.9787 2141698 PK04_097307 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P10 compound treatment 3.419 3.4644 2.4093 3.55 3.6421 2.3902 3.167 3.2034 3.1744 4.6038 0.9907 2142653 PK04_097308 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P11 mock treatment 1.563 1.6084 1.8772 1.12 1.2121 1.6454 1.545 1.5814 2.5042 3.4796 0.9841 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P12 mock treatment 0.333 0.37839 0.5598 0.5 0.5921 0.8499 0.421 0.45745 0.9121 1.3405 0.9809 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P13 compound treatment 6.897 6.9424 2.782 7.789 7.8811 2.7677 6.789 6.8254 3.7345 5.3603 0.9895 2141449 PK04_097309 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P14 compound treatment 1.222 1.2674 1.6953 1.529 1.6211 1.8592 1.643 1.6794 2.5653 3.5333 0.9833 2144933 PK04_097310 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P15 compound treatment 3.933 3.9784 2.4924 2.947 3.0391 2.2827 2.938 2.9744 3.11 4.5524 0.9912 2141416 PK04_097311 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P16 compound treatment 1.714 1.7594 1.9445 1.579 1.6711 1.8811 1.438 1.4744 2.4324 3.6131 0.9931 2144445 PK04_097312 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P17 compound treatment 2.042 2.0874 2.0696 0.66 0.7521 1.0796 1.75 1.7864 2.6276 3.3352 0.9489 2141453 PK04_097313 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P18 compound treatment 1.56 1.6054 1.8758 0.75 0.8421 1.2088 1.158 1.1944 2.2142 3.0593 0.9732 2142745 PK04_097314 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P19 compound treatment 2.231 2.2764 2.1313 2.7 2.7921 2.2298 2.043 2.0794 2.7776 4.1216 0.9929 2141541 PK04_097315 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P20 compound treatment 2.528 2.5734 2.2163 2.273 2.3651 2.1222 2.524 2.5604 2.9749 4.2224 0.988 2142193 PK04_097316 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P21 compound treatment 1.581 1.6264 1.8856 1.958 2.0501 2.0253 0.657 0.69345 1.3827 3.0562 0.988 2141134 PK04_097317 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P22 compound treatment 3.467 3.5124 2.4178 2.958 3.0501 2.2849 2.842 2.8784 3.0809 4.4939 0.9911 2142729 PK04_097318 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P23 compound treatment 1.697 1.7424 1.9372 0.259 0.3511 0.504 2.318 2.3544 2.8967 3.0818 0.8753 2141121 PK04_097319 OC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2097 P24 compound treatment 0.133 0.17839 0.2639 -0.045 0.047104 0.0676 -0.053 -0.016555 -0.033 0.1724 0.628 2144273 PK04_097320 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A01 compound treatment 1.333 1.3784 1.7598 1.211 1.3031 1.6991 1.267 1.3034 2.305 3.3278 0.9901 2141696 PK04_098001 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A02 compound treatment 1.833 1.8784 1.9929 1.353 1.4451 1.7755 1.4 1.4364 2.4055 3.5645 0.992 2144133 PK04_098002 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A03 compound treatment 2.567 2.6124 2.2265 2.567 2.6591 2.1987 2.2 2.2364 2.8478 4.1991 0.9924 2141089 PK04_098003 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A04 compound treatment 1.7 1.7454 1.9385 2.125 2.2171 2.0788 1.471 1.5074 2.4552 3.7369 0.9949 2142093 PK04_098004 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A05 compound treatment 1.905 1.9504 2.0204 1.55 1.6421 1.8685 1.474 1.5104 2.4572 3.6639 0.9931 2141744 PK04_098005 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A06 compound treatment 2.316 2.3614 2.157 1.444 1.5361 1.8201 1.533 1.5694 2.4964 3.7375 0.9919 2143237 PK04_098006 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A07 compound treatment 1.8 1.8454 1.9798 0.588 0.6801 0.9763 0.467 0.50345 1.0038 2.2863 0.9428 2141337 PK04_098007 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A08 compound treatment 1.156 1.2014 1.654 1.132 1.2241 1.6527 0.341 0.37745 0.7526 2.3436 0.9541 2144129 PK04_098008 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A09 compound treatment 0.263 0.30839 0.4563 0.444 0.5361 0.7696 0.5 0.53645 1.0696 1.3253 0.9504 2141791 PK04_098009 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A10 compound treatment 1.81 1.8554 1.9838 2.789 2.8811 2.2496 2.176 2.2124 2.8375 4.0824 0.9887 2144193 PK04_098010 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A11 compound treatment 1.261 1.3064 1.7186 1.08 1.1721 1.6204 0.737 0.77345 1.5422 2.8181 0.999 2141133 PK04_098011 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A12 compound treatment 14.156 14.201 3.0602 16.217 16.309 3.0195 14.5 14.536 4.132 5.8957 0.9887 2143993 PK04_098012 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A13 mock treatment 0.833 0.87839 1.2996 0.684 0.7761 1.1141 0.75 0.78645 1.5681 2.2989 0.9903 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A14 mock treatment 0.889 0.93439 1.3825 0.706 0.7981 1.1456 0.733 0.76945 1.5342 2.3454 0.9931 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A15 compound treatment 2.0 2.0454 2.055 1.857 1.9491 1.9902 1.683 1.7194 2.5891 3.8303 0.9927 2141695 PK04_098013 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A16 compound treatment 1.0 1.0454 1.5467 1.313 1.4051 1.7548 -0.014 0.022445 0.0448 1.932 0.8258 2144913 PK04_098014 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A17 compound treatment 3.78 3.8254 2.4693 4.185 4.2771 2.4796 3.83 3.8664 3.3304 4.78 0.9895 2141801 PK04_098015 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A18 compound treatment 2.5 2.5454 2.2088 2.105 2.1971 2.0727 1.875 1.9114 2.6949 4.0278 0.9935 2142117 PK04_098016 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A19 compound treatment 2.1 2.1454 2.0893 1.438 1.5301 1.8173 1.0 1.0364 2.0666 3.4486 0.9981 2141835 PK04_098017 O[C@@H](CNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A20 compound treatment 2.349 2.3944 2.1667 2.414 2.5061 2.1604 1.481 1.5174 2.462 3.9196 0.9981 2144205 PK04_098018 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A21 compound treatment 0.7 0.74539 1.1028 1.667 1.7591 1.9179 1.067 1.1034 2.1317 2.9747 0.9683 2141920 PK04_098019 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A22 compound treatment 1.905 1.9504 2.0204 2.105 2.1971 2.0727 1.875 1.9114 2.6949 3.9191 0.991 2141945 PK04_098020 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A23 compound treatment 0.667 0.71239 1.054 0.5 0.5921 0.8499 0.265 0.30145 0.6011 1.4463 0.9763 2141111 PK04_098021 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 A24 compound treatment 4.656 4.7014 2.5867 3.773 3.8651 2.4239 3.19 3.2264 3.1805 4.7292 0.993 2143385 PK04_098022 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B01 compound treatment 1.909 1.9544 2.0219 1.526 1.6181 1.8579 1.444 1.4804 2.4366 3.6468 0.9934 2142845 PK04_098023 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B02 compound treatment 1.286 1.3314 1.7332 1.222 1.3141 1.7054 1.313 1.3494 2.341 3.3368 0.9886 2143009 PK04_098024 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B03 compound treatment 2.3 2.3454 2.1523 1.667 1.7591 1.9179 1.111 1.1474 2.1724 3.6041 0.9985 2144209 PK04_098025 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B04 compound treatment 3.318 3.3634 2.391 2.526 2.6181 2.1887 2.067 2.1034 2.7888 4.2542 0.9949 2142037 PK04_098026 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B05 compound treatment 5.087 5.1324 2.6337 3.263 3.3551 2.3423 2.476 2.5124 2.9574 4.5804 0.9955 2144313 PK04_098027 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B06 compound treatment 2.348 2.3934 2.1664 1.85 1.9421 1.9877 2.0 2.0364 2.7572 3.9903 0.99 2143245 PK04_098028 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B07 compound treatment 3.0 3.0454 2.328 2.125 2.2171 2.0788 2.063 2.0994 2.7869 4.1533 0.9926 2144661 PK04_098029 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B08 compound treatment 2.048 2.0934 2.0717 1.647 1.7391 1.9097 1.563 1.5994 2.5158 3.7511 0.9931 2143409 PK04_098030 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B09 compound treatment 1.9 1.9454 2.0186 3.263 3.3551 2.3423 2.063 2.0994 2.7869 4.1268 0.9914 2144745 PK04_098031 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B10 compound treatment 1.762 1.8074 1.9644 1.6 1.6921 1.8901 1.563 1.5994 2.5158 3.6779 0.9915 2143049 PK04_098032 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B11 compound treatment 2.862 2.9074 2.2978 2.391 2.4831 2.1543 2.105 2.1414 2.8061 4.1905 0.9934 2143257 PK04_098033 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B12 compound treatment 5.578 5.6234 2.6807 2.826 2.9181 2.2575 3.15 3.1864 3.1698 4.6812 0.9906 2141502 PK04_098034 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B13 mock treatment -0.545 -0.49961 -0.7392 0.056 0.1481 0.2126 -0.176 -0.13955 -0.2783 -0.4647 -0.5681 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B14 mock treatment 0.19 0.23539 0.3483 0.222 0.3141 0.4509 0.313 0.34945 0.6968 0.8637 0.9596 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B15 compound treatment 4.429 4.4744 2.5595 6.0 6.0921 2.656 5.125 5.1614 3.5483 5.0598 0.9886 2142113 PK04_098035 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B16 compound treatment 1.292 1.3374 1.7366 1.474 1.5661 1.8342 0.875 0.91145 1.8173 3.1108 0.9997 2141859 PK04_098036 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B17 compound treatment 8.435 8.4804 2.8694 12.895 12.987 2.9494 17.188 17.224 4.2037 5.7866 0.9837 2144033 PK04_098037 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B18 compound treatment 1.083 1.1284 1.6056 0.85 0.9421 1.3523 1.0 1.0364 2.0666 2.9009 0.9848 2141540 PK04_098038 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B19 compound treatment 2.318 2.3634 2.1576 2.294 2.3861 2.128 1.813 1.8494 2.6622 4.0113 0.9944 2144437 PK04_098039 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B20 compound treatment 1.455 1.5004 1.8246 1.412 1.5041 1.8048 1.471 1.5074 2.4552 3.5129 0.9891 2144725 PK04_098040 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B21 compound treatment 2.0 2.0454 2.055 2.167 2.2591 2.0915 2.2 2.2364 2.8478 4.0381 0.9879 2143413 PK04_098041 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B22 compound treatment 2.476 2.5214 2.2023 2.85 2.9421 2.2626 2.438 2.4744 2.9432 4.2771 0.9909 2141509 PK04_098042 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B23 compound treatment 2.033 2.0784 2.0665 1.905 1.9971 2.0072 1.684 1.7204 2.5897 3.8471 0.9931 2142009 PK04_098043 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 B24 compound treatment 0.327 0.37239 0.551 0.444 0.5361 0.7696 0.625 0.66145 1.3189 1.5238 0.9387 2141342 PK04_098044 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C01 compound treatment 0.739 0.78439 1.1605 0.192 0.2841 0.4078 0.438 0.47445 0.946 1.4517 0.9355 2141145 PK04_098045 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C02 compound treatment 2.8 2.8454 2.2836 3.471 3.5631 2.3776 2.8 2.8364 3.0678 4.4624 0.9909 2143097 PK04_098046 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C03 compound treatment 36.474 36.519 3.3162 53.034 53.126 3.2981 60.45 60.486 4.6118 6.4814 0.9868 2141834 PK04_098047 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C04 compound treatment 2.524 2.5694 2.2152 2.588 2.6801 2.2038 2.125 2.1614 2.8151 4.1766 0.9931 2142605 PK04_098048 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C05 compound treatment 1.87 1.9154 2.0072 1.824 1.9161 1.9783 1.533 1.5694 2.4964 3.7423 0.994 2141398 PK04_098049 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C06 compound treatment 2.063 2.1084 2.0768 2.519 2.6111 2.187 1.87 1.9064 2.6923 4.0161 0.9934 2143013 PK04_098050 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C07 compound treatment 0.762 0.80739 1.1946 0.333 0.4251 0.6102 0.438 0.47445 0.946 1.5882 0.9676 2141793 PK04_098051 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C08 compound treatment 2.087 2.1324 2.0849 2.353 2.4451 2.1442 2.063 2.0994 2.7869 4.0507 0.9909 2143277 PK04_098052 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C09 compound treatment 3.091 3.1364 2.3469 3.632 3.7241 2.4029 2.059 2.0954 2.7851 4.3503 0.997 2141681 PK04_098053 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C10 compound treatment 2.087 2.1324 2.0849 3.4 3.4921 2.3659 2.5 2.5364 2.9662 4.2822 0.9891 2144125 PK04_098054 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C11 mock treatment -0.333 -0.28761 -0.4255 -0.2 -0.1079 -0.1549 -0.167 -0.13055 -0.2603 -0.4854 -0.9293 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C12 mock treatment -0.595 -0.54961 -0.8132 -0.905 -0.8129 -1.1669 -0.7 -0.66355 -1.3231 -1.9071 -0.9817 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C13 compound treatment 2.727 2.7724 2.2664 1.889 1.9811 2.0016 1.938 1.9744 2.7269 4.0385 0.9918 2141376 PK04_098055 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C14 compound treatment 2.8 2.8454 2.2836 2.765 2.8571 2.2443 2.467 2.5034 2.9541 4.3198 0.9916 2143897 PK04_098056 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C15 mock treatment 0.682 0.72739 1.0762 0.647 0.7391 1.061 0.533 0.56945 1.1354 1.8894 0.9996 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C16 mock treatment 0.273 0.31839 0.4711 0.353 0.4451 0.6389 0.267 0.30345 0.605 0.9902 0.9921 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C17 compound treatment 0.762 0.80739 1.1946 0.438 0.5301 0.7609 0.429 0.46545 0.9281 1.6648 0.9832 2141461 PK04_098057 O[C@@H](CNC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C18 compound treatment 1.368 1.4134 1.779 1.917 2.0091 2.0113 1.5 1.5364 2.4747 3.6171 0.9905 2143145 PK04_098058 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C19 compound treatment 1.286 1.3314 1.7332 0.941 1.0331 1.483 1.125 1.1614 2.185 3.1184 0.9872 2141551 PK04_098059 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C20 compound treatment 1.905 1.9504 2.0204 2.063 2.1551 2.0596 1.706 1.7424 2.6025 3.8581 0.993 2144941 PK04_098060 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C21 compound treatment 0.96 1.0054 1.4875 2.7 2.7921 2.2298 2.188 2.2244 2.8427 3.7874 0.9694 2141535 PK04_098061 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C22 compound treatment 1.957 2.0024 2.0396 2.19 2.2821 2.0983 1.667 1.7034 2.5797 3.8784 0.9942 2142185 PK04_098062 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C23 compound treatment 0.038 0.083386 0.1234 0.15 0.2421 0.3475 0.111 0.14745 0.294 0.4416 0.9364 2141425 PK04_098063 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 C24 compound treatment 5.054 5.0994 2.6303 6.667 6.7591 2.7027 6.0 6.0364 3.6556 5.1896 0.9881 2144353 PK04_098064 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D01 compound treatment 4.074 4.1194 2.5126 3.684 3.7761 2.4108 3.737 3.7734 3.3108 4.754 0.9894 2143317 PK04_098065 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D02 compound treatment 4.222 4.2674 2.5328 2.294 2.3861 2.128 2.313 2.3494 2.8946 4.3622 0.9924 2144805 PK04_098066 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D03 compound treatment 2.966 3.0114 2.3207 2.053 2.1451 2.0564 1.625 1.6614 2.5544 4.0019 0.9961 2142937 PK04_098067 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D04 compound treatment 3.037 3.0824 2.3357 2.889 2.9811 2.2708 2.353 2.3894 2.9106 4.34 0.9935 2141997 PK04_098068 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D05 compound treatment 3.958 4.0034 2.4961 0.44 0.5321 0.7638 0.176 0.21245 0.4236 2.1266 0.8042 2144781 PK04_098069 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D06 compound treatment 1.903 1.9484 2.0197 1.9 1.9921 2.0054 2.158 2.1944 2.8296 3.9576 0.9861 2144025 PK04_098070 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D07 compound treatment 2.296 2.3414 2.1511 2.667 2.7591 2.2223 2.25 2.2864 2.8689 4.1813 0.9912 2144817 PK04_098071 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D08 compound treatment 2.647 2.6924 2.2468 2.619 2.7111 2.2111 2.2 2.2364 2.8478 4.218 0.9929 2144197 PK04_098072 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D09 compound treatment 21.889 21.934 3.1899 25.212 25.304 3.1369 29.929 29.965 4.4055 6.1963 0.9869 2144761 PK04_098073 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D10 compound treatment 2.452 2.4974 2.1958 3.083 3.1751 2.3093 3.5 3.5364 3.2578 4.4819 0.9835 2142125 PK04_098074 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D11 mock treatment -0.108 -0.062614 -0.0926 -0.889 -0.7969 -1.1439 0.25 0.28645 0.5711 -0.3842 -0.2997 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D12 mock treatment -1.195 -1.1496 -1.7009 -0.913 -0.8209 -1.1784 -0.478 -0.44155 -0.8804 -2.1707 -0.9653 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D13 compound treatment 2.545 2.5904 2.2207 3.222 3.3141 2.335 1.846 1.8824 2.6798 4.1774 0.9967 2143225 PK04_098075 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D14 compound treatment 3.0 3.0454 2.328 1.778 1.8701 1.9612 1.706 1.7424 2.6025 3.9789 0.9935 2144233 PK04_098076 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D15 mock treatment 0.0 0.045386 0.0672 -0.15 -0.057896 -0.0831 0.059 0.095445 0.1903 0.1007 0.4612 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D16 mock treatment 0.154 0.19939 0.295 0.222 0.3141 0.4509 0.063 0.099445 0.1983 0.5451 0.9494 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D17 compound treatment 0.125 0.17039 0.2521 0.25 0.3421 0.4911 0.389 0.42545 0.8483 0.9188 0.9079 2143045 PK04_098077 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D18 compound treatment 2.667 2.7124 2.2518 2.476 2.5681 2.1763 1.905 1.9414 2.7103 4.1214 0.9951 2142013 PK04_098078 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D19 compound treatment 2.103 2.1484 2.0903 2.8 2.8921 2.2519 2.286 2.3224 2.8837 4.1719 0.99 2142213 PK04_098079 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D20 compound treatment -0.206 -0.16061 -0.2376 1.762 1.8541 1.9552 1.9 1.9364 2.7078 2.555 0.7631 2141447 PK04_098080 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D21 compound treatment 5.118 5.1634 2.6368 11.5 11.592 2.9117 12.759 12.795 4.0744 5.5558 0.9817 2143393 PK04_098081 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D22 compound treatment 1.781 1.8264 1.9722 1.088 1.1801 1.6254 1.261 1.2974 2.3002 3.4051 0.9903 2065844 PK04_098082 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D23 compound treatment 2.255 2.3004 2.1387 0.75 0.8421 1.2088 1.29 1.3264 2.3231 3.2739 0.9683 2144185 PK04_098083 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 D24 compound treatment 3.771 3.8164 2.4679 2.25 2.3421 2.1157 2.75 2.7864 3.0519 4.4083 0.9887 2141197 PK04_098084 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E01 mock treatment 0.222 0.26739 0.3956 0.118 0.2101 0.3016 -0.333 -0.29655 -0.5913 0.0611 0.0791 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E02 mock treatment 0.056 0.10139 0.15 -0.235 -0.1429 -0.2051 -0.067 -0.030555 -0.0609 -0.067 -0.2564 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E03 compound treatment 104.786 104.83 3.5253 97.576 97.668 3.4095 70.135 70.171 4.6507 6.6889 0.9897 2141526 PK04_098085 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E04 compound treatment 1.842 1.8874 1.9964 1.933 2.0251 2.0168 -0.01 0.026445 0.0527 2.3475 0.8271 2142637 PK04_098086 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E05 compound treatment 2.174 2.2194 2.1134 0.658 0.7501 1.0767 0.606 0.64245 1.281 2.5814 0.9576 2141181 PK04_098087 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(OCCO)cc5)[C@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E06 compound treatment 5.9 5.9454 2.7084 2.0 2.0921 2.0393 1.6 1.6364 2.539 4.207 0.9932 2142777 PK04_098088 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E07 compound treatment 0.19 0.23539 0.3483 0.25 0.3421 0.4911 0.2 0.23645 0.4714 0.7568 0.9897 2141090 PK04_098089 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E08 compound treatment 55.81 55.855 3.4067 64.185 64.277 3.3344 68.467 68.503 4.6445 6.5735 0.9877 2144801 PK04_098090 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E09 mock treatment -0.45 -0.40461 -0.5986 -0.111 -0.018896 -0.0271 -0.133 -0.096555 -0.1925 -0.4724 -0.7506 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E10 mock treatment -0.35 -0.30461 -0.4507 -0.4 -0.3079 -0.442 -0.471 -0.43455 -0.8665 -1.0156 -0.9474 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E11 compound treatment 15.186 15.231 3.0828 37.162 37.254 3.2255 32.2 32.236 4.4291 6.1992 0.9861 2141328 PK04_098091 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E12 compound treatment 3.429 3.4744 2.4111 2.818 2.9101 2.2558 3.2 3.2364 3.1832 4.5323 0.9882 2144117 PK04_098092 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E13 compound treatment 1.778 1.8234 1.971 1.647 1.7391 1.9097 1.563 1.5994 2.5158 3.693 0.9919 2141750 PK04_098093 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E14 compound treatment 1.944 1.9894 2.0349 1.412 1.5041 1.8048 1.313 1.3494 2.341 3.5683 0.9944 2142133 PK04_098094 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E15 compound treatment 1.381 1.4264 1.786 1.85 1.9421 1.9877 3.286 3.3224 3.2055 4.0295 0.9655 2141837 PK04_098095 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E16 compound treatment 2.105 2.1504 2.0909 2.429 2.5211 2.1643 -0.008 0.028445 0.0567 2.4895 0.8271 2143333 PK04_098096 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E17 mock treatment 0.857 0.90239 1.3351 0.389 0.4811 0.6906 0.438 0.47445 0.946 1.7157 0.966 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E18 mock treatment -0.018 0.027386 0.0405 0.133 0.2251 0.3231 0.2 0.23645 0.4714 0.4821 0.8415 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E19 compound treatment 1.81 1.8554 1.9838 1.529 1.6211 1.8592 1.0 1.0364 2.0666 3.4119 0.9991 2141392 PK04_098097 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E20 compound treatment 3.286 3.3314 2.385 8.053 8.1451 2.781 5.5 5.5364 3.5973 5.0595 0.9854 2144457 PK04_098098 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E21 compound treatment 0.55 0.59539 0.8809 0.588 0.6801 0.9763 0.467 0.50345 1.0038 1.6518 0.9985 2141783 PK04_098099 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E22 compound treatment 10.1 10.145 2.9411 12.0 12.092 2.926 13.588 13.624 4.1032 5.7563 0.9865 2142073 PK04_098100 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E23 compound treatment 1.469 1.5144 1.8316 1.571 1.6631 1.8777 1.962 1.9984 2.7388 3.7228 0.9817 2141929 PK04_098101 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccccc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 E24 compound treatment 3.622 3.6674 2.444 2.955 3.0471 2.2843 2.619 2.6554 3.0083 4.4667 0.9928 2141993 PK04_098102 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F01 mock treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 -0.187 -0.15055 -0.3002 -0.1071 -0.3441 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F02 mock treatment 0.0 0.045386 0.0672 0.222 0.3141 0.4509 0.188 0.22445 0.4475 0.5575 0.8727 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F03 compound treatment 2.571 2.6164 2.2275 2.0 2.0921 2.0393 1.733 1.7694 2.618 3.9749 0.9945 2142917 PK04_098103 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F04 compound treatment 2.917 2.9624 2.3101 2.474 2.5661 2.1758 1.647 1.6834 2.5677 4.0724 0.9976 2142953 PK04_098104 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F05 compound treatment 2.043 2.0884 2.07 1.824 1.9161 1.9783 1.333 1.3694 2.3562 3.6976 0.9972 2144897 PK04_098105 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F06 compound treatment 2.12 2.1654 2.0959 1.636 1.7281 1.9052 1.75 1.7864 2.6276 3.827 0.9906 2144329 PK04_098106 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F07 compound treatment 29.286 29.331 3.2647 48.0 48.092 3.2784 41.625 41.661 4.5076 6.3801 0.9877 2144721 PK04_098107 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F08 compound treatment 1.5 1.5454 1.847 1.294 1.3861 1.7448 1.625 1.6614 2.5544 3.5485 0.9849 2143969 PK04_098108 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F09 mock treatment 0.238 0.28339 0.4193 0.333 0.4251 0.6102 0.125 0.16145 0.3219 0.7802 0.9664 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F10 mock treatment 0.273 0.31839 0.4711 0.105 0.1971 0.2829 0.063 0.099445 0.1983 0.5498 0.9411 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F11 compound treatment 2.75 2.7954 2.2719 2.0 2.0921 2.0393 1.684 1.7204 2.5897 3.9842 0.9952 2141973 PK04_098109 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F12 compound treatment 7.8 7.8454 2.8364 6.429 6.5211 2.6868 7.115 7.1514 3.7634 5.3616 0.9884 2141515 PK04_098110 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F13 compound treatment 2.056 2.1014 2.0744 2.625 2.7171 2.2126 2.6 2.6364 3.0017 4.2081 0.9862 2144053 PK04_098111 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F14 compound treatment 2.0 2.0454 2.055 1.667 1.7591 1.9179 1.125 1.1614 2.185 3.5552 0.9986 2143249 PK04_098112 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F15 compound treatment 2.3 2.3454 2.1523 1.778 1.8701 1.9612 1.438 1.4744 2.4324 3.7793 0.9961 2144873 PK04_098113 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F16 compound treatment 2.0 2.0454 2.055 1.714 1.8061 1.9366 1.353 1.3894 2.3712 3.6735 0.9963 2141199 PK04_098114 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F17 mock treatment 0.409 0.45439 0.6723 0.412 0.5041 0.7236 0.2 0.23645 0.4714 1.0781 0.9851 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F18 mock treatment 0.333 0.37839 0.5598 0.0 0.092104 0.1322 0.25 0.28645 0.5711 0.7293 0.8997 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F19 compound treatment 2.65 2.6954 2.2476 3.467 3.5591 2.3769 2.733 2.7694 3.0464 4.4288 0.9908 2142825 PK04_098115 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F20 compound treatment 1.435 1.4804 1.8144 1.579 1.6711 1.8811 1.529 1.5654 2.4938 3.5734 0.9892 2144217 PK04_098116 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F21 compound treatment 2.095 2.1404 2.0876 2.353 2.4451 2.1442 1.588 1.6244 2.5315 3.9048 0.9962 2144057 PK04_098117 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F22 compound treatment 0.727 0.77239 1.1428 1.053 1.1451 1.603 0.824 0.86045 1.7156 2.5758 0.9864 2141689 PK04_098118 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F23 compound treatment 2.714 2.7594 2.2633 2.4 2.4921 2.1567 1.684 1.7204 2.5897 4.047 0.9969 2144037 PK04_098119 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 F24 compound treatment 5.074 5.1194 2.6324 3.522 3.6141 2.3858 3.5 3.5364 3.2578 4.7781 0.9913 2141464 PK04_098120 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G01 compound treatment 1.783 1.8284 1.973 1.842 1.9341 1.9848 1.706 1.7424 2.6025 3.7876 0.9911 2141573 PK04_098121 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G02 compound treatment 6.75 6.7954 2.7722 8.5 8.5921 2.8022 6.867 6.9034 3.7416 5.3786 0.9897 2144113 PK04_098122 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G03 mock treatment 0.143 0.18839 0.2787 0.176 0.2681 0.3849 0.133 0.16945 0.3379 0.5782 0.9916 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G04 mock treatment 0.074 0.11939 0.1766 -0.056 0.036104 0.0518 0.267 0.30345 0.605 0.4812 0.7609 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G05 compound treatment 3.727 3.7724 2.461 2.0 2.0921 2.0393 1.857 1.8934 2.6856 4.1487 0.9938 2141531 PK04_098123 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G06 compound treatment 1.841 1.8864 1.996 2.697 2.7891 2.2292 2.226 2.2624 2.8589 4.09 0.9883 2143985 PK04_098124 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G07 compound treatment 2.143 2.1884 2.1034 1.875 1.9671 1.9966 1.75 1.7864 2.6276 3.8842 0.9925 2065843 PK04_098125 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G08 compound treatment 1.81 1.8554 1.9838 2.882 2.9741 2.2693 2.0 2.0364 2.7572 4.0474 0.9908 2144713 PK04_098126 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G09 compound treatment 3.346 3.3914 2.3961 3.947 4.0391 2.4484 2.833 2.8694 3.0782 4.5742 0.9932 2141779 PK04_098127 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G10 compound treatment 3.13 3.1754 2.3548 5.333 5.4251 2.6012 5.278 5.3144 3.5689 4.9218 0.9834 2142633 PK04_098128 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G11 compound treatment 0.559 0.60439 0.8942 0.478 0.5701 0.8184 0.68 0.71645 1.4285 1.8135 0.968 2141711 PK04_098129 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G12 compound treatment 5.237 5.2824 2.6487 3.364 3.4561 2.3598 3.5 3.5364 3.2578 4.7725 0.9909 2142689 PK04_098130 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G13 compound treatment 0.125 0.17039 0.2521 0.136 0.2281 0.3274 0.059 0.095445 0.1903 0.4445 0.9769 2141802 PK04_098131 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G14 compound treatment 2.421 2.4664 2.1872 2.333 2.4251 2.1388 1.933 1.9694 2.7244 4.0705 0.9937 2142905 PK04_098132 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G15 compound treatment 2.857 2.9024 2.2967 2.235 2.3271 2.1114 1.667 1.7034 2.5797 4.0344 0.9966 2141192 PK04_098133 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G16 compound treatment 2.2 2.2454 2.1216 1.526 1.6181 1.8579 1.438 1.4744 2.4324 3.7019 0.994 2142129 PK04_098134 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G17 compound treatment 3.174 3.2194 2.3635 2.588 2.6801 2.2038 2.133 2.1694 2.8186 4.2643 0.9944 2141728 PK04_098135 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G18 compound treatment 60.25 60.295 3.422 82.75 82.842 3.3806 85.8 85.836 4.7017 6.642 0.9875 2144641 PK04_098136 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G19 mock treatment 0.5 0.54539 0.8069 0.25 0.3421 0.4911 0.063 0.099445 0.1983 0.8639 0.895 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G20 mock treatment 0.143 0.18839 0.2787 0.118 0.2101 0.3016 0.188 0.22445 0.4475 0.5934 0.977 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G21 compound treatment 1.643 1.6884 1.9137 1.5 1.5921 1.8461 1.667 1.7034 2.5797 3.6601 0.988 2141885 PK04_098137 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccccc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G22 compound treatment 0.826 0.87139 1.2893 1.714 1.8061 1.9366 1.611 1.6474 2.5458 3.3323 0.9662 2144357 PK04_098138 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G23 compound treatment 24.289 24.334 3.2176 26.351 26.443 3.1476 28.027 28.063 4.3838 6.2059 0.9877 2141361 PK04_098139 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 G24 compound treatment 3.879 3.9244 2.4844 2.857 2.9491 2.2641 3.111 3.1474 3.1592 4.5655 0.9897 2142625 PK04_098140 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H01 compound treatment 3.261 3.3064 2.3803 3.333 3.4251 2.3545 1.684 1.7204 2.5897 4.2288 0.9991 2142737 PK04_098141 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H02 compound treatment 3.481 3.5264 2.4202 2.833 2.9251 2.259 2.389 2.4254 2.9246 4.3901 0.9938 2144017 PK04_098142 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H03 mock treatment 0.029 0.074386 0.1101 0.0 0.092104 0.1322 0.111 0.14745 0.294 0.3096 0.909 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H04 mock treatment 0.333 0.37839 0.5598 0.158 0.2501 0.359 0.2 0.23645 0.4714 0.8027 0.9846 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H05 compound treatment 3.231 3.2764 2.3746 2.238 2.3301 2.1122 2.389 2.4254 2.9246 4.279 0.9907 2143493 PK04_098143 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H06 compound treatment 2.7 2.7454 2.2599 1.381 1.4731 1.7895 1.0 1.0364 2.0666 3.5311 0.9955 2141857 PK04_098144 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H07 compound treatment 3.313 3.3584 2.39 2.762 2.8541 2.2437 2.667 2.7034 3.0246 4.4215 0.9913 2143497 PK04_098145 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H08 compound treatment 1.647 1.6924 1.9155 2.8 2.8921 2.2519 2.35 2.3864 2.9094 4.0858 0.985 2141183 PK04_098146 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H09 compound treatment 2.727 2.7724 2.2664 2.074 2.1661 2.063 2.292 2.3284 2.8862 4.1659 0.9896 2143289 PK04_098147 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H10 compound treatment 4.167 4.2124 2.5254 7.424 7.5161 2.7481 5.08 5.1164 3.5421 5.0897 0.9892 2142033 PK04_098148 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H11 compound treatment 0.677 0.72239 1.0688 0.803 0.8951 1.2849 0.952 0.98845 1.9709 2.4968 0.9662 2143345 PK04_098149 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H12 compound treatment 1.033 1.0784 1.5707 1.655 1.7471 1.913 1.733 1.7694 2.618 3.5228 0.9778 2141965 PK04_098150 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H13 compound treatment 2.522 2.5674 2.2147 3.118 3.2101 2.3159 2.765 2.8014 3.0567 4.3805 0.9892 2142053 PK04_098151 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H14 compound treatment 2.097 2.1424 2.0883 2.056 2.1481 2.0573 2.059 2.0954 2.7851 4.0014 0.9896 2143285 PK04_098152 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H15 compound treatment 14.273 14.318 3.0629 15.565 15.657 3.0074 15.579 15.615 4.1629 5.9082 0.988 2143953 PK04_098153 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H16 compound treatment 2.269 2.3144 2.1429 1.75 1.8421 1.9506 1.125 1.1614 2.185 3.6249 0.9988 2142849 PK04_098154 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H17 compound treatment 4.846 4.8914 2.6082 0.083 0.1751 0.2514 0.316 0.35245 0.7027 2.0567 0.7581 2142197 PK04_098155 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H18 compound treatment 2.037 2.0824 2.0679 1.636 1.7281 1.9052 1.857 1.8934 2.6856 3.8444 0.9887 2141678 PK04_098156 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H19 mock treatment 0.188 0.23339 0.3453 0.05 0.1421 0.204 0.143 0.17945 0.3578 0.5237 0.9744 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H20 mock treatment -0.273 -0.22761 -0.3368 0.0 0.092104 0.1322 0.136 0.17245 0.3438 0.0804 0.1611 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H21 compound treatment 2.643 2.6884 2.2458 2.357 2.4491 2.1453 2.48 2.5164 2.9589 4.2435 0.9892 2142657 PK04_098157 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H22 compound treatment 2.867 2.9124 2.2989 4.188 4.2801 2.48 3.565 3.6014 3.2728 4.6486 0.9878 2141194 PK04_098158 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H23 compound treatment 0.733 0.77839 1.1517 0.5 0.5921 0.8499 0.851 0.88745 1.7695 2.1772 0.9566 2142665 PK04_098159 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 H24 compound treatment 0.426 0.47139 0.6974 -0.139 -0.046896 -0.0673 0.257 0.29345 0.5851 0.7016 0.7686 2141813 PK04_098160 O[C@@H](CNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I01 compound treatment 2.158 2.2034 2.1083 2.0 2.0921 2.0393 2.0 2.0364 2.7572 3.9865 0.9903 2141395 PK04_098161 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I02 compound treatment 0.833 0.87839 1.2996 1.444 1.5361 1.8201 1.313 1.3494 2.341 3.1527 0.9738 2144813 PK04_098162 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I03 compound treatment 1.857 1.9024 2.0022 2.0 2.0921 2.0393 1.95 1.9864 2.7329 3.9112 0.9891 2141107 PK04_098163 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I04 compound treatment 2.263 2.3084 2.1411 2.867 2.9591 2.2662 0.469 0.50545 1.0078 3.1264 0.9542 2142597 PK04_098164 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I05 mock treatment 0.19 0.23539 0.3483 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.3965 0.9311 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I06 mock treatment 0.037 0.082386 0.1219 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1887 0.9727 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I07 compound treatment 0.409 0.45439 0.6723 0.412 0.5041 0.7236 0.313 0.34945 0.6968 1.2082 0.9995 2141144 PK04_098165 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I08 compound treatment 2.043 2.0884 2.07 2.65 2.7421 2.2184 2.412 2.4484 2.9334 4.1695 0.988 2142693 PK04_098166 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I09 compound treatment 0.5 0.54539 0.8069 0.444 0.5361 0.7696 0.4 0.43645 0.8702 1.4126 0.9987 2141896 PK04_098167 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccccc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I10 compound treatment 2.095 2.1404 2.0876 2.762 2.8541 2.2437 2.412 2.4484 2.9334 4.1943 0.9887 2141957 PK04_098168 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I11 compound treatment 14.882 14.927 3.0764 26.972 27.064 3.1532 18.704 18.74 4.2375 6.0431 0.9887 2141394 PK04_098169 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I12 compound treatment 3.486 3.5314 2.4211 2.5 2.5921 2.1823 2.143 2.1794 2.8231 4.2877 0.9943 2142049 PK04_098170 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I13 compound treatment 0.789 0.83439 1.2345 2.056 2.1481 2.0573 1.75 1.7864 2.6276 3.4176 0.9605 2141346 PK04_098171 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I14 compound treatment 1.947 1.9924 2.0359 2.118 2.2101 2.0767 2.333 2.3694 2.9026 4.0503 0.9857 2143477 PK04_098172 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I15 compound treatment 1.522 1.5674 1.8577 1.652 1.7441 1.9117 2.286 2.3224 2.8837 3.8412 0.9781 2141373 PK04_098173 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I16 compound treatment 1.526 1.5714 1.8596 2.813 2.9051 2.2547 2.267 2.3034 2.8759 4.0359 0.9843 2144645 PK04_098174 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I17 compound treatment 0.5 0.54539 0.8069 0.474 0.5661 0.8126 0.563 0.59945 1.1952 1.6251 0.9818 2141116 PK04_098175 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I18 compound treatment 2.833 2.8784 2.2912 1.438 1.5301 1.8173 1.313 1.3494 2.341 3.7236 0.994 2142097 PK04_098176 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I19 compound treatment 0.636 0.68139 1.0081 0.833 0.9251 1.3279 0.467 0.50345 1.0038 1.9283 0.9908 2141442 PK04_098177 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I20 compound treatment 1.652 1.6974 1.9177 1.55 1.6421 1.8685 1.647 1.6834 2.5677 3.6684 0.9889 2142005 PK04_098178 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I21 mock treatment -0.25 -0.20461 -0.3027 -0.222 -0.1299 -0.1865 -0.067 -0.030555 -0.0609 -0.3176 -0.8805 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I22 mock treatment 0.15 0.19539 0.2891 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.4291 0.9485 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I23 compound treatment 2.133 2.1784 2.1002 3.346 3.4381 2.3567 2.13 2.1664 2.8173 4.1998 0.9926 2141137 PK04_098179 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 I24 compound treatment 3.821 3.8664 2.4756 3.905 3.9971 2.4426 1.55 1.5864 2.5074 4.2872 0.9999 2144905 PK04_098180 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J01 compound treatment 2.632 2.6774 2.2431 2.294 2.3861 2.128 1.588 1.6244 2.5315 3.9853 0.9973 2142853 PK04_098181 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J02 compound treatment 0.889 0.93439 1.3825 1.0 1.0921 1.5677 1.063 1.0994 2.1279 2.9318 0.9829 2141434 PK04_098182 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J03 compound treatment 1.095 1.1404 1.6138 1.111 1.2031 1.6398 0.882 0.91845 1.8313 2.9358 0.9984 2142925 PK04_098183 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J04 compound treatment 1.36 1.4054 1.7747 0.864 0.9561 1.3724 0.263 0.29945 0.5971 2.1617 0.9312 2141810 PK04_098184 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J05 mock treatment 0.048 0.093386 0.1382 0.188 0.2801 0.4021 0.2 0.23645 0.4714 0.5841 0.9201 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J06 mock treatment 0.0 0.045386 0.0672 -0.037 0.055104 0.0791 -0.08 -0.043555 -0.0868 0.0343 0.2535 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J07 compound treatment 2.619 2.6644 2.2398 3.267 3.3591 2.343 3.133 3.1694 3.1652 4.4733 0.9874 2143253 PK04_098185 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J08 compound treatment 1.321 1.3664 1.7531 1.577 1.6691 1.8802 1.227 1.2634 2.2726 3.4098 0.9938 2141219 PK04_098186 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J09 compound treatment 0.238 0.28339 0.4193 0.824 0.9161 1.315 0.438 0.47445 0.946 1.5475 0.9248 2142945 PK04_098187 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J10 compound treatment 1.0 1.0454 1.5467 2.944 3.0361 2.282 2.176 2.2124 2.8375 3.8488 0.9728 2141450 PK04_098188 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J11 compound treatment 0.769 0.81439 1.2049 2.15 2.2421 2.0864 1.6 1.6364 2.539 3.3662 0.9617 2144285 PK04_098189 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J12 compound treatment 1.882 1.9274 2.0118 0.561 0.6531 0.9375 1.121 1.1574 2.1814 2.9622 0.9519 2141139 PK04_098190 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J13 compound treatment 3.19 3.2354 2.3666 3.824 3.9161 2.4313 3.353 3.3894 3.2223 4.6305 0.9896 2143473 PK04_098191 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J14 compound treatment 1.667 1.7124 1.9243 1.611 1.7031 1.8947 1.733 1.7694 2.618 3.7164 0.9881 2144013 PK04_098192 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J15 compound treatment 2.095 2.1404 2.0876 1.474 1.5661 1.8342 1.353 1.3894 2.3712 3.6332 0.9946 2142837 PK04_098193 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J16 compound treatment 2.259 2.3044 2.1399 1.696 1.7881 1.9295 1.381 1.4174 2.3918 3.7304 0.9962 2141784 PK04_098194 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J17 compound treatment 1.381 1.4264 1.786 0.938 1.0301 1.4787 2.933 2.9694 3.1085 3.6795 0.9488 2144425 PK04_098195 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J18 compound treatment 1.059 1.1044 1.589 0.714 0.8061 1.1571 0.69 0.72645 1.4485 2.4218 0.9918 2141332 PK04_098196 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J19 compound treatment 3.381 3.4264 2.4025 2.467 2.5591 2.174 2.438 2.4744 2.9432 4.3415 0.9918 2143957 PK04_098197 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J20 compound treatment 26.278 26.323 3.2378 60.448 60.54 3.3232 53.696 53.732 4.5798 6.4321 0.9866 2141933 PK04_098198 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J21 mock treatment 0.048 0.093386 0.1382 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.4283 0.8418 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J22 mock treatment 0.2 0.24539 0.3631 -0.158 -0.065896 -0.0946 0.118 0.15445 0.3079 0.3328 0.6856 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J23 compound treatment 2.4 2.4454 2.1813 2.45 2.5421 2.1697 2.35 2.3864 2.9094 4.1917 0.9899 2144049 PK04_098199 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 J24 compound treatment 8.778 8.8234 2.8858 7.095 7.1871 2.7292 7.382 7.4184 3.7856 5.4275 0.9891 2141196 PK04_098200 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K01 compound treatment 1.955 2.0004 2.0389 2.474 2.5661 2.1758 1.889 1.9254 2.7022 3.9934 0.9924 2141522 PK04_098201 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K02 compound treatment 2.316 2.3614 2.157 2.467 2.5591 2.174 1.533 1.5694 2.4964 3.9418 0.9977 2142617 PK04_098202 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K03 compound treatment 0.095 0.14039 0.2077 1.125 1.2171 1.6484 0.867 0.90345 1.8014 2.1117 0.8617 2141439 PK04_098203 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K04 compound treatment 2.16 2.2054 2.1089 1.842 1.9341 1.9848 1.438 1.4744 2.4324 3.7679 0.9963 2143329 PK04_098204 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K05 compound treatment 2.333 2.3784 2.162 2.25 2.3421 2.1157 1.643 1.6794 2.5653 3.9508 0.9961 2141725 PK04_098205 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K06 compound treatment 5.296 5.3414 2.6545 7.421 7.5131 2.748 6.889 6.9254 3.7436 5.2805 0.9872 2142973 PK04_098206 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K07 mock treatment 0.5 0.54539 0.8069 0.188 0.2801 0.4021 0.313 0.34945 0.6968 1.1003 0.9657 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K08 mock treatment 0.19 0.23539 0.3483 0.353 0.4451 0.6389 -0.053 -0.016555 -0.033 0.5509 0.7563 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K09 compound treatment 2.115 2.1604 2.0942 1.895 1.9871 2.0037 1.947 1.9834 2.7314 3.9429 0.99 2141136 PK04_098207 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K10 compound treatment 0.154 0.19939 0.295 0.1 0.1921 0.2758 0.211 0.24745 0.4934 0.6144 0.9636 2143005 PK04_098208 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K11 compound treatment 3.324 3.3694 2.3921 3.535 3.6271 2.3878 1.762 1.7984 2.6343 4.2806 0.9989 2141925 PK04_098209 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K12 compound treatment 3.389 3.4344 2.4039 3.286 3.3781 2.3464 2.556 2.5924 2.9863 4.4668 0.9938 2144741 PK04_098210 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K13 compound treatment -0.048 -0.0026137 -0.0039 1.353 1.4451 1.7755 0.625 0.66145 1.3189 1.7843 0.8067 2141147 PK04_098211 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K14 compound treatment 2.95 2.9954 2.3173 3.0 3.0921 2.2932 2.714 2.7504 3.0402 4.4171 0.9909 2143465 PK04_098212 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K15 mock treatment -0.227 -0.18161 -0.2687 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.1934 0.3462 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K16 mock treatment 0.13 0.17539 0.2595 0.389 0.4811 0.6906 0.067 0.10345 0.2063 0.6676 0.8715 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K17 compound treatment 3.333 3.3784 2.3937 3.375 3.4671 2.3617 2.714 2.7504 3.0402 4.5008 0.9928 2141530 PK04_098213 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K18 compound treatment 3.038 3.0834 2.336 3.667 3.7591 2.4083 2.765 2.8014 3.0567 4.5039 0.9923 2143169 PK04_098214 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K19 compound treatment 1.545 1.5904 1.8687 1.059 1.1511 1.6069 1.0 1.0364 2.0666 3.1998 0.9948 2141707 PK04_098215 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K20 compound treatment 2.636 2.6814 2.2441 5.053 5.1451 2.5752 2.63 2.6664 3.0121 4.5214 0.9928 2143073 PK04_098216 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K21 compound treatment 0.815 0.86039 1.273 0.65 0.7421 1.0653 0.684 0.72045 1.4365 2.1793 0.9928 2141428 PK04_098217 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K22 compound treatment 0.96 1.0054 1.4875 2.2 2.2921 2.1012 2.105 2.1414 2.8061 3.6921 0.9695 2142725 PK04_098218 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K23 mock treatment -0.406 -0.36061 -0.5335 0.68 0.7721 1.1083 -0.276 -0.23955 -0.4776 0.0561 0.0425 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 K24 mock treatment -0.744 -0.69861 -1.0336 -0.619 -0.5269 -0.7563 -0.611 -0.57455 -1.1456 -1.6949 -0.9863 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L01 compound treatment 3.0 3.0454 2.328 2.333 2.4251 2.1388 2.125 2.1614 2.8151 4.2042 0.9932 2143889 PK04_098219 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L02 compound treatment 0.719 0.76439 1.131 1.706 1.7981 1.9335 1.588 1.6244 2.5315 3.2308 0.9558 2141700 PK04_098220 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L03 compound treatment 2.094 2.1394 2.0873 3.667 3.7591 2.4083 5.15 5.1864 3.5517 4.6461 0.9736 2142733 PK04_098221 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L04 compound treatment 1.192 1.2374 1.6768 0.905 0.9971 1.4313 0.6 0.63645 1.269 2.5271 0.9935 2141934 PK04_098222 O[C@@H](CNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L05 compound treatment 17.577 17.622 3.1276 7.4 7.4921 2.7468 19.95 19.986 4.2624 5.8525 0.9823 2143873 PK04_098223 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L06 compound treatment 0.429 0.47439 0.7019 0.5 0.5921 0.8499 0.25 0.28645 0.5711 1.2257 0.9873 2141797 PK04_098224 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L07 mock treatment -0.032 0.013386 0.0198 -0.238 -0.1459 -0.2094 -0.045 -0.0085547 -0.0171 -0.1193 -0.5654 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L08 mock treatment -0.2 -0.15461 -0.2288 0.556 0.6481 0.9303 0.111 0.14745 0.294 0.5748 0.5736 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L09 compound treatment 1.048 1.0934 1.5813 1.323 1.4151 1.76 1.458 1.4944 2.4463 3.3415 0.9818 2142957 PK04_098225 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L10 compound treatment 0.719 0.76439 1.131 2.267 2.3591 2.1205 1.542 1.5784 2.5023 3.3219 0.9575 3413983 PK04_098226 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L11 compound treatment 1.984 2.0294 2.0493 1.107 1.1991 1.6373 0.952 0.98845 1.9709 3.2664 0.9955 2142717 PK04_098227 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L12 compound treatment -0.985 -0.93961 -1.3902 -0.514 -0.4219 -0.6056 -0.625 -0.58855 -1.1735 -1.8298 -0.9543 3413985 PK04_098228 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L13 compound treatment 3.769 3.8144 2.4676 3.842 3.9341 2.4338 3.0 3.0364 3.128 4.6358 0.9929 2143357 PK04_098229 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L14 compound treatment -0.786 -0.74061 -1.0958 -0.111 -0.018896 -0.0271 -0.278 -0.24155 -0.4816 -0.9264 -0.7737 3413987 PK04_098230 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L15 mock treatment -0.1 -0.054614 -0.0808 0.071 0.1631 0.2341 -0.148 -0.11155 -0.2224 -0.0399 -0.1198 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L16 mock treatment -0.115 -0.069614 -0.103 -0.05 0.042104 0.0604 -0.375 -0.33855 -0.675 -0.4143 -0.6044 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L17 compound treatment -0.084 -0.038614 -0.0571 0.44 0.5321 0.7638 0.074 0.11045 0.2202 0.5351 0.6715 2143089 PK04_098231 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L18 compound treatment 0.935 0.98039 1.4505 0.667 0.7591 1.0897 0.905 0.94145 1.8771 2.5504 0.9769 3413990 PK04_098232 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L19 compound treatment 2.375 2.4204 2.1742 2.476 2.5681 2.1763 2.522 2.5584 2.9742 4.2289 0.9883 2144137 PK04_098233 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L20 compound treatment 0.889 0.93439 1.3825 0.357 0.4491 0.6447 1.29 1.3264 2.3231 2.5116 0.9037 3413992 PK04_098234 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L21 compound treatment 2.833 2.8784 2.2912 2.625 2.7171 2.2126 2.2 2.2364 2.8478 4.2444 0.9934 2143369 PK04_098235 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L22 compound treatment 1.269 1.3144 1.7233 4.194 4.2861 2.4807 1.273 1.3094 2.3097 3.7607 0.989 3413998 PK04_098236 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@@H]4OC(=O)[C@H](Cc5cccc(Br)c5)C/C=C/C[C@@H](Cc6cccc(Br)c6)C(=O)O[C@@H]14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L23 mock treatment -0.083 -0.037614 -0.0557 -0.048 0.044104 0.0633 -0.034 0.0024453 0.0049 0.0072 0.0857 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 L24 mock treatment -0.973 -0.92761 -1.3725 -0.586 -0.4939 -0.709 -0.5 -0.46355 -0.9243 -1.7353 -0.964 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M01 compound treatment 1.722 1.7674 1.9478 2.211 2.3031 2.1044 1.438 1.4744 2.4324 3.7439 0.9957 2141977 PK04_098237 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M02 compound treatment 0.421 0.46639 0.69 0.313 0.4051 0.5815 0.4 0.43645 0.8702 1.2366 0.9864 2144277 PK04_098238 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M03 compound treatment 11.542 11.587 2.9904 12.818 12.91 2.9475 14.9 14.936 4.1439 5.8207 0.9867 2143353 PK04_098239 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M04 compound treatment 5.789 5.8344 2.6991 10.438 10.53 2.8783 10.2 10.236 3.9651 5.5093 0.9849 2142753 PK04_098240 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M05 compound treatment 4.196 4.2414 2.5293 4.232 4.3241 2.4855 5.759 5.7954 3.6284 4.9902 0.9836 2142713 PK04_098241 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M06 compound treatment 0.228 0.27339 0.4045 1.625 1.7171 1.9006 0.813 0.84945 1.6937 2.3087 0.8956 2143893 PK04_098242 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M07 compound treatment 1.6 1.6454 1.8944 1.882 1.9741 1.9991 1.467 1.5034 2.4524 3.6638 0.9935 2143173 PK04_098243 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M08 compound treatment 2.429 2.4744 2.1894 2.95 3.0421 2.2833 2.5 2.5364 2.9662 4.2948 0.9904 2143913 PK04_098244 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M09 mock treatment -0.143 -0.097614 -0.1444 -0.278 -0.1859 -0.2668 -0.375 -0.33855 -0.675 -0.6272 -0.8474 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M10 mock treatment 0.15 0.19539 0.2891 0.111 0.2031 0.2915 0.133 0.16945 0.3379 0.5303 0.9973 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M11 compound treatment 1.0 1.0454 1.5467 1.667 1.7591 1.9179 1.167 1.2034 2.222 3.2831 0.9896 2143965 PK04_098245 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M12 compound treatment 3.568 3.6134 2.4351 3.333 3.4251 2.3545 2.0 2.0364 2.7572 4.3572 0.9976 2144453 PK04_098246 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M13 mock treatment 0.056 0.10139 0.15 0.889 0.9811 1.4083 0.6 0.63645 1.269 1.6324 0.8584 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M14 mock treatment 0.222 0.26739 0.3956 0.278 0.3701 0.5313 0.0 0.036445 0.0727 0.5771 0.866 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M15 compound treatment 1.85 1.8954 1.9995 2.889 2.9811 2.2708 3.375 3.4114 3.2278 4.329 0.9785 2142065 PK04_098247 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M16 compound treatment 1.9 1.9454 2.0186 1.375 1.4671 1.7865 0.938 0.97445 1.9429 3.3186 0.9987 2143293 PK04_098248 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M17 compound treatment 1.364 1.4094 1.7768 0.944 1.0361 1.4873 0.833 0.86945 1.7336 2.8854 0.9971 2142857 PK04_098249 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M18 compound treatment 1.25 1.2954 1.7121 0.8 0.8921 1.2806 0.8 0.83645 1.6678 2.6907 0.9923 2142613 PK04_098250 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M19 compound treatment 1.737 1.7824 1.9541 1.0 1.0921 1.5677 1.0 1.0364 2.0666 3.2264 0.9935 2142697 PK04_098251 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M20 compound treatment 2.545 2.5904 2.2207 1.944 2.0361 2.0206 1.733 1.7694 2.618 3.9602 0.9942 2144821 PK04_098252 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M21 compound treatment -0.091 -0.045614 -0.0675 0.0 0.092104 0.1322 -0.071 -0.034555 -0.0689 -0.0024 -0.0147 2142965 PK04_098253 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M22 compound treatment 1.364 1.4094 1.7768 1.444 1.5361 1.8201 0.813 0.84945 1.6937 3.0546 0.9996 2144777 PK04_098254 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M23 compound treatment 1.048 1.0934 1.5813 0.632 0.7241 1.0394 0.333 0.36945 0.7366 1.9384 0.9546 2141143 PK04_098255 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 M24 compound treatment 1.077 1.1224 1.6015 1.211 1.3031 1.6991 1.053 1.0894 2.1184 3.1287 0.9924 2144937 PK04_098256 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N01 compound treatment 2.381 2.4264 2.1759 3.056 3.1481 2.3042 2.375 2.4114 2.9192 4.2719 0.9915 2144901 PK04_098257 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N02 compound treatment 0.952 0.99739 1.4757 1.056 1.1481 1.605 0.867 0.90345 1.8014 2.8186 0.9966 3413999 PK04_098258 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N03 compound treatment 1.913 1.9584 2.0234 1.5 1.5921 1.8461 1.294 1.3304 2.3263 3.5772 0.9954 2143297 PK04_098259 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N04 compound treatment 2.107 2.1524 2.0916 1.909 2.0011 2.0086 1.095 1.1314 2.1578 3.613 0.9996 3414005 PK04_098260 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N05 compound treatment 2.619 2.6644 2.2398 1.444 1.5361 1.8201 1.2 1.2364 2.2501 3.6431 0.9955 2142017 PK04_098261 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N06 compound treatment 0.056 0.10139 0.15 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.2866 0.9781 3188747 PK04_098262 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)CCc3ccccc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N07 compound treatment 1.571 1.6164 1.881 0.938 1.0301 1.4787 0.684 0.72045 1.4365 2.7691 0.9922 2143017 PK04_098263 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N08 compound treatment -0.015 0.030386 0.045 0.359 0.4511 0.6475 -0.017 0.019445 0.0388 0.4222 0.6493 3188748 PK04_098264 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)c3ccc(Br)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N09 mock treatment -0.045 3.8632E-4 6.0E-4 0.056 0.1481 0.2126 -0.125 -0.088555 -0.1766 0.0211 0.0765 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N10 mock treatment -0.048 -0.0026137 -0.0039 -0.053 0.039104 0.0561 -0.059 -0.022555 -0.045 0.0042 0.0585 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N11 compound treatment 1.111 1.1564 1.6246 2.381 2.4731 2.1517 2.0 2.0364 2.7572 3.7721 0.9782 2144265 PK04_098265 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N12 compound treatment 4.821 4.8664 2.6054 3.773 3.8651 2.4239 2.957 2.9934 3.1156 4.7025 0.9942 3069249 PK04_098266 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)c3c(OC)cccc3OC)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N13 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.0857 0.5465 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N14 mock treatment -0.158 -0.11261 -0.1666 0.176 0.2681 0.3849 0.267 0.30345 0.605 0.4753 0.6457 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N15 compound treatment 1.3 1.3454 1.7412 0.824 0.9161 1.315 0.438 0.47445 0.946 2.3107 0.9716 2143165 PK04_098267 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N16 compound treatment 1.05 1.0954 1.5827 1.125 1.2171 1.6484 0.857 0.89345 1.7814 2.894 0.9988 3188751 PK04_098268 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccccc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N17 compound treatment 0.348 0.39339 0.582 0.192 0.2841 0.4078 0.115 0.15145 0.302 0.7458 0.9659 2144365 PK04_098269 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N18 compound treatment 0.6 0.64539 0.9549 1.235 1.3271 1.7127 0.625 0.66145 1.3189 2.3015 0.9739 3188752 PK04_098270 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3cccc(F)c3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N19 compound treatment 2.0 2.0454 2.055 2.667 2.7591 2.2223 1.75 1.7864 2.6276 3.9865 0.9946 2142105 PK04_098271 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N20 compound treatment 1.2 1.2454 1.6818 1.0 1.0921 1.5677 1.067 1.1034 2.1317 3.1068 0.9909 3068687 PK04_098272 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(OC)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N21 compound treatment 0.238 0.28339 0.4193 0.529 0.6211 0.8916 0.118 0.15445 0.3079 0.9346 0.9054 2144245 PK04_098273 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N22 compound treatment 0.143 0.18839 0.2787 0.35 0.4421 0.6346 0.294 0.33045 0.6589 0.9077 0.9492 3068689 PK04_098274 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N23 compound treatment 2.583 2.6284 2.2306 3.263 3.3551 2.3423 1.696 1.7324 2.5967 4.1394 0.998 2143153 PK04_098275 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 N24 compound treatment 4.088 4.1334 2.5146 3.409 3.5011 2.3674 2.8 2.8364 3.0678 4.5898 0.9936 3188876 PK04_098276 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O01 compound treatment 1.55 1.5954 1.8711 1.611 1.7031 1.8947 1.688 1.7244 2.592 3.6707 0.9878 2143373 PK04_098277 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O02 compound treatment 3.3 3.3454 2.3876 2.625 2.7171 2.2126 2.143 2.1794 2.8231 4.2858 0.9947 2142209 PK04_098278 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O03 compound treatment 0.667 0.71239 1.054 2.412 2.5041 2.1598 1.4 1.4364 2.4055 3.2444 0.9541 2144345 PK04_098279 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O04 compound treatment 7.261 7.3064 2.8051 20.056 20.148 3.0786 15.333 15.369 4.1562 5.7965 0.9852 2142673 PK04_098280 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O05 compound treatment 3.3 3.3454 2.3876 2.375 2.4671 2.1501 2.714 2.7504 3.0402 4.3751 0.9891 2143977 PK04_098281 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O06 compound treatment 3.667 3.7124 2.4514 3.176 3.2681 2.3267 2.235 2.2714 2.8626 4.4114 0.996 2142077 PK04_098282 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O07 compound treatment 1.654 1.6994 1.9186 2.0 2.0921 2.0393 1.813 1.8494 2.6622 3.8221 0.9893 2141985 PK04_098283 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O08 compound treatment 2.5 2.5454 2.2088 2.895 2.9871 2.272 1.667 1.7034 2.5797 4.0764 0.9976 2143485 PK04_098284 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O09 compound treatment 2.107 2.1524 2.0916 2.1 2.1921 2.0711 1.636 1.6724 2.5611 3.882 0.9949 2144665 PK04_098285 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O10 compound treatment 2.219 2.2644 2.1276 2.286 2.3781 2.1258 1.789 1.8254 2.6492 3.9852 0.9943 2143273 PK04_098286 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O11 mock treatment -0.733 -0.68761 -1.0174 0.286 0.3781 0.5428 -0.304 -0.26755 -0.5335 -0.582 -0.4581 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O12 mock treatment -0.205 -0.15961 -0.2362 0.095 0.1871 0.2686 2.056 2.0924 2.7837 1.6259 0.5793 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O13 compound treatment 0.0 0.045386 0.0672 0.278 0.3701 0.5313 0.118 0.15445 0.3079 0.5233 0.8471 2144773 PK04_098287 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O14 compound treatment 2.148 2.1934 2.105 1.87 1.9621 1.9949 1.556 1.5924 2.5113 3.817 0.995 2143945 PK04_098288 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O15 compound treatment 0.435 0.48039 0.7108 1.65 1.7421 1.9109 1.188 1.2244 2.24 2.8069 0.9267 2144317 PK04_098289 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O16 compound treatment 1.417 1.4624 1.805 0.826 0.9181 1.3179 0.043 0.079445 0.1584 1.8945 0.8455 2143905 PK04_098290 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O17 compound treatment 1.043 1.0884 1.5778 2.188 2.2801 2.0977 2.0 2.0364 2.7572 3.7139 0.9756 2143917 PK04_098291 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O18 compound treatment 2.182 2.2274 2.1159 3.375 3.4671 2.3617 1.813 1.8494 2.6622 4.1222 0.9956 2144253 PK04_098292 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O19 compound treatment 1.238 1.2834 1.7049 1.667 1.7591 1.9179 0.947 0.98345 1.9609 3.2237 0.9982 2144105 PK04_098293 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O20 compound treatment 1.048 1.0934 1.5813 2.176 2.2681 2.0942 0.389 0.42545 0.8483 2.6118 0.947 2144293 PK04_098294 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O21 compound treatment 0.143 0.18839 0.2787 0.5 0.5921 0.8499 0.235 0.27145 0.5412 0.9641 0.9222 2142997 PK04_098295 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O22 compound treatment 1.952 1.9974 2.0378 2.105 2.1971 2.0727 1.778 1.8144 2.6431 3.8992 0.9925 2144737 PK04_098296 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O23 compound treatment 0.0 0.045386 0.0672 -0.1 -0.0078959 -0.0113 -0.111 -0.074555 -0.1487 -0.0536 -0.3278 2141452 PK04_098297 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 O24 compound treatment 3.889 3.9344 2.4859 2.783 2.8751 2.2483 2.5 2.5364 2.9662 4.4458 0.9933 2142677 PK04_098298 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P01 compound treatment 2.154 2.1994 2.107 2.25 2.3421 2.1157 1.611 1.6474 2.5458 3.9078 0.9959 2144005 PK04_098299 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P02 compound treatment -0.25 -0.20461 -0.3027 1.526 1.6181 1.8579 1.158 1.1944 2.2142 2.1762 0.7488 3068772 PK04_098300 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(C#N)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P03 compound treatment 16.417 16.462 3.1071 22.367 22.459 3.107 5.705 5.7414 3.6221 5.6789 0.9973 2142593 PK04_098301 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P04 compound treatment 1.037 1.0824 1.5735 0.55 0.6421 0.9217 0.25 0.28645 0.5711 1.7704 0.9264 3000699 PK04_098302 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P05 compound treatment 0.585 0.63039 0.9327 47.087 47.179 3.2746 7.415 7.4514 3.7883 4.6162 0.9063 2144921 PK04_098303 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P06 compound treatment 1.097 1.1424 1.6152 1.048 1.1401 1.5997 1.2 1.2364 2.2501 3.1553 0.9864 3000700 PK04_098304 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P07 compound treatment 1.538 1.5834 1.8654 2.095 2.1871 2.0696 2.318 2.3544 2.8967 3.9443 0.9814 2143937 PK04_098305 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P08 compound treatment 0.2 0.24539 0.3631 0.958 1.0501 1.5074 0.593 0.62945 1.2551 1.8045 0.9046 3000701 PK04_098306 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P09 compound treatment 1.058 1.1034 1.5883 2.333 2.4251 2.1388 2.32 2.3564 2.8975 3.8247 0.9717 2144785 PK04_098307 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P10 compound treatment 0.096 0.14139 0.2092 1.824 1.9161 1.9783 1.619 1.6554 2.5508 2.7356 0.8457 3089322 PK04_098308 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P11 mock treatment 0.25 0.29539 0.437 0.412 0.5041 0.7236 0.261 0.29745 0.5931 1.0125 0.9805 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P12 mock treatment -0.972 -0.92661 -1.371 -0.839 -0.7469 -1.0721 -0.571 -0.53455 -1.0658 -2.0259 -0.9927 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P13 compound treatment 1.56 1.6054 1.8758 2.059 2.1511 2.0583 0.867 0.90345 1.8014 3.3114 0.9984 2144213 PK04_098309 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P14 compound treatment 0.6 0.64539 0.9549 2.5 2.5921 2.1823 1.857 1.8934 2.6856 3.3618 0.9365 3089323 PK04_098310 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P15 compound treatment 2.273 2.3184 2.1442 2.412 2.5041 2.1598 1.313 1.3494 2.341 3.8365 0.9992 2144225 PK04_098311 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P16 compound treatment 0.261 0.30639 0.4533 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.4289 0.8447 3000703 PK04_098312 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P17 compound treatment -0.136 -0.090614 -0.1341 -0.056 0.036104 0.0518 -0.125 -0.088555 -0.1766 -0.1494 -0.6563 2141953 PK04_098313 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P18 compound treatment -0.08 -0.034614 -0.0512 0.563 0.6551 0.9404 0.161 0.19745 0.3937 0.7407 0.7256 3000704 PK04_098314 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)c4cc5ccccc5[nH]4)[C@H]1OC(=O)c6cc7ccccc7[nH]6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P19 compound treatment 2.308 2.3534 2.1546 1.824 1.9161 1.9783 1.625 1.6614 2.5544 3.8609 0.9942 2143337 PK04_098315 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P20 compound treatment 1.227 1.2724 1.6983 1.688 1.7801 1.9263 1.941 1.9774 2.7284 3.6679 0.9789 3089326 PK04_098316 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P21 compound treatment 7.031 7.0764 2.7907 7.087 7.1791 2.7288 5.731 5.7674 3.6251 5.2797 0.9911 2143233 PK04_098317 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P22 compound treatment 1.567 1.6124 1.8791 1.85 1.9421 1.9877 2.0 2.0364 2.7572 3.8244 0.9847 3089328 PK04_098318 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P23 compound treatment 1.548 1.5934 1.8702 1.143 1.2351 1.6594 0.864 0.90045 1.7954 3.0743 0.9988 2142969 PK04_098319 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2098 P24 compound treatment 1.886 1.9314 2.0133 1.25 1.3421 1.721 0.947 0.98345 1.9609 3.2881 0.9978 3189006 PK04_098320 CC(C)[Si](OCCCNS(=O)(=O)c1ccc(Br)cc1)(C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A01 mock treatment 0.0 0.045386 0.0672 0.222 0.3141 0.4509 0.0 0.036445 0.0727 0.341 0.7388 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A02 mock treatment -0.222 -0.17661 -0.2613 -0.062 0.030104 0.0432 -0.133 -0.096555 -0.1925 -0.2371 -0.724 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A03 compound treatment 0.4 0.44539 0.659 0.316 0.4081 0.5858 0.375 0.41145 0.8204 1.1923 0.99 3076292 SMP2_000001 C[C@H](CCCC(C)(C)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A04 compound treatment -0.25 -0.20461 -0.3027 -0.125 -0.032896 -0.0472 -0.353 -0.31655 -0.6312 -0.5665 -0.8074 170 SMP2_000002 CCCCCCCC[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A05 compound treatment 1.828 1.8734 1.9909 0.543 0.6351 0.9117 1.524 1.5604 2.4906 3.1137 0.9389 3076293 SMP2_000003 CN(C)CC/C=C/1\c2ccccc2CC(O)c3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A06 compound treatment 0.45 0.49539 0.733 0.467 0.5591 0.8026 0.467 0.50345 1.0038 1.4661 0.9909 2153 SMP2_000004 C[C@@H]1[C@@H](OC(=O)/C=C/C=C/c2ccccc2)[C@@]3(OC4(O[C@@H]3[C@@H]5[C@@H]6O[C@]6(CO)[C@@H](O)[C@@]7(O)[C@@H](C=C(C)C7=O)[C@@]15O4)c8ccccc8)C(=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A07 compound treatment 1.526 1.5714 1.8596 1.063 1.1551 1.6095 0.929 0.96545 1.925 3.1143 0.9972 3471112 SMP2_000005 CCOC(=O)CCC(=O)OC1C(CC(C)OC1OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A08 compound treatment 1.455 1.5004 1.8246 0.789 0.8811 1.2648 0.647 0.68345 1.3627 2.5704 0.9867 2199 SMP2_000006 CC(C(C)c1ccc(O)cn1)C(N)C(=O)NC([C@H]2O[C@H]([C@@H](O)[C@H]2O)N3C=CC(=O)CC3=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A09 compound treatment -0.105 -0.059614 -0.0882 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.2205 0.5905 698 SMP2_000007 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A10 compound treatment -0.6 -0.55461 -0.8206 -0.294 -0.2019 -0.2898 -0.267 -0.23055 -0.4597 -0.9065 -0.921 3199281 SMP2_000008 CC(=C[C@@H](O)C1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A11 compound treatment 2.091 2.1364 2.0863 2.0 2.0921 2.0393 1.632 1.6684 2.5587 3.8591 0.9945 1001979 SMP2_000009 NCCC[C@H](N)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A12 compound treatment 0.148 0.19339 0.2861 0.2 0.2921 0.4193 0.368 0.40445 0.8064 0.8729 0.916 3199282 SMP2_000010 C[C@@H]1[C@@H](OC(=O)C)[C@]2(OC(=O)C)[C@H]([C@@H]3C=C(CO)C[C@]4(O)[C@@H](C=C(C)C4=O)[C@]13O)C2(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A13 compound treatment 0.526 0.57139 0.8454 0.333 0.4251 0.6102 0.467 0.50345 1.0038 1.42 0.9811 1497 SMP2_000011 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)C2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A14 compound treatment 0.45 0.49539 0.733 0.25 0.3421 0.4911 0.267 0.30345 0.605 1.056 0.9871 1000212 SMP2_000012 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A15 compound treatment 0.773 0.81839 1.2108 0.864 0.9561 1.3724 1.125 1.1614 2.185 2.753 0.9659 3199283 SMP2_000013 COC1/C=C\OC2(C)Oc3c(C2=O)c4c(O)cc(NC(=O)\C(=C/C=C\C(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C1C)\C)c(O)c4c(O)c3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A16 compound treatment -0.048 -0.0026137 -0.0039 -0.118 -0.025896 -0.0372 -0.034 0.0024453 0.0049 -0.0209 -0.554 2267 SMP2_000014 CO[C@H]1[C@H](O)C(O)[C@@H](OC1CO)n2c3c(Cl)cccc3c4c5C(=O)NC(=O)c5c6c7cccc(Cl)c7[nH]c6c24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A17 compound treatment 0.926 0.97139 1.4372 0.781 0.8731 1.2533 0.87 0.90645 1.8074 2.5969 0.9884 706 SMP2_000015 Nc1ccc(cc1)S(=O)(=O)Nc2cnc3ccccc3n2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A18 compound treatment -0.053 -0.0076137 -0.0113 0.067 0.1591 0.2284 -0.067 -0.030555 -0.0609 0.0902 0.3811 1098997 SMP2_000016 CCC1(O)C(=O)OCc2c1cc3-c4nc5ccccc5cc4Cn3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A19 compound treatment -0.095 -0.049614 -0.0734 -0.235 -0.1429 -0.2051 -0.067 -0.030555 -0.0609 -0.196 -0.8663 1001956 SMP2_000017 CC(C)C1N(C)c2cccc3[nH]cc(CC(CO)NC1=O)c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A20 compound treatment -0.136 -0.090614 -0.1341 -0.238 -0.1459 -0.2094 -0.176 -0.13955 -0.2783 -0.359 -0.9619 1912779 SMP2_000018 CC(NC(=O)c1ccccc1/N=C/c2c(O)ccc3ccccc23)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A21 compound treatment -1.211 -1.1656 -1.7246 -0.556 -0.4639 -0.6659 -0.4 -0.36355 -0.7249 -1.7987 -0.9058 230 SMP2_000019 CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A22 compound treatment 0.7 0.74539 1.1028 0.722 0.8141 1.1686 0.438 0.47445 0.946 1.8576 0.9962 464 SMP2_000020 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A23 compound treatment 59.522 59.567 3.4196 70.842 70.934 3.3526 66.833 66.869 4.6382 6.5878 0.9881 548 SMP2_000021 N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(N)ncnc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 A24 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.053 0.089445 0.1783 0.2181 0.9402 3199284 SMP2_000022 C/C(=C/CNc1ncnc2[nH]cnc12)/CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B01 mock treatment 0.222 0.26739 0.3956 0.684 0.7761 1.1141 0.25 0.28645 0.5711 1.2014 0.915 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B02 mock treatment -0.333 -0.28761 -0.4255 -0.059 0.033104 0.0475 -0.333 -0.29655 -0.5913 -0.5596 -0.7666 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B03 compound treatment 0.3 0.34539 0.511 0.111 0.2031 0.2915 0.067 0.10345 0.2063 0.5824 0.9342 1001866 SMP2_000023 NC(CCCNC(=N)N)C(=O)CC(Cc1ccccc1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B04 compound treatment 0.4 0.44539 0.659 0.118 0.2101 0.3016 0.133 0.16945 0.3379 0.7496 0.9375 3076299 SMP2_000024 C[C@@H]1CCOC(=O)/C=C\C=C/C(=O)O[C@@H]2C[C@@H]3OC4C=C(C)CCC4(COC(=O)[C@H]1O)[C@]2(C)[C@@]53CO5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B05 compound treatment -0.875 -0.82961 -1.2275 -0.421 -0.3289 -0.4721 -0.176 -0.13955 -0.2783 -1.1419 -0.8495 3199377 SMP2_000025 CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(=C/C[C@H](O)C[C@H]3O[C@@H](CC=C3)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](OC(=O)/C(=C/C[C@H](O)C[C@H]4O[C@@H](CC=C4)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)/C)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H]5C[C@@H](C[C@H](C)O5)OC)/C)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B06 compound treatment 0.433 0.47839 0.7078 -0.353 -0.2609 -0.3745 -0.125 -0.088555 -0.1766 0.0905 0.1103 3076300 SMP2_000026 CC1(C)C(O)C2(C)CCC1C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B07 compound treatment -0.905 -0.85961 -1.2718 -0.556 -0.4639 -0.6659 -0.312 -0.27555 -0.5494 -1.436 -0.9342 3199378 SMP2_000027 CC(CO)C1CC(O)C2(C)OC3CC4OC5CC6(C)OC7CCC8OC9CC%10(C)OC%11C(CC%10OC9CC(C)C8OC7CC6OC5(C)CC=CC4OC3CC2O1)OC(=O)C=C%11C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B08 compound treatment 0.05 0.095386 0.1411 0.444 0.5361 0.7696 0.333 0.36945 0.7366 0.9511 0.8851 3076301 SMP2_000028 Cn1cc(C[C@@H](N)C(=O)O)c2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B09 compound treatment 0.091 0.13639 0.2018 -0.056 0.036104 0.0518 -0.235 -0.19855 -0.3959 -0.0821 -0.1836 28 SMP2_000029 CNc1ccc2oc(C[C@@H]3OC4(CC[C@@H]3C)O[C@H](C(C)C(=O)c5ccc[nH]5)[C@H](C)C[C@H]4C)nc2c1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B10 compound treatment 1.381 1.4264 1.786 1.1 1.1921 1.633 1.056 1.0924 2.1213 3.1987 0.994 3199379 SMP2_000030 CC(C)CC(CO)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B11 compound treatment -0.115 -0.069614 -0.103 0.316 0.4081 0.5858 0.222 0.25845 0.5153 0.5763 0.7323 2006 SMP2_000031 O[C@H]1C2OC2[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B12 compound treatment -0.479 -0.43361 -0.6416 0.0 0.092104 0.1322 0.421 0.45745 0.9121 0.2325 0.2071 3076303 SMP2_000032 CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B13 compound treatment 0.55 0.59539 0.8809 0.722 0.8141 1.1686 0.75 0.78645 1.5681 2.0886 0.9738 3076304 SMP2_000033 CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C/2\C(=O)Nc3ccc(Cl)cc23)c1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B14 compound treatment 0.5 0.54539 0.8069 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.73 0.8139 1000114 SMP2_000034 CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B15 compound treatment 0.154 0.19939 0.295 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.3375 0.9041 277 SMP2_000035 OC[C@H]1O[C@H]([C@H](O)[C@H]1O)n2cnc3cc(Cl)c(Cl)cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B16 compound treatment 0.05 0.095386 0.1411 -0.312 -0.2199 -0.3157 -0.067 -0.030555 -0.0609 -0.1359 -0.3872 3076306 SMP2_000036 CC(=O)c1ccc(cc1O)N2CCOCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B17 compound treatment 0.529 0.57439 0.8498 0.75 0.8421 1.2088 0.556 0.59245 1.1813 1.8706 0.9888 2095622 SMP2_000037 CC(=CCC/C(=C/CC/C(=C/Cc1c(O)c2ccccc2oc1=O)/C)/C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B18 compound treatment 2.783 2.8284 2.2797 -0.1 -0.0078959 -0.0113 0.0 0.036445 0.0727 1.3516 0.5926 1670 SMP2_000038 Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B19 compound treatment 0.238 0.28339 0.4193 0.278 0.3701 0.5313 0.067 0.10345 0.2063 0.6679 0.944 2090 SMP2_000039 CCOC(=O)C(C#N)C1C(=C(N)Oc2ccc(Br)cc12)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B20 compound treatment -1.238 -1.1926 -1.7645 -1.0 -0.9079 -1.3032 -0.6 -0.56355 -1.1237 -2.4199 -0.9818 1096696 SMP2_000040 Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B21 compound treatment 0.273 0.31839 0.4711 0.368 0.4601 0.6605 0.353 0.38945 0.7765 1.1016 0.981 3199380 SMP2_000041 NC1=NC(=O)/C(=C\2/CCNC(=O)c3[nH]c(Br)cc23)/N1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B22 compound treatment 0.905 0.95039 1.4061 0.842 0.9341 1.3409 0.294 0.33045 0.6589 1.9664 0.9584 2137 SMP2_000042 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B23 compound treatment 0.074 0.11939 0.1766 -0.05 0.042104 0.0604 -0.176 -0.13955 -0.2783 -0.0238 -0.071 3104545 SMP2_000043 CC1CC(C)/C=C(/C)\CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2c(Br)[nH]c3ccccc23)C(=O)NC(CC(=O)O1)c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 B24 compound treatment -1.149 -1.1036 -1.6329 -0.261 -0.1689 -0.2424 0.1 0.13645 0.2721 -0.9256 -0.5533 907437 SMP2_000044 CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)[C@@H](N)CCCCN 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C01 mock treatment 0.0 0.045386 0.0672 0.444 0.5361 0.7696 0.0 0.036445 0.0727 0.525 0.6767 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C02 mock treatment 0.074 0.11939 0.1766 0.3 0.3921 0.5628 0.0 0.036445 0.0727 0.4689 0.7889 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C03 compound treatment 0.087 0.13239 0.1959 -0.143 -0.050896 -0.0731 -0.118 -0.081555 -0.1626 -0.023 -0.0868 907417 SMP2_000045 COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C04 compound treatment 0.083 0.12839 0.19 -0.095 -0.0028959 -0.0042 -0.227 -0.19055 -0.3799 -0.1121 -0.2639 180 SMP2_000046 CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SCC(N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C05 compound treatment 1.96 2.0054 2.0407 0.75 0.8421 1.2088 0.412 0.44845 0.8942 2.3923 0.9438 3199382 SMP2_000047 C[C@@H]1CCC2[C@H](C[C@]3(C)C(=CCC4[C@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C06 compound treatment 28.048 28.093 3.2541 26.769 26.861 3.1514 30.19 30.226 4.4083 6.2433 0.9877 3104900 SMP2_000048 C/C(=C\CCC1C=CC(OC1O)C2=CC(=O)OC2O)/CCC3=C(C)CCCC3(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C07 compound treatment 2.682 2.7274 2.2555 1.813 1.9051 1.9743 1.467 1.5034 2.4524 3.858 0.9961 907313 SMP2_000049 Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3C42OC(=O)c5ccccc54)c1I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C08 compound treatment 0.238 0.28339 0.4193 0.188 0.2801 0.4021 0.063 0.099445 0.1983 0.5887 0.9591 3076308 SMP2_000050 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C09 compound treatment 2.136 2.1814 2.1011 1.9 1.9921 2.0054 9.2 9.2364 3.9107 4.6288 0.9502 1002910 SMP2_000051 OC(C(O)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C10 compound treatment 1.5 1.5454 1.847 0.95 1.0421 1.4959 0.778 0.81445 1.6239 2.8676 0.9962 453 SMP2_000052 COc1cccc(c1N)c2cc(=O)c3ccccc3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C11 compound treatment 0.84 0.88539 1.31 0.149 0.2411 0.3461 0.889 0.92545 1.8452 2.0215 0.883 3199383 SMP2_000053 C[C@@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@]45O[C@@H]5C[C@@H](C14)c6ccc(=O)oc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C12 compound treatment 0.66 0.70539 1.0437 0.591 0.6831 0.9806 0.286 0.32245 0.6429 1.5399 0.981 3199384 SMP2_000054 CC[C@H]1OC(=O)C[C@@H](O)C[C@@H](OC[C@]2(C)OC(C)[C@@H](O[C@@]3(C)C[C@@](C)(O)[C@@H](O)C(C)O3)[C@H](C2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(=C/C1CO[C@@H]4OC(C)[C@@H](O)[C@H](OC)C4OC)\C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C13 compound treatment 1.45 1.4954 1.822 0.889 0.9811 1.4083 0.824 0.86045 1.7156 2.8556 0.9944 3076309 SMP2_000055 C[C@]12CC[C@H](C3CCC(C)(C)OC3)[C@@]2(C)[C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O)C[C@]41C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C14 compound treatment -0.618 -0.57261 -0.8472 -0.654 -0.5619 -0.8066 -0.583 -0.54655 -1.0898 -1.584 -0.9908 222 SMP2_000056 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C15 compound treatment 1.08 1.1254 1.6036 0.522 0.6141 0.8815 0.706 0.74245 1.4804 2.2895 0.9727 3076310 SMP2_000057 CC1(C)CC[C@H](F)[C@@]2(CO[C@@]3(O)[C@H](O)[C@H]12)[C@@H]4CC[C@@H]5[C@@H](O)[C@@]43C(=O)C5=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C16 compound treatment 0.469 0.51439 0.7611 -0.022 0.070104 0.1006 -0.147 -0.11055 -0.2204 0.3702 0.4635 3199385 SMP2_000058 OC[C@@H]1C[C@H](N[C@@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)C(O)[C@@H]1O[C@@H]3OC(CO)[C@@H](O)[C@H](O)[C@@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C17 compound treatment 0.913 0.95839 1.418 0.526 0.6181 0.8873 0.412 0.44845 0.8942 1.8472 0.9739 1448 SMP2_000059 OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C18 compound treatment -1.8 -1.7546 -2.596 -1.136 -1.0439 -1.4985 -1.0 -0.96355 -1.9212 -3.4732 -0.9755 31 SMP2_000060 CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C19 compound treatment -1.318 -1.2726 -1.8829 -1.062 -0.9699 -1.3922 -0.933 -0.89655 -1.7876 -2.923 -0.9922 95 SMP2_000061 CCCCCC(O)/C=C/C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C20 compound treatment 0.885 0.93039 1.3766 0.938 1.0301 1.4787 0.563 0.59945 1.1952 2.3385 0.9963 2065223 SMP2_000062 CN(C)c1ccc(cc1)C(O)(c2ccccc2)c3ccc(cc3)N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C21 compound treatment 0.875 0.92039 1.3618 0.071 0.1631 0.2341 0.438 0.47445 0.946 1.4676 0.8764 3199386 SMP2_000063 CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)/C(=C\C=C/[C@H](O)[C@@H](OC(=O)N)/C(=C\[C@H](C)[C@H]1O)/C)/C)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C22 compound treatment 0.227 0.27239 0.403 0.3 0.3921 0.5628 0.3 0.33645 0.6708 0.9449 0.9803 2041 SMP2_000064 OC(=O)CNC(=O)C(CS)Cc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C23 compound treatment 0.605 0.65039 0.9623 0.028 0.1201 0.1724 0.778 0.81445 1.6239 1.5927 0.8403 3076311 SMP2_000065 COc1cc2ccnc3cc[nH]c(c1OC)c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 C24 compound treatment -0.146 -0.10061 -0.1489 0.143 0.2351 0.3375 0.0 0.036445 0.0727 0.1509 0.4013 907566 SMP2_000066 C/C(=C\CNc1ncnc2n(cnc12)C3OC(CO)[C@@H](O)[C@H]3O)/CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D01 mock treatment -0.037 0.0083863 0.0124 -0.176 -0.083896 -0.1204 0.067 0.10345 0.2063 0.0567 0.2372 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D02 mock treatment 0.55 0.59539 0.8809 0.571 0.6631 0.9519 0.286 0.32245 0.6429 1.4293 0.9874 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D03 compound treatment 1.625 1.6704 1.9057 1.875 1.9671 1.9966 0.938 0.97445 1.9429 3.3748 0.9998 3199387 SMP2_000067 CCC1/C=C(/C)\CC(C)CC(OC)C2OC(O)(C(C)CC2OC)C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)C(O)CC1=O)/C(=C/C4CCC(O)C(C4)OC)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D04 compound treatment -0.25 -0.20461 -0.3027 -0.111 -0.018896 -0.0271 0.067 0.10345 0.2063 -0.0714 -0.1943 907555 SMP2_000068 CC1=C[C@H]2O[C@@H]3C[C@@H](O)C(C)(C43CO4)[C@@]2(CO)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D05 compound treatment 1.81 1.8554 1.9838 1.75 1.8421 1.9506 3.789 3.8254 3.3218 4.1894 0.9669 1962 SMP2_000069 CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](O[C@@H]1C(=O)O)n2ccc(N)nc2=O)C(=N)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D06 compound treatment -0.25 -0.20461 -0.3027 -0.176 -0.083896 -0.1204 -0.353 -0.31655 -0.6312 -0.6087 -0.857 852250 SMP2_000070 C1CCC(NC1)c2cccnc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D07 compound treatment -0.08 -0.034614 -0.0512 0.059 0.1511 0.2169 -0.062 -0.025555 -0.051 0.0662 0.2898 3076314 SMP2_000071 O[C@@H]1C=CC(Br)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D08 compound treatment 0.458 0.50339 0.7448 0.647 0.7391 1.061 0.294 0.33045 0.6589 1.4229 0.9786 3076315 SMP2_000072 OC[C@H]1O[C@H](C[C@@H]1O)n2cc(I)c(O)nc2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D09 compound treatment -0.886 -0.84061 -1.2437 -0.75 -0.6579 -0.9444 3.722 3.7584 3.3076 0.6463 0.1767 3199389 SMP2_000073 CCCCCCCc1c(C)c(O)cc2c3ccccc3[nH]c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D10 compound treatment -0.037 0.0083863 0.0124 0.316 0.4081 0.5858 -0.056 -0.019555 -0.039 0.3229 0.5498 3199390 SMP2_000074 COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D11 compound treatment 1.559 1.6044 1.8754 1.6 1.6921 1.8901 0.85 0.88645 1.7675 3.1944 0.9996 832324 SMP2_000075 COc1cc(OC)c2c(=O)c(C)c(CC[C@@H](C)[C@@H](C)[C@@H](C)[C@@H](C)/C=C/C=C/C(=C/C)/C)oc2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D12 compound treatment 1.27 1.3154 1.7239 1.6 1.6921 1.8901 0.842 0.87845 1.7515 3.0978 0.9992 2085117 SMP2_000076 COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D13 compound treatment 0.115 0.16039 0.2373 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.1839 0.6655 251 SMP2_000077 Nc1ncnc2n(cnc12)C3(CO)OC(=C)C(O)C3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D14 compound treatment 2.45 2.4954 2.1952 1.643 1.7351 1.9081 1.077 1.1134 2.1411 3.6052 0.9982 2007 SMP2_000078 CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](CC1(C)C)Oc3ccc4CC(NC(=O)c5[nH]cc(CC(=O)Nc6cc7ccc(O[C@@H]8OC(C)(C)[C@H](OC)[C@@H](OC(=O)c9ccc(C)[nH]9)[C@H]8O)c(C)c7oc6=O)c5C)C(=O)Oc4c3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D15 compound treatment 0.667 0.71239 1.054 0.25 0.3421 0.4911 0.125 0.16145 0.3219 1.0779 0.8934 751 SMP2_000079 COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D16 compound treatment 0.583 0.62839 0.9297 0.647 0.7391 1.061 0.714 0.75045 1.4963 2.0132 0.979 3076316 SMP2_000080 Oc1cc(ccc1C(=O)c2ccccc2)N3CCOCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D17 compound treatment 1.8 1.8454 1.9798 0.181 0.2731 0.392 -0.111 -0.074555 -0.1487 1.2836 0.6343 3076317 SMP2_000081 CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(\C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H](C[C@H](C[C@@H](C)C\C(=C/[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)\C)OC)[C@H](C[C@H]4C)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D18 compound treatment 0.333 0.37839 0.5598 0.444 0.5361 0.7696 0.235 0.27145 0.5412 1.08 0.9865 1392 SMP2_000082 CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D19 compound treatment -0.32 -0.27461 -0.4063 0.056 0.1481 0.2126 -0.059 -0.022555 -0.045 -0.1378 -0.2991 610 SMP2_000083 O=S(=O)(N1CCCNCC1)c2cccc3cnccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D20 compound treatment 0.207 0.25239 0.3734 0.125 0.2171 0.3116 -0.1 -0.063555 -0.1267 0.3224 0.6414 3076318 SMP2_000084 Oc1nccc2c(cccc12)S(=O)(=O)N3CCCNCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D21 compound treatment 0.606 0.65139 0.9638 0.696 0.7881 1.1313 0.727 0.76345 1.5222 2.0884 0.9817 616 SMP2_000085 COc1cc(O)c2c(=O)c(OC)c3CC(C)C(C(=O)C)c4c(OC)c(=O)c5c(O)cc(OC)c6c1c2c3c4c56 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D22 compound treatment -1.37 -1.3246 -1.9598 -1.053 -0.9609 -1.3793 -0.556 -0.51955 -1.0359 -2.526 -0.9675 1096695 SMP2_000086 Oc1ccc(CC=C)cc1c2cc(CC=C)ccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D23 compound treatment 0.313 0.35839 0.5303 0.95 1.0421 1.4959 0.25 0.28645 0.5711 1.4995 0.889 3176136 SMP2_000087 C[C@@H]1C2NCC(C)C[C@H]2O[C@@]31CCC4C5CC=C6CC(O)CCC6(C)C5C(=O)C4=C3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 D24 compound treatment 0.361 0.40639 0.6013 0.737 0.8291 1.1901 0.55 0.58645 1.1693 1.7094 0.9638 3076319 SMP2_000088 Nc1nc(OCC2CCCCC2)c3[nH]cnc3n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E01 mock treatment 0.167 0.21239 0.3142 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 0.2533 0.7754 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E02 mock treatment -0.167 -0.12161 -0.1799 -0.118 -0.025896 -0.0372 -0.133 -0.096555 -0.1925 -0.2365 -0.8887 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E03 compound treatment 0.125 0.17039 0.2521 0.0 0.092104 0.1322 0.176 0.21245 0.4236 0.4664 0.914 445 SMP2_000089 NC(=O)c1cccc(N)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E04 compound treatment 2.667 2.7124 2.2518 2.588 2.6801 2.2038 2.056 2.0924 2.7837 4.1796 0.9941 1057045 SMP2_000090 COC(=O)c1ccc(O)c2nc3c(C=O)c(O)cc(O)c3nc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E05 compound treatment 0.0 0.045386 0.0672 0.762 0.8541 1.226 0.588 0.62445 1.2451 1.4655 0.838 1949 SMP2_000091 NOC(=O)C1=CC(=C(c2ccc(O)c(c2)C(=O)ON)c3ccc(O)c(c3)C(=O)ON)C=CC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E06 compound treatment 0.105 0.15039 0.2225 0.2 0.2921 0.4193 0.2 0.23645 0.4714 0.6427 0.9607 2180 SMP2_000092 COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c4ncn(C(C)C)c4n2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E07 compound treatment 0.05 0.095386 0.1411 -0.118 -0.025896 -0.0372 -0.133 -0.096555 -0.1925 -0.0511 -0.2117 1020463 SMP2_000093 Oc1cc2ccc(=O)oc2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E08 compound treatment -0.219 -0.17361 -0.2569 0.405 0.4971 0.7136 -0.259 -0.22255 -0.4438 0.0075 0.0085 3076699 SMP2_000094 CN1CCC[C@H]1CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E09 compound treatment -0.316 -0.27061 -0.4004 -0.263 -0.1709 -0.2453 -0.267 -0.23055 -0.4597 -0.6382 -0.9712 1694 SMP2_000095 Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E10 compound treatment 0.6 0.64539 0.9549 0.444 0.5361 0.7696 0.5 0.53645 1.0696 1.6131 0.9913 2345 SMP2_000096 Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E11 compound treatment 2.182 2.2274 2.1159 1.889 1.9811 2.0016 2.056 2.0924 2.7837 3.9844 0.9889 3199487 SMP2_000097 C[C@@H]1CC[C@@]2(C[C@H](C)C3C(=CCC4[C@@]3(C)C[C@@H](O)C5[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]45C)C2[C@H]1C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E12 compound treatment 0.267 0.31239 0.4622 0.2 0.2921 0.4193 0.2 0.23645 0.4714 0.7811 0.9987 2240 SMP2_000098 CC(C)C[C@H](NP(=O)(O)OC1OC(C)C(O)C(O)C1O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E13 compound treatment 0.1 0.14539 0.2151 0.412 0.5041 0.7236 0.267 0.30345 0.605 0.8913 0.9213 1000145 SMP2_000099 NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E14 compound treatment -0.647 -0.60161 -0.8901 -0.412 -0.3199 -0.4592 -0.429 -0.39255 -0.7827 -1.2309 -0.9684 267 SMP2_000100 CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)C=CC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E15 compound treatment -0.115 -0.069614 -0.103 -0.259 -0.1669 -0.2396 -0.167 -0.13055 -0.2603 -0.3481 -0.9447 1114632 SMP2_000101 CC1OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)C(O)C(O)C2O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E16 compound treatment 0.161 0.20639 0.3054 0.208 0.3001 0.4308 0.12 0.15645 0.3119 0.6051 0.9867 1000121 SMP2_000102 C/C(=C\CO)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E17 compound treatment 0.762 0.80739 1.1946 0.765 0.8571 1.2303 0.75 0.78645 1.5681 2.3054 0.9921 1599897 SMP2_000103 O=c1n2CCc3c([nH]c4ccccc34)-c2nc5ccccc15 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E18 compound treatment 0.167 0.21239 0.3142 0.25 0.3421 0.4911 0.067 0.10345 0.2063 0.584 0.9444 2354 SMP2_000104 COc1ccc2C3C4[C@H](CC(C)(C)OO[C@H](C=C(C)C)N4c2c1)N5C(=O)[C@@H]6CCCN6C(=O)[C@]5(O)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E19 compound treatment 0.2 0.24539 0.3631 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3279 0.834 1001870 SMP2_000105 C/C(=C/C(=O)O)/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E20 compound treatment 0.133 0.17839 0.2639 -0.418 -0.3259 -0.4678 0.557 0.59345 1.1833 0.5655 0.4351 296 SMP2_000106 Nc1ncnc2N(=CNc21)C3CCCO3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E21 compound treatment -0.421 -0.37561 -0.5557 -0.167 -0.074896 -0.1075 -0.267 -0.23055 -0.4597 -0.6483 -0.8891 600 SMP2_000107 COC(=O)/C=C/c1cc(O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E22 compound treatment 1.4 1.4454 1.7961 1.333 1.4251 1.7652 0.813 0.84945 1.6937 3.034 0.9997 2327 SMP2_000108 CCC(C)C1NC2C=Cc3c(cc(nc3C2O)C(=O)OC(C)C(NCC(=O)c4csc(n4)C(NC(=O)c5csc(n5)/C(=C\C)/NC(=O)C(NC(=O)c6csc(n6)C7(CCC(=NC7)c8nc(cs8)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)NC(=C)C(C)NC(=O)C(=C)NCC(C)NC1=O)C(C)O)C(C)(O)C(C)O)c9nccs9)C(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E23 compound treatment 5.217 5.2624 2.6468 5.947 6.0391 2.652 6.235 6.2714 3.6806 5.1842 0.9871 3076759 SMP2_000109 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 E24 compound treatment -0.929 -0.88361 -1.3074 -0.4 -0.3079 -0.442 -0.211 -0.17455 -0.348 -1.2109 -0.8508 3199491 SMP2_000110 C/C=C/C1OC2=C(C(=O)C[C@H](C)O2)C(=O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F01 mock treatment -0.368 -0.32261 -0.4773 -0.389 -0.2969 -0.4262 -0.562 -0.52555 -1.0479 -1.1266 -0.9176 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F02 mock treatment 0.095 0.14039 0.2077 0.0 0.092104 0.1322 -0.2 -0.16355 -0.3261 0.008 0.0195 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F03 compound treatment 0.167 0.21239 0.3142 -0.111 -0.018896 -0.0271 0.2 0.23645 0.4714 0.438 0.7721 907179 SMP2_000111 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)/C=C/C=C(\C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F04 compound treatment -0.238 -0.19261 -0.285 -0.235 -0.1429 -0.2051 -0.067 -0.030555 -0.0609 -0.3181 -0.8927 3076760 SMP2_000112 COc1cc(O)c2c3oc4cc(O)c(O)cc4c3c(=O)oc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F05 compound treatment 0.185 0.23039 0.3409 2.0 2.0921 2.0393 1.611 1.6474 2.5458 2.844 0.8672 328 SMP2_000113 C/C=C(/C)\C=C\1/CN=C2N(CCC2(O)C1=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F06 compound treatment 3.118 3.1634 2.3523 7.556 7.6481 2.7554 5.188 5.2244 3.5569 5.0025 0.9853 3076761 SMP2_000114 CNCC/C=C/1\c2ccccc2CC(O)c3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F07 compound treatment -0.286 -0.24061 -0.356 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 -0.185 -0.5066 3199493 SMP2_000115 CCC/C=C/C=C/C(=O)O[C@H]1\C(=C\C(=O)OC)\C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@H]3C[C@H](OC(=O)C)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C\C(C)(C)[C@]1(O)O2)O3)[C@@H](C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F08 compound treatment 0.0 0.045386 0.0672 0.235 0.3271 0.4695 0.333 0.36945 0.7366 0.7352 0.8391 1046629 SMP2_000116 Nc1cc2c3ccccc3ccc2c4ccccc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F09 compound treatment 0.136 0.18139 0.2684 -0.263 -0.1709 -0.2453 -0.062 -0.025555 -0.051 -0.0161 -0.0439 1037664 SMP2_000117 CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)nc(O)nc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F10 compound treatment 0.238 0.28339 0.4193 0.211 0.3031 0.4351 -0.067 -0.030555 -0.0609 0.4581 0.7543 1943 SMP2_000118 CN[C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@@]4(C)O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F11 compound treatment -0.103 -0.057614 -0.0852 0.045 0.1371 0.1968 0.167 0.20345 0.4056 0.2986 0.6508 3199494 SMP2_000119 CC[C@@H]1C[C@@]1(NC(=O)C2=C[C@H](CC)C[C@H]3[C@@H]2CCC3=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F12 compound treatment 0.2 0.24539 0.3631 0.636 0.7281 1.0452 0.381 0.41745 0.8323 1.2936 0.9343 1320 SMP2_000120 C[C@]1(CC[C@]2(C)CC[C@]3(C)C4=CC=C5C=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F13 compound treatment 0.368 0.41339 0.6116 0.368 0.4601 0.6605 0.125 0.16145 0.3219 0.9203 0.9627 745 SMP2_000121 CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F14 compound treatment 0.565 0.61039 0.9031 0.389 0.4811 0.6906 0.533 0.56945 1.1354 1.5757 0.9806 2008 SMP2_000122 CC1=C(SCCO)C(=O)c2ccccc2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F15 compound treatment -0.136 -0.090614 -0.1341 -0.421 -0.3289 -0.4721 -0.2 -0.16355 -0.3261 -0.5383 -0.9135 3199495 SMP2_000123 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(=O)(O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F16 compound treatment -0.091 -0.045614 -0.0675 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 -0.0127 -0.1232 3076763 SMP2_000124 Oc1ccc2c(Oc3cc(O)ccc3C42OC(=O)c5ccc(Nc6nc(Cl)nc(Cl)n6)cc54)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F17 compound treatment 0.435 0.48039 0.7108 0.25 0.3421 0.4911 0.412 0.44845 0.8942 1.2101 0.9733 1433 SMP2_000125 CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F18 compound treatment -0.321 -0.27561 -0.4078 -1.435 -1.3429 -1.9277 -1.5 -1.4636 -2.9182 -3.0332 -0.8614 1100216 SMP2_000126 CC(=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C3CCC4(C)C3C(O)CC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C(C)(C)C6CCC54C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F19 compound treatment 1.304 1.3494 1.7435 0.588 0.6801 0.9763 0.647 0.68345 1.3627 2.357 0.9745 3000453 SMP2_000127 C[C@@H]1CC2OC(=O)C(=C)C2[C@H](O)[C@@]3(C)[C@H]1C=CC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F20 compound treatment 0.227 0.27239 0.403 0.176 0.2681 0.3849 0.143 0.17945 0.3578 0.6614 0.9988 3060680 SMP2_000128 Oc1ccccc1N2CC=C(NC2=O)c3cccc(c3)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F21 compound treatment 0.429 0.47439 0.7019 0.579 0.6711 0.9633 0.467 0.50345 1.0038 1.541 0.9889 1907753 SMP2_000129 CC[C@@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H]4CCC(=O)C5=C(O)[C@H](CCCNC(=O)/C=C\C[C@@H]4[C@H]3C=C[C@@H]12)NC5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F22 compound treatment 1.15 1.1954 1.6502 1.762 1.8541 1.9552 1.2 1.2364 2.2501 3.3807 0.9922 1001972 SMP2_000130 CCCC[C@@H](C)/C=C(\C)/C=C(\C)/C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@@H]3O[C@@H]3C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F23 compound treatment 1.0 1.0454 1.5467 0.87 0.9621 1.3811 0.737 0.77345 1.5422 2.5807 0.9987 3076765 SMP2_000131 CO[C@H]1[C@@H](CC(=O)O[C@H](C)C/C=C\C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 F24 compound treatment -0.571 -0.52561 -0.7777 -0.227 -0.1349 -0.1936 0.0 0.036445 0.0727 -0.5188 -0.6447 288 SMP2_000132 C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G01 mock treatment -0.05 -0.0046137 -0.0068 -0.343 -0.2509 -0.3602 -0.25 -0.21355 -0.4258 -0.4577 -0.8207 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G02 mock treatment -0.735 -0.68961 -1.0203 -0.684 -0.5919 -0.8496 -0.552 -0.51555 -1.028 -1.6731 -0.9964 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G03 compound treatment 0.885 0.93039 1.3766 0.217 0.3091 0.4437 0.278 0.31445 0.627 1.4129 0.8963 2407 SMP2_000133 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ncc(C)s3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G04 compound treatment -0.027 0.018386 0.0272 -0.038 0.054104 0.0777 -0.158 -0.12155 -0.2424 -0.0794 -0.3102 907364 SMP2_000134 CCC(C(=O)NC/C=C\C=C(\C)/C(OC)C(C)C1OC(\C=C/C=C\C=C(\C)/C(=O)c2c(O)cc[nH]c2=O)C(O)C1O)C3(O)OC(\C=C/C=C\C)C(C)(C)C(O)C3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G05 compound treatment -0.182 -0.13661 -0.2021 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.2318 0.4376 1978 SMP2_000135 OC(=O)/C=C/c1ccc(O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G06 compound treatment -0.042 0.0033863 0.005 -0.316 -0.2239 -0.3214 -0.353 -0.31655 -0.6312 -0.5471 -0.7724 3076766 SMP2_000136 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[N+](C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G07 compound treatment 3.591 3.6364 2.4389 2.412 2.5041 2.1598 1.733 1.7694 2.618 4.1666 0.9969 1117 SMP2_000137 Nc1nc(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G08 compound treatment 0.269 0.31439 0.4652 0.235 0.3271 0.4695 0.063 0.099445 0.1983 0.6541 0.948 313 SMP2_000138 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G09 compound treatment -1.0 -0.95461 -1.4124 0.083 0.1751 0.2514 -0.267 -0.23055 -0.4597 -0.9357 -0.6212 3076819 SMP2_000139 COCC(=O)c1ncn-2c1[C@@H]3CCNC3C(=O)c4cc(OC)ccc42 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G10 compound treatment 2.654 2.6994 2.2486 0.524 0.6161 0.8844 0.3 0.33645 0.6708 2.1961 0.8758 3199591 SMP2_000140 CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H]3C=C(C)C(=O)[C@]3(O)CC(=C[C@H]2[C@@H]4C(C)(C)[C@@]41OC(=O)CCCCCCCCC)COC(=O)Cc5ccc(O)c(OC)c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G11 compound treatment 0.5 0.54539 0.8069 0.211 0.3031 0.4351 0.5 0.53645 1.0696 1.3346 0.9474 939 SMP2_000141 Cc1cccc(Nc2ccccc2C(=O)O)c1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G12 compound treatment -2.731 -2.6856 -3.9735 -1.762 -1.6699 -2.3971 -1.571 -1.5346 -3.0598 -5.4446 -0.9795 3076821 SMP2_000142 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G13 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.059 -0.022555 -0.045 0.0891 0.5752 1012954 SMP2_000143 OC(Cc1ccncc1)C(Cl)(Cl)Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G14 compound treatment -0.437 -0.39161 -0.5794 -0.494 -0.4019 -0.5769 -0.45 -0.41355 -0.8246 -1.1437 -0.9849 4637 SMP2_000144 C[C@@H]1C[C@]2(OC(=O)C)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G15 compound treatment -0.033 0.012386 0.0183 -0.458 -0.3659 -0.5252 -0.421 -0.38455 -0.7668 -0.7354 -0.7911 942 SMP2_000145 OC(=O)c1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G16 compound treatment -0.333 -0.28761 -0.4255 -0.167 -0.074896 -0.1075 -0.133 -0.096555 -0.1925 -0.4189 -0.874 3199592 SMP2_000146 CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C/C=C(\C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O)O2)O[C@H]1\C=C\C(=C\C(=O)O)\C)OC(=O)CCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G17 compound treatment 0.864 0.90939 1.3455 1.471 1.5631 1.8328 1.313 1.3494 2.341 3.1865 0.9765 1011013 SMP2_000147 Nc1ccc2nc3ccc(N)cc3[s+]c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G18 compound treatment 0.462 0.50739 0.7507 0.476 0.5681 0.8155 0.412 0.44845 0.8942 1.4205 0.9975 3076824 SMP2_000148 NC(=O)OCC1N=C(N)N2CCC(O)(O)C32NC(=NC13)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G19 compound treatment 0.391 0.43639 0.6457 0.294 0.3861 0.5542 0.333 0.36945 0.7366 1.1181 0.9934 3199593 SMP2_000149 COc1cc(ccc1O)[C@H]2Oc3cc(ccc3O[C@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G20 compound treatment 0.917 0.96239 1.4239 0.941 1.0331 1.483 0.625 0.66145 1.3189 2.4397 0.9988 3185114 SMP2_000150 CC[C@]1(C=CCN2CC[C@]3([C@H]4N(C)c5cc(OC)ccc53)[C@@H]21)[C@@H](OC(=O)C)[C@]4(O)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G21 compound treatment 0.538 0.58339 0.8632 0.353 0.4451 0.6389 -0.187 -0.15055 -0.3002 0.6939 0.6223 3199594 SMP2_000151 C[C@@H]1[C@@H](O)[C@]2(O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G22 compound treatment -0.692 -0.64661 -0.9567 -0.714 -0.6219 -0.8927 -0.45 -0.41355 -0.8246 -1.5438 -0.9982 3076825 SMP2_000152 NC(=O)C1CCCN1C(=O)C(Cc2c[nH]cn2)NC(=O)C3CCC(=O)N3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G23 compound treatment -0.16 -0.11461 -0.1696 0.368 0.4601 0.6605 0.278 0.31445 0.627 0.6454 0.6967 1095351 SMP2_000153 COC1=C(Br)C(O)C(O)(CC#N)C=C1Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 G24 compound treatment -1.81 -1.7646 -2.6108 -1.0 -0.9079 -1.3032 -0.95 -0.91355 -1.8215 -3.3115 -0.9627 3 SMP2_000154 Oc1ccc(/C=C(\C#N)/C(=O)NCc2ccccc2)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H01 mock treatment -0.6 -0.55461 -0.8206 -0.579 -0.4869 -0.6989 -0.533 -0.49655 -0.9901 -1.4489 -0.99 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H02 mock treatment 0.182 0.22739 0.3364 0.143 0.2351 0.3375 -0.2 -0.16355 -0.3261 0.2008 0.3478 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H03 compound treatment 0.348 0.39339 0.582 0.25 0.3421 0.4911 0.25 0.28645 0.5711 0.9493 0.9973 3199595 SMP2_000155 CCC(C)C(NC(=O)C1CC(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NCC(=O)NC(CC(=O)N)C(=O)N1)C(=O)NC(Cc5ccccc5)C(=O)NCC(=O)NC(Cc6c[nH]cn6)C(=O)NC(Cc7ccc(O)cc7)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc8ccccc8)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H04 compound treatment -0.56 -0.51461 -0.7614 -0.059 0.033104 0.0475 -0.2 -0.16355 -0.3261 -0.6004 -0.7237 1303231 SMP2_000156 CN(C)CC(O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H05 compound treatment 0.333 0.37839 0.5598 0.035 0.1271 0.1825 -0.11 -0.073555 -0.1467 0.3439 0.5667 3076826 SMP2_000157 Nc1ccccc1NC(=O)CCCCCCC(=O)Nc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H06 compound treatment 0.174 0.21939 0.3246 -0.235 -0.1429 -0.2051 -0.125 -0.088555 -0.1766 -0.033 -0.078 3076827 SMP2_000158 OC[C@H]1CC2CCN1CC2C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H07 compound treatment 0.148 0.19339 0.2861 0.579 0.6711 0.9633 0.048 0.084445 0.1684 0.8186 0.8034 3199596 SMP2_000159 OC(=O)c1cc(/C=C/c2ccc(/C=C/c3ccc(O)c(c3)C(=O)O)c(Br)c2)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H08 compound treatment 0.967 1.0124 1.4979 0.882 0.9741 1.3983 0.6 0.63645 1.269 2.4048 0.9977 1088673 SMP2_000160 CC(C)C1NC(=O)C(NC(=O)c2cc(N)c(C)c3oc4c(C)c(=O)c(N)c(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)C)c4nc23)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H09 compound treatment 6.1 6.1454 2.7246 4.632 4.7241 2.532 4.737 4.7734 3.492 5.051 0.99 3069011 SMP2_000161 NCCC(=O)NCCc1c[nH]cn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H10 compound treatment 1.567 1.6124 1.8791 1.278 1.3701 1.7362 0.632 0.66845 1.3328 2.8568 0.9903 1025 SMP2_000162 CC(C)CC(=O)OC1C(O[C@@H]2C[C@H]([C@H]3CC[C@]4(C[C@@H]5CC[C@H]4[C@]3(C)C2)[C@@H](O)C5=C)C(=O)O)OC(CO)C(OS(=O)(=O)O)C1OS(=O)(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H11 compound treatment -0.167 -0.12161 -0.1799 0.15 0.2421 0.3475 0.105 0.14145 0.282 0.2596 0.5381 1018447 SMP2_000163 Oc1ccc2c(c1)oc3c2c(=O)oc4cc(O)ccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H12 compound treatment -2.944 -2.8986 -4.2887 -2.0 -1.9079 -2.7387 -1.048 -1.0116 -2.0169 -5.2217 -0.954 1000068 SMP2_000164 CC1=C(N2[C@H](SC1)C(NC(=O)C(N)c3ccccc3)C2=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H13 compound treatment 1.36 1.4054 1.7747 1.529 1.6211 1.8592 4.688 4.7244 3.4844 4.1097 0.9492 526 SMP2_000165 C[C@@H](O)[C@@H]1O[C@H]1/C=C/[C@@H]2O[C@H]2[C@H](O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H14 compound treatment 3.087 3.1324 2.3461 1.786 1.8781 1.9642 1.313 1.3494 2.341 3.8401 0.9968 460 SMP2_000166 CCC1NC(=O)C([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H15 compound treatment -0.13 -0.084614 -0.1252 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.1438 0.4299 907301 SMP2_000167 CCC(C)C(O)C(C)C(=O)C(C)/C=C(\C)/CC(C)C1OC(=O)C1CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H16 compound treatment 0.16 0.20539 0.3039 0.118 0.2101 0.3016 -0.133 -0.096555 -0.1925 0.2384 0.5079 3076266 SMP2_000168 CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H17 compound treatment 0.81 0.85539 1.2656 0.036 0.1281 0.1839 0.615 0.65145 1.2989 1.5868 0.8705 1001938 SMP2_000169 COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](OC3OC(COC(C)(C)C=C)[C@H](O)C(OC(=O)C)[C@@H]3O)C4=C(CC(O)[C@]4(C)C=C12)C(C)COC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H18 compound treatment -1.174 -1.1286 -1.6698 -0.882 -0.7899 -1.1339 -0.35 -0.31355 -0.6252 -1.9797 -0.9369 829 SMP2_000170 CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H19 compound treatment 0.121 0.16639 0.2462 -0.136 -0.043896 -0.063 -0.087 -0.050555 -0.1008 0.0476 0.174 2334 SMP2_000171 C/C(=C\1/C(=O)NC(Cc2ccccc2)C1=O)/Nc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H20 compound treatment -0.033 0.012386 0.0183 0.333 0.4251 0.6102 0.55 0.58645 1.1693 1.038 0.7869 2109 SMP2_000172 OCc1c[nH]c2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H21 compound treatment -0.676 -0.63061 -0.933 -0.5 -0.4079 -0.5855 -0.95 -0.91355 -1.8215 -1.9284 -0.9059 2106 SMP2_000173 COC1=CC(=O)C(=C(C[C@]2(C)[C@@H](C)CC[C@@]3(C)[C@H]2CCCC3=C)C1=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H22 compound treatment 0.033 0.078386 0.116 0.65 0.7421 1.0653 0.316 0.35245 0.7027 1.0877 0.8488 1260 SMP2_000174 N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H23 compound treatment 1.694 1.7394 1.936 0.75 0.8421 1.2088 1.421 1.4574 2.4205 3.2131 0.9658 3076270 SMP2_000175 C[C@]12C=Cc3occc3C2CC[C@]4(C[C@H]5CCC41)C[C@]5(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 H24 compound treatment 0.405 0.45039 0.6664 0.0 0.092104 0.1322 0.158 0.19445 0.3877 0.6849 0.8756 3199601 SMP2_000176 CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC1=O)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I01 mock treatment 0.067 0.11239 0.1663 0.111 0.2031 0.2915 0.133 0.16945 0.3379 0.4594 0.9646 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I02 mock treatment -0.412 -0.36661 -0.5424 -0.111 -0.018896 -0.0271 -0.333 -0.29655 -0.5913 -0.6702 -0.8348 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I03 compound treatment 0.0 0.045386 0.0672 -0.314 -0.2219 -0.3185 -0.12 -0.083555 -0.1666 -0.2413 -0.6599 3076271 SMP2_000177 OC(=O)/C=C/c1c[nH]c2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I04 compound treatment 18.711 18.756 3.146 14.0 14.092 2.9754 7.17 7.2064 3.7681 5.7096 0.9947 3199602 SMP2_000178 C/C(=C\CCC1=CC(=O)OC1O)/CC/C=C(\C)/CCC2=C(C)CCCC2(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I05 compound treatment 0.182 0.22739 0.3364 0.333 0.4251 0.6102 0.188 0.22445 0.4475 0.8049 0.972 1135 SMP2_000179 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I06 compound treatment 0.105 0.15039 0.2225 -0.062 0.030104 0.0432 -0.062 -0.025555 -0.051 0.124 0.5337 252 SMP2_000180 CCCCCCOC(=O)[C@]1(O)C[C@H]2O[C@@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I07 compound treatment 0.05 0.095386 0.1411 -0.294 -0.2019 -0.2898 -0.133 -0.096555 -0.1925 -0.197 -0.5247 3076272 SMP2_000181 COC(=O)C1=CO[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@@H](O)[C@H]2O)[C@H]3[C@@H]1CC=C3CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I08 compound treatment -0.326 -0.28061 -0.4152 -0.294 -0.2019 -0.2898 -0.425 -0.38855 -0.7747 -0.8543 -0.9231 3199603 SMP2_000182 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I09 compound treatment 0.053 0.098386 0.1456 -0.059 0.033104 0.0475 -0.2 -0.16355 -0.3261 -0.0768 -0.2132 2129 SMP2_000183 OCC(O)C1OC(=O)C(=C1O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I10 compound treatment 0.3 0.34539 0.511 0.5 0.5921 0.8499 0.313 0.34945 0.6968 1.188 0.9802 3199692 SMP2_000184 CCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H]3C=C(C)C(=O)[C@]3(O)CC(=C[C@H]2[C@@H]4C(C)(C)[C@@]41OC(=O)CCCCCCCC)COC(=O)Cc5ccc(O)c(OC)c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I11 compound treatment 1.478 1.5234 1.8361 0.8 0.8921 1.2806 0.706 0.74245 1.4804 2.6541 0.9889 1865 SMP2_000185 Clc1cccc(Nc2nnc(c3ccccc3)c4ccccc24)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I12 mock treatment -0.207 -0.16161 -0.2391 -0.2 -0.1079 -0.1549 -0.263 -0.22655 -0.4517 -0.4883 -0.9143 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I13 compound treatment 0.611 0.65639 0.9712 0.389 0.4811 0.6906 0.333 0.36945 0.7366 1.3847 0.9884 3472730 SMP2_000186 CC12CCC3C(CC=C4CC(O)CCC34C)C2CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I14 compound treatment 0.0 0.045386 0.0672 -0.105 -0.012896 -0.0185 0.0 0.036445 0.0727 0.07 0.6958 3076274 SMP2_000187 Oc1ccc(cc1)C2COc3cc(O)ccc3C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I15 compound treatment -0.378 -0.33261 -0.4921 -0.314 -0.2219 -0.3185 0.043 0.079445 0.1584 -0.3766 -0.6201 2288 SMP2_000188 CC(=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I16 compound treatment -0.211 -0.16561 -0.245 0.143 0.2351 0.3375 -0.019 0.017445 0.0348 0.0735 0.1755 3199693 SMP2_000189 COC(C(C)C1CC(O)C2(C)OC2/C=C\C(C)C3CC(CC(=O)O3)CC4OC4C(=O)O1)C(=CC=CC(=Cc5coc(C)n5)C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I17 compound treatment 0.429 0.47439 0.7019 0.333 0.4251 0.6102 0.0 0.036445 0.0727 0.7995 0.857 1025605 SMP2_000190 OCCN(CCO)CCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I18 compound treatment 1.421 1.4664 1.8071 2.375 2.4671 2.1501 2.6 2.6364 3.0017 4.0177 0.9774 3060146 SMP2_000191 Oc1ccc(cc1)c2nc(c([nH]2)c3ccc(F)cc3)c4ccncc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I19 compound treatment -0.35 -0.30461 -0.4507 -0.375 -0.2829 -0.4061 -0.2 -0.16355 -0.3261 -0.6829 -0.9916 1874 SMP2_000192 Oc1cccc2c(O)nccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I20 compound treatment 0.85 0.89539 1.3248 1.316 1.4081 1.7564 0.294 0.33045 0.6589 2.1593 0.9403 1080610 SMP2_000193 COc1ccc(O)c2c(=O)c3c(OC)cc4OC5OC=CC5c4c3oc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I21 compound treatment -0.095 -0.049614 -0.0734 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.027 0.2376 2290 SMP2_000194 C[C@]1(CC(N)CCC(N)C(=O)O)O[C@](C)([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I22 compound treatment 0.19 0.23539 0.3483 0.556 0.6481 0.9303 0.313 0.34945 0.6968 1.1405 0.9399 3076167 SMP2_000195 CC(C)C1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[C@H](O)/C=C(/C)\C=C/CNC(=O)\C=C/C1C)n3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I23 compound treatment 1.174 1.2194 1.6655 1.19 1.2821 1.6871 0.556 0.59245 1.1813 2.6176 0.9883 1077786 SMP2_000196 CC(C)CC1N2C(=O)C(NC(=O)C3CN(C)C4Cc5c[nH]c6cccc(C4=C3)c56)(OC2(O)C7CCCN7C1=O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 I24 compound treatment 0.464 0.50939 0.7537 0.25 0.3421 0.4911 0.2 0.23645 0.4714 0.9908 0.9756 325 SMP2_000197 N/C(=C(/C#N)\C(=C(/N)\Sc1ccccc1N)\C#N)/Sc2ccccc2N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J01 mock treatment 0.048 0.093386 0.1382 -0.238 -0.1459 -0.2094 -0.444 -0.40755 -0.8126 -0.5103 -0.6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J02 mock treatment 0.0 0.045386 0.0672 -0.118 -0.025896 -0.0372 -0.25 -0.21355 -0.4258 -0.2285 -0.5282 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J03 compound treatment 0.0 0.045386 0.0672 -0.136 -0.043896 -0.063 -0.125 -0.088555 -0.1766 -0.0996 -0.4999 3076170 SMP2_000198 OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J04 compound treatment 0.429 0.47439 0.7019 0.211 0.3031 0.4351 0.4 0.43645 0.8702 1.1589 0.966 677 SMP2_000199 C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc2ccncc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J05 compound treatment -0.167 -0.12161 -0.1799 0.1 0.1921 0.2758 -0.118 -0.081555 -0.1626 -0.0386 -0.105 2060246 SMP2_000200 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](C/C=C/3\[C@H](O)COC3=O)C(=C)CCC12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J06 compound treatment 1.462 1.5074 1.8281 0.773 0.8651 1.2418 0.471 0.50745 1.0118 2.3566 0.9695 414 SMP2_000201 CC1CNCCN1S(=O)(=O)c2cccc3cnccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J07 compound treatment 0.174 0.21939 0.3246 -0.118 -0.025896 -0.0372 -0.125 -0.088555 -0.1766 0.064 0.1723 1972 SMP2_000202 COC(=O)/C(=C\Nc1ccc(Oc2ccccc2OC(C)C)nc1)/NC(=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J08 compound treatment 2.81 2.8554 2.2859 3.235 3.3271 2.3374 3.429 3.4654 3.2409 4.5404 0.9863 3189311 SMP2_000203 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J09 compound treatment -0.143 -0.097614 -0.1444 -0.111 -0.018896 -0.0271 -0.267 -0.23055 -0.4597 -0.3645 -0.7552 2109607 SMP2_000204 CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(=O)O)c2c(O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J10 compound treatment 0.632 0.67739 1.0022 0.85 0.9421 1.3523 0.733 0.76945 1.5342 2.2452 0.9858 1960 SMP2_000205 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J11 compound treatment 0.414 0.45939 0.6797 0.087 0.1791 0.2571 0.211 0.24745 0.4934 0.8257 0.9401 3199694 SMP2_000206 CC1[C@H]2NC[C@@H](C)C[C@H]2O[C@@]31CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J12 compound treatment -1.325 -1.2796 -1.8933 -0.591 -0.4989 -0.7161 -0.211 -0.17455 -0.348 -1.7075 -0.8313 874122 SMP2_000207 COc1c(O)c2c(=O)cc3OCOc4cc(O)c5c(=O)c(OC)c(CC(C)O)c6c(c1CC(C)O)c2c3c4c56 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J13 compound treatment 0.35 0.39539 0.585 0.318 0.4101 0.5887 8.333 8.3694 3.856 2.9039 0.7362 1301 SMP2_000208 OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J14 compound treatment 0.25 0.29539 0.437 0.059 0.1511 0.2169 0.063 0.099445 0.1983 0.492 0.9343 1001900 SMP2_000209 Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J15 compound treatment 0.227 0.27239 0.403 -0.143 -0.050896 -0.0731 0.188 0.22445 0.4475 0.4489 0.7399 2056 SMP2_000210 CC(C)CC(NC(=O)NC(C1CCNC(=N1)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J16 compound treatment -0.318 -0.27261 -0.4033 -0.211 -0.1189 -0.1707 0.133 0.16945 0.3379 -0.1363 -0.2465 599 SMP2_000211 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J17 compound treatment 0.042 0.087386 0.1293 -0.1 -0.0078959 -0.0113 -0.176 -0.13955 -0.2783 -0.0925 -0.3014 162 SMP2_000212 CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J18 compound treatment 0.96 1.0054 1.4875 1.0 1.0921 1.5677 0.813 0.84945 1.6937 2.7418 0.9986 3076285 SMP2_000213 CN1C(=O)/C(=C/2\Nc3ccccc3\C2=N\O)/c4ccc(Br)cc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J19 compound treatment 0.048 0.093386 0.1382 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.4283 0.8418 3199695 SMP2_000214 CC1O[C@@H](O[C@H]2C[C@@H](C=O)C3C(CCC4C3CC[C@]5(C)[C@H](CC[C@]45O)c6ccc(=O)oc6)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]7OC(CO)[C@@H](O)[C@@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J20 compound treatment 0.95 0.99539 1.4727 0.688 0.7801 1.1198 0.8 0.83645 1.6678 2.4597 0.9875 3076287 SMP2_000215 COc1cc(O)c(CC=C(C)C)c2OC(CC(=O)c12)c3ccc(O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J21 compound treatment 0.524 0.56939 0.8424 0.647 0.7391 1.061 4.143 4.1794 3.3917 3.0571 0.8371 2411 SMP2_000216 NCC1O[C@@H](O[C@@H]2[C@H](N)C[C@@H](N)C(O[C@H]3OC(CO)[C@@H](O)[C@@H](N)[C@H]3O)C2O)[C@H](N)C[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J22 compound treatment 2.05 2.0954 2.0724 2.0 2.0921 2.0393 1.867 1.9034 2.6908 3.9274 0.9914 3199697 SMP2_000217 CCC(=O)O[C@H]1C(C)O[C@](C)(C[C@]1(C)O)O[C@@H]2C(C)O[C@@H](CO[C@@H]3[C@@H](C)[C@@H](CC(=O)O[C@H](C)C/C=C\C=C/[C@H](O)[C@H](C)C[C@@H]3CC(=O)C)OC(=O)CC)[C@H](O)[C@@H]2N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J23 compound treatment -0.385 -0.33961 -0.5025 0.136 0.2281 0.3274 0.0 0.036445 0.0727 -0.0591 -0.0978 3076290 SMP2_000218 C[C@@H]1[C@H](O)[C@@H](C)[C@H]2O[C@@H]1CC[C@H](C)/C=C(/C)\C[C@@H](C)C[C@H](C)[C@]3(O)OC4=C(C)C(=O)C(=C2C4=C3)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 J24 compound treatment 0.512 0.55739 0.8247 0.045 0.1371 0.1968 0.143 0.17945 0.3578 0.7963 0.8653 3199698 SMP2_000219 CC(NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(=O)N)NCC(N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2(C)OC3OC(CO)C(O)C(O)(C3O)C(=O)N)c4cnc[nH]4)C(O)C(C)C(=O)NC(C(=O)C)C(=O)NCCC5=NC(CS5)c6nc(cs6)C(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K01 mock treatment -0.409 -0.36361 -0.538 -0.3 -0.2079 -0.2984 0.0 0.036445 0.0727 -0.4409 -0.7118 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K02 mock treatment -0.424 -0.37861 -0.5602 -0.568 -0.4759 -0.6831 -0.545 -0.50855 -1.014 -1.3033 -0.9691 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K03 compound treatment 0.133 0.17839 0.2639 0.182 0.2741 0.3935 0.5 0.53645 1.0696 0.9971 0.8523 3076443 SMP2_000220 CC(C)CCC[C@@H](C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K04 compound treatment -0.591 -0.54561 -0.8073 -0.111 -0.018896 -0.0271 -0.071 -0.034555 -0.0689 -0.5215 -0.6433 25 SMP2_000221 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)OCC[N+](C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K05 compound treatment 0.591 0.63639 0.9416 0.722 0.8141 1.1686 0.8 0.83645 1.6678 2.1812 0.9722 3076448 SMP2_000222 CCC1=CC2C[C@@H]3c4[nH]c5ccccc5c4CCN(C2)[C@@]31C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K06 compound treatment -0.963 -0.91761 -1.3577 -0.905 -0.8129 -1.1669 -0.944 -0.90755 -1.8096 -2.5023 -0.983 309 SMP2_000223 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K07 compound treatment 0.304 0.34939 0.5169 0.529 0.6211 0.8916 0.4 0.43645 0.8702 1.3156 0.9754 1000097 SMP2_000224 Cc1c(C)c2OC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)CCc2c(C)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K08 compound treatment 0.083 0.12839 0.19 0.176 0.2681 0.3849 0.353 0.38945 0.7765 0.7802 0.8794 2113458 SMP2_000225 CCC(=O)NCCc1c2scnc2c3nccc4c5ccccc5[nH]c1c43 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K09 compound treatment 0.033 0.078386 0.116 -0.158 -0.065896 -0.0946 0.176 0.21245 0.4236 0.2569 0.5719 3076491 SMP2_000226 CCCCCCCCCCCCCCCC(=O)OCC(O)[C@H]1OC(=O)C(=C1O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K10 compound treatment 0.292 0.33739 0.4992 0.3 0.3921 0.5628 0.316 0.35245 0.7027 1.0189 0.9897 3184 SMP2_000227 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\CCCC(=O)O)/C[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K11 compound treatment -0.4 -0.35461 -0.5247 -0.05 0.042104 0.0604 -0.111 -0.074555 -0.1487 -0.3538 -0.6449 1313 SMP2_000228 Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K12 compound treatment -0.75 -0.70461 -1.0425 -0.55 -0.4579 -0.6573 -0.316 -0.27955 -0.5574 -1.3032 -0.9635 3199699 SMP2_000229 CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(O)ccc4[nH]3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K13 compound treatment 0.043 0.088386 0.1308 0.048 0.1401 0.2011 -0.059 -0.022555 -0.045 0.1656 0.6787 2709 SMP2_000230 Cc1ncc(CO)c(CO)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K14 compound treatment -0.595 -0.54961 -0.8132 -0.333 -0.2409 -0.3458 -0.32 -0.28355 -0.5654 -0.9956 -0.949 3076498 SMP2_000231 CC1CC2OC2/C=C\C=C/C(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K15 compound treatment 0.593 0.63839 0.9445 0.24 0.3321 0.4767 0.211 0.24745 0.4934 1.1054 0.9469 3076544 SMP2_000232 CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K16 compound treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.333 0.36945 0.7366 0.5893 0.7645 633 SMP2_000233 OC(=O)c1cc(ccc1O)N(Cc2ccccc2O)Cc3ccccc3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K17 compound treatment 1.364 1.4094 1.7768 0.765 0.8571 1.2303 0.6 0.63645 1.269 2.4689 0.9851 3199700 SMP2_000234 CC1OC2OC3[C@@H](O)[C@@H](O)CO[C@H]3OC(=O)[C@@]45CCC(C)(C)C[C@H]5C6=CC[C@@H]7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O)[C@H](O)C9O[C@@H]%10OC[C@@H](OC(=O)C[C@](C)(O)CC(=O)O[C@@H]1C(O[C@@H]%11OC[C@@H](O)[C@H](O)C%11O)[C@@H]2O)C(O)C%10O)[C@@](C)(CO)[C@@H]8CC[C@@]7(C)[C@]6(C)CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K18 compound treatment 0.963 1.0084 1.492 0.762 0.8541 1.226 0.737 0.77345 1.5422 2.4596 0.9953 3076548 SMP2_000235 NC1N=CC(=N1)[C@H]2[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H](CNC(=O)c4cc(Br)c[nH]4)[C@@H]2C5=NC(N)N=C5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K19 compound treatment -0.286 -0.24061 -0.356 -0.176 -0.083896 -0.1204 -0.133 -0.096555 -0.1925 -0.3862 -0.9146 3076550 SMP2_000236 CCCCC[C@H](O)[C@H](SCC(N)C(=O)O)/C=C/C=C/C=C\C/C=C\CCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K20 compound treatment -0.304 -0.25861 -0.3826 0.059 0.1511 0.2169 -0.187 -0.15055 -0.3002 -0.269 -0.5052 3199701 SMP2_000237 CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C\C(=C/C[C@@H](O)C[C@@H]3CCC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](OC(=O)/C=C\C(=C/C[C@@H](O)C[C@@H]4CCC[C@@H](CC(OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O4)\C)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]5C[C@@H](C[C@H](C)O5)OC)O3)\C)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K21 compound treatment 2.357 2.4024 2.169 1.905 1.9971 2.0072 1.235 1.2714 2.2792 3.727 0.9987 3076553 SMP2_000238 CC(C)CCC[C@@H](C)[C@H]1C[C@H](O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K22 compound treatment 0.44 0.48539 0.7182 0.524 0.6161 0.8844 0.421 0.45745 0.9121 1.4518 0.9948 2329 SMP2_000239 C[C@@H]1C[C@@]2(OC3(Cc4ccccc4)O[C@@H]2[C@@H]5C=C(COC(=O)Cc6ccc(O)cc6)C[C@@]7(O)[C@@H](C=C(C)C7=O)[C@@]15O3)C(=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K23 compound treatment -0.208 -0.16261 -0.2406 -0.15 -0.057896 -0.0831 -0.111 -0.074555 -0.1487 -0.2727 -0.9252 1000035 SMP2_000240 O=C1c2ccccc2-c3n[nH]c4cccc1c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 K24 compound treatment -0.687 -0.64161 -0.9493 -0.25 -0.1579 -0.2267 -0.316 -0.27955 -0.5574 -1.0008 -0.8904 1100080 SMP2_000241 OCC1OC(C(O)C1O)n2cccnc2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L01 mock treatment -0.429 -0.38361 -0.5676 -0.235 -0.1429 -0.2051 -0.353 -0.31655 -0.6312 -0.8105 -0.9282 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L02 mock treatment 0.217 0.26239 0.3882 0.214 0.3061 0.4394 0.071 0.10745 0.2142 0.6015 0.9636 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L03 compound treatment 8.92 8.9654 2.8923 9.722 9.8141 2.8528 9.063 9.0994 3.9026 5.5701 0.9888 155 SMP2_000242 CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L04 compound treatment 0.593 0.63839 0.9445 0.563 0.6551 0.9404 0.5 0.53645 1.0696 1.7058 0.9982 410 SMP2_000243 CC(=N)NCc1cccc(CN)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L05 compound treatment 4.261 4.3064 2.538 0.969 1.0611 1.5232 4.214 4.2504 3.4047 4.3104 0.9554 1000029 SMP2_000244 CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C4CCC(=O)N4)C(C)C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L06 compound treatment -0.083 -0.037614 -0.0557 -0.167 -0.074896 -0.1075 1.641 1.6774 2.5641 1.3862 0.54 3199703 SMP2_000245 CCC1OC2(C[C@@H]3CC(C/C=C(/C)\C(O[C@@H]4C[C@@H](C)C(O[C@H]5C[C@H](OC)C(O)[C@H](C)O5)[C@H](C4)OC)C(C)\C=C/C=C\6/COC7C6[C@@H](C=C(C)[C@H]7O)C(=O)O3)O2)C=CC1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L07 compound treatment 0.107 0.15239 0.2255 -0.053 0.039104 0.0561 0.158 0.19445 0.3877 0.3864 0.8549 3076615 SMP2_000246 COC1/C=C\C=C(\C)/Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)CC(OC(=O)C(C)C)C3(C)OC3C(C)C4CC1(O)NC(=O)O4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L08 compound treatment 0.517 0.56239 0.8321 0.111 0.2031 0.2915 0.2 0.23645 0.4714 0.9209 0.9211 3199793 SMP2_000247 CCN1C[C@]2(COC)CCC(OC)[C@]3(C4C[C@@]5(O)[C@H](OC(=O)c6ccc(OC)cc6)C4[C@](C[C@H]5OC)(OC(=O)C)[C@H]7[C@H](OC)C32)[C@@H]71 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L09 compound treatment -0.312 -0.26661 -0.3945 -0.286 -0.1939 -0.2783 -0.318 -0.28155 -0.5614 -0.7126 -0.9624 1983 SMP2_000248 CC(C)c1cc2C3CC4C(C)(C)CCCC4(C(=O)O3)c2c(O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L10 compound treatment 0.3 0.34539 0.511 0.6 0.6921 0.9935 0.389 0.42545 0.8483 1.3584 0.9684 3199794 SMP2_000249 C[C@@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@]45O[C@@H]5[C@H](OC(=O)C)[C@@H](C14)c6ccc(=O)oc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L11 compound treatment -0.147 -0.10161 -0.1503 -0.269 -0.1769 -0.2539 0.0 0.036445 0.0727 -0.1914 -0.63 3199795 SMP2_000250 CC1C2C(Cc3ccccc3)NC(=O)C24C(/C=C\CC(C)CC(C)(O)/C=C\C4O)C(O)C1=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L12 compound treatment 0.517 0.56239 0.8321 0.522 0.6141 0.8815 0.526 0.56245 1.1215 1.6368 0.9912 964 SMP2_000251 CN(C)N=Nc1[nH]cnc1C(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L13 compound treatment 1.742 1.7874 1.9562 0.9 0.9921 1.4241 1.053 1.0894 2.1184 3.1747 0.9872 3076672 SMP2_000252 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L14 compound treatment 0.125 0.17039 0.2521 -0.08 0.012104 0.0174 -0.286 -0.24955 -0.4976 -0.1317 -0.236 1001931 SMP2_000253 C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L15 compound treatment 0.533 0.57839 0.8558 0.111 0.2031 0.2915 0.313 0.34945 0.6968 1.0647 0.9328 831956 SMP2_000254 COc1c(O)ccc2c1cc([N+](=O)[O-])c3c(cc4OCOc4c23)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L16 compound treatment 0.115 0.16039 0.2373 0.118 0.2101 0.3016 0.235 0.27145 0.5412 0.6236 0.9399 604 SMP2_000255 Oc1c(Br)cc(/C=C\2/C3C=C(I)C=CC3NC2=O)cc1Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L17 compound treatment 0.304 0.34939 0.5169 -0.037 0.055104 0.0791 0.188 0.22445 0.4475 0.6025 0.8753 3199797 SMP2_000256 C[C@@]1([C@H]2[C@H](C(=O)O)[C@]3(CC4CC[C@H]3[C@@]52CC[C@@H]1O)CC4=C)C(=O)O5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L18 compound treatment -0.292 -0.24661 -0.3649 -0.167 -0.074896 -0.1075 -0.111 -0.074555 -0.1487 -0.3586 -0.878 604 SMP2_000257 Oc1c(Br)cc(/C=C\2/C3C=C(I)C=CC3NC2=O)cc1Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L19 compound treatment -0.8 -0.75461 -1.1165 -0.15 -0.057896 -0.0831 -0.15 -0.11355 -0.2264 -0.8233 -0.7208 97 SMP2_000258 CCCCC/C=C\C[C@@H]1O[C@H]1\C=C\C(O)C/C=C\CCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L20 compound treatment -0.588 -0.54261 -0.8028 -0.409 -0.3169 -0.4549 -0.45 -0.41355 -0.8246 -1.2022 -0.9715 3199798 SMP2_000259 CC1CC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1NC(=N)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L21 compound treatment -0.9 -0.85461 -1.2644 -0.432 -0.3399 -0.4879 -0.455 -0.41855 -0.8346 -1.4936 -0.9384 2108 SMP2_000260 COc1cc2C/C(=C\c3cc(C)c(O)c(C)c3)/C(=O)c2c(N)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L22 compound treatment 0.5 0.54539 0.8069 0.095 0.1871 0.2686 0.389 0.42545 0.8483 1.1107 0.9247 440 SMP2_000261 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cccs3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L23 compound treatment -0.161 -0.11561 -0.1711 -0.259 -0.1669 -0.2396 -0.143 -0.10655 -0.2125 -0.3597 -0.9909 1201 SMP2_000262 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 L24 compound treatment -0.286 -0.24061 -0.356 -0.217 -0.1249 -0.1793 -0.211 -0.17455 -0.348 -0.51 -0.9638 648 SMP2_000263 Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M01 mock treatment 0.111 0.15639 0.2314 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 0.2055 0.8285 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M02 mock treatment -0.316 -0.27061 -0.4004 -0.474 -0.3819 -0.5482 -0.267 -0.23055 -0.4597 -0.8131 -0.9917 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M03 compound treatment 54.083 54.128 3.4004 12.864 12.956 2.9487 14.0 14.036 4.1165 6.0423 0.9906 549 SMP2_000264 Nc1ncnc2nc(cc(c3cccc(Br)c3)c12)c4ccc(nc4)N5CCOCC5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M04 compound treatment 0.1 0.14539 0.2151 -0.059 0.033104 0.0475 0.111 0.14745 0.294 0.3214 0.8748 1092656 SMP2_000265 CC1OC(CC(=O)O)CC2=C1C(=O)c3c(O)cccc3C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M05 compound treatment 0.143 0.18839 0.2787 -0.278 -0.1859 -0.2668 0.278 0.31445 0.627 0.3688 0.501 1000067 SMP2_000266 NC(C(=O)NC1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M06 compound treatment -0.053 -0.0076137 -0.0113 0.063 0.1551 0.2226 -0.071 -0.034555 -0.0689 0.0823 0.3525 535 SMP2_000267 ONC(=O)CCCN1C(=O)c2cccc3cccc(C1=O)c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M07 compound treatment 0.526 0.57139 0.8454 0.25 0.3421 0.4911 0.133 0.16945 0.3379 0.9667 0.9345 3177114 SMP2_000268 CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M08 compound treatment 0.524 0.56939 0.8424 0.5 0.5921 0.8499 -0.05 -0.013555 -0.027 0.9615 0.8032 241 SMP2_000269 CC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NCC(N)CS 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M09 compound treatment -0.4 -0.35461 -0.5247 -0.556 -0.4639 -0.6659 -0.429 -0.39255 -0.7827 -1.1393 -0.9874 3076808 SMP2_000270 CC1(C)[C@H]2C[C@@H]1C(=C)[C@H](O)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M10 compound treatment 2.857 2.9024 2.2967 3.053 3.1451 2.3036 2.688 2.7244 3.0316 4.4063 0.9909 220 SMP2_000271 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M11 compound treatment -0.174 -0.12861 -0.1903 -0.042 0.050104 0.0719 -0.111 -0.074555 -0.1487 -0.1542 -0.6119 1579 SMP2_000272 CC(Cc1ccc(O)c(O)c1)C(C)Cc2ccc(O)c(O)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M12 compound treatment 0.862 0.90739 1.3425 0.318 0.4101 0.5887 0.35 0.38645 0.7705 1.5599 0.9419 284 SMP2_000273 OC(=O)c1cc(ccc1O)N(Cc2ccccc2O)Cc3cc(O)ccc3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M13 compound treatment 0.389 0.43439 0.6427 0.167 0.2591 0.3719 0.133 0.16945 0.3379 0.7809 0.9572 3076815 SMP2_000274 CC(O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M14 compound treatment -0.105 -0.059614 -0.0882 -0.278 -0.1859 -0.2668 -0.267 -0.23055 -0.4597 -0.4704 -0.873 1102317 SMP2_000275 COc1ccc(cc1)C23Oc4cc(OC)cc(OC)c4C3(O)C(O)C(C2c5ccccc5)C(=O)N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M15 compound treatment -0.458 -0.41261 -0.6105 -0.261 -0.1689 -0.2424 -0.176 -0.13955 -0.2783 -0.6531 -0.9155 1907751 SMP2_000276 CN/C(=N\c1ccc(cc1)C2=NNC(=O)CC2C)/NC#N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M16 compound treatment -0.15 -0.10461 -0.1548 -0.333 -0.2409 -0.3458 -0.056 -0.019555 -0.039 -0.3115 -0.8179 536 SMP2_000277 ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M17 compound treatment -0.095 -0.049614 -0.0734 0.111 0.2031 0.2915 0.059 0.095445 0.1903 0.2358 0.6628 3076873 SMP2_000278 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c2ccc(O)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M18 compound treatment 0.789 0.83439 1.2345 -0.062 0.030104 0.0432 0.067 0.10345 0.2063 0.8568 0.6841 536 SMP2_000279 ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M19 compound treatment 0.158 0.20339 0.3009 0.125 0.2171 0.3116 0.133 0.16945 0.3379 0.5487 0.9988 3199800 SMP2_000280 CC(C)CCC[C@@H](C)[C@H]1CC(=O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M20 compound treatment 0.212 0.25739 0.3808 -0.268 -0.1759 -0.2525 0.537 0.57345 1.1434 0.7342 0.5963 3199801 SMP2_000281 CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)C1O[C@]2(CC[C@@H](C)C(CC[C@H](C)C(=O)C)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C3=C(C)C(=O)OC3=O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M21 compound treatment 0.789 0.83439 1.2345 0.778 0.8701 1.249 0.467 0.50345 1.0038 2.0134 0.9954 257 SMP2_000282 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M22 compound treatment 24.19 24.235 3.2166 16.7 16.792 3.0279 14.824 14.86 4.1417 5.9964 0.9903 3076883 SMP2_000283 CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC1=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M23 compound treatment 0.565 0.61039 0.9031 0.68 0.7721 1.1083 0.667 0.70345 1.4026 1.9711 0.9842 2059 SMP2_000284 CC(C)CC(N)C(O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 M24 compound treatment 3.367 3.4124 2.4 2.0 2.0921 2.0393 1.667 1.7034 2.5797 4.0524 0.9954 2350 SMP2_000285 Cc1c(C)c2OC(C)(CN3CCN(CC3)c4cc(nc(n4)N5CCCC5)N6CCCC6)CCc2c(C)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N01 mock treatment -0.913 -0.86761 -1.2837 -0.714 -0.6219 -0.8927 -0.474 -0.43755 -0.8724 -1.7602 -0.9831 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N02 mock treatment -0.158 -0.11261 -0.1666 -0.294 -0.2019 -0.2898 -0.353 -0.31655 -0.6312 -0.6279 -0.8792 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N03 compound treatment 0.286 0.33139 0.4903 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.4014 0.7824 3076955 SMP2_000286 CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)CC23C(=O)O[C@@H]4OC(=O)[C@H](O)C413 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N04 compound treatment 0.565 0.61039 0.9031 0.421 0.5131 0.7365 1.286 1.3224 2.32 2.2861 0.8805 907302 SMP2_000287 CN1CC[C@]2(C)C1N(C)c3ccc(O)cc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N05 compound treatment 1.5 1.5454 1.847 4.15 4.2421 2.4752 3.882 3.9184 3.341 4.4244 0.9724 3199802 SMP2_000288 CSC(=S)NCc1c[nH]c2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N06 compound treatment -0.048 -0.0026137 -0.0039 -0.118 -0.025896 -0.0372 -0.133 -0.096555 -0.1925 -0.1348 -0.6876 398 SMP2_000289 OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N07 compound treatment -0.05 -0.0046137 -0.0068 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.1915 0.7812 1975 SMP2_000290 C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]2(O)CC[C@@H]1c5ccc(=O)oc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N08 compound treatment -0.286 -0.24061 -0.356 0.067 0.1591 0.2284 0.0 0.036445 0.0727 -0.0317 -0.0739 1026746 SMP2_000291 OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N09 compound treatment -0.619 -0.57361 -0.8487 -0.778 -0.6859 -0.9846 -0.533 -0.49655 -0.9901 -1.6301 -0.9976 810 SMP2_000292 CCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N10 compound treatment 0.6 0.64539 0.9549 0.75 0.8421 1.2088 0.867 0.90345 1.8014 2.2892 0.9658 3176068 SMP2_000293 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N11 compound treatment 0.185 0.23039 0.3409 0.263 0.3551 0.5097 0.111 0.14745 0.294 0.6608 0.9718 2018 SMP2_000294 NC1=NC(=O)/C(=C/2\CCNC(=O)c3[nH]ccc23)/N1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N12 compound treatment 0.619 0.66439 0.983 0.455 0.5471 0.7853 0.35 0.38645 0.7705 1.4658 0.9935 1090 SMP2_000295 CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N13 compound treatment 3.87 3.9154 2.483 3.35 3.4421 2.3574 4.842 4.8784 3.5078 4.8199 0.9833 3199804 SMP2_000296 CC(C)CC(NC(=O)C(Cc1ccc(OP(O)(O)O)cc1)NC(=O)C2CCCN2C(=O)C)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N14 compound treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.125 0.16145 0.3219 0.3499 0.8881 1000674 SMP2_000297 COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N15 compound treatment 0.0 0.045386 0.0672 0.222 0.3141 0.4509 0.25 0.28645 0.5711 0.6288 0.8605 1084811 SMP2_000298 Cc1c2[nH]c3ccc(O)cc3c2c(C)c4cnccc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N16 compound treatment 0.875 0.92039 1.3618 0.947 1.0391 1.4916 0.929 0.96545 1.925 2.7588 0.9888 3077040 SMP2_000299 CC(C)[C@H]1CN2CCC[C@H]2[C@@]3(O)O[C@](CC(=O)[C@H]4CN(C)[C@@H]5Cc6c[nH]c7cccc(C5=C4)c67)(C(C)C)C(=O)N13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N17 compound treatment 2.13 2.1754 2.0992 4.737 4.8291 2.5433 4.353 4.3894 3.4293 4.6602 0.9795 1108916 SMP2_000300 NCCCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)CN)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N18 compound treatment 0.55 0.59539 0.8809 0.176 0.2681 0.3849 0.143 0.17945 0.3578 0.9374 0.9138 3177114 SMP2_000301 CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N19 compound treatment 0.1 0.14539 0.2151 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 0.0894 0.2815 3076041 SMP2_000302 COc1cc(/C=C/c2cccc[n+]2C)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N20 compound treatment 0.19 0.23539 0.3483 0.25 0.3421 0.4911 0.2 0.23645 0.4714 0.7568 0.9897 1734 SMP2_000303 Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N21 compound treatment -0.55 -0.50461 -0.7466 -0.167 -0.074896 -0.1075 -0.067 -0.030555 -0.0609 -0.5283 -0.6981 3076048 SMP2_000304 OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N22 compound treatment 0.05 0.095386 0.1411 0.053 0.1451 0.2083 0.313 0.34945 0.6968 0.604 0.8154 1000089 SMP2_000305 COC1C(C)OC(OC2CC(C)(O)C(C(=O)OC)c3cc4C(=O)c5c6OC7OC(C)(C(O)C(C7O)N(C)C)c6cc(O)c5C(=O)c4c(O)c23)C(OC)C1(C)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N23 compound treatment -0.429 -0.38361 -0.5676 -0.143 -0.050896 -0.0731 0.0 0.036445 0.0727 -0.3279 -0.5685 628 SMP2_000306 Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc34)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 N24 compound treatment 0.095 0.14039 0.2077 -0.045 0.047104 0.0676 0.25 0.28645 0.5711 0.4887 0.7992 1273 SMP2_000307 C[C@@]12CC(=O)C3C(CCC4=CC(=O)C=C[C@]34C)C2CC[C@]1(O)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O01 mock treatment -0.542 -0.49661 -0.7348 -0.273 -0.1809 -0.2597 -0.333 -0.29655 -0.5913 -0.9155 -0.9359 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O02 mock treatment -0.1 -0.054614 -0.0808 -0.353 -0.2609 -0.3745 -0.187 -0.15055 -0.3002 -0.4362 -0.8962 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O03 compound treatment 0.231 0.27639 0.4089 -0.136 -0.043896 -0.063 -0.059 -0.022555 -0.045 0.1738 0.4175 1059696 SMP2_000308 CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O04 compound treatment -0.333 -0.28761 -0.4255 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 -0.2733 -0.6097 988 SMP2_000309 COc1ccc2[nH]cc(CCNC(=O)C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O05 compound treatment -0.565 -0.51961 -0.7688 0.389 0.4811 0.6906 0.4 0.43645 0.8702 0.4573 0.3385 413 SMP2_000310 CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O06 compound treatment -0.038 0.0073863 0.0109 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.171 0.7602 3199805 SMP2_000311 NC(=O)OC[C@H]1[C@@H]2NC(=N)N[C@]23N(CCC3(O)O)C(=N)N1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O07 compound treatment 0.571 0.61639 0.912 0.471 0.5631 0.8083 0.25 0.28645 0.5711 1.323 0.983 2081802 SMP2_000312 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccc(O)c(CN(C)C)c5cc4Cn3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O08 compound treatment 0.217 0.26239 0.3882 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.3946 0.8704 1080649 SMP2_000313 CC1(CC2(O)OC3O1)C4(CC2C34COC(=O)c5ccccc5)OC6OC(CO)C(O)C(O)C6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O09 compound treatment 0.455 0.50039 0.7403 0.7 0.7921 1.137 0.625 0.66145 1.3189 1.8453 0.9753 3076119 SMP2_000314 CNc1ccc2ccccc2c1N=Nc3ccc(N=Nc4ccccc4)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O10 compound treatment 0.36 0.40539 0.5998 0.0 0.092104 0.1322 0.059 0.095445 0.1903 0.5325 0.8281 1072985 SMP2_000315 CC1C(O)C2(O)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O11 compound treatment -0.52 -0.47461 -0.7022 -0.3 -0.2079 -0.2984 -0.222 -0.18555 -0.37 -0.7913 -0.9332 3076122 SMP2_000316 CC(=C[C@H](C=C)C(C)(C)O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O12 compound treatment -1.125 -1.0796 -1.5973 -0.7 -0.6079 -0.8726 -0.632 -0.59555 -1.1875 -2.1116 -0.9716 3001166 SMP2_000317 C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]3CSC(=O)N3)OC(=O)\C=C(\C)/CC/C=C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O13 compound treatment 0.609 0.65439 0.9682 0.211 0.3031 0.4351 0.125 0.16145 0.3219 0.996 0.898 189 SMP2_000318 CCCCCC(O)c1cccc(OCc2ccc3ccccc3n2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O14 compound treatment 1.2 1.2454 1.6818 2.353 2.4451 2.1442 2.133 2.1694 2.8186 3.8363 0.9785 3199895 SMP2_000319 CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc2ccccc2)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C3CCCN3C(=O)C(CC(=O)N)NC(=O)C4CCCN4C(=O)C(N)CCCCN)C(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O15 compound treatment -0.233 -0.18761 -0.2776 -0.091 0.0011041 0.0016 0.0 0.036445 0.0727 -0.1174 -0.4091 2305 SMP2_000320 COC1=C(N)C(=O)c2nc(ccc2C1=O)c3nc(C(=O)O)c(C)c(c3N)c4ccc(OC)c(OC)c4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O16 compound treatment -0.048 -0.0026137 -0.0039 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 -0.01 -0.1289 3076126 SMP2_000321 Nc1ncnc2n([C@@H]3OC4COP(O)(S)O[C@@H]4C3O)c(nc12)N5CCCCC5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O17 compound treatment 0.261 0.30639 0.4533 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.506 0.9316 2080871 SMP2_000322 CC1=C(O)C(=O)[C@@H]2O[C@@H]2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O18 compound treatment 0.625 0.67039 0.9919 0.278 0.3701 0.5313 0.063 0.099445 0.1983 0.9939 0.8699 3076175 SMP2_000323 COc1cc(ccc1O)[C@H]2Oc3cc(ccc3O[C@@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O19 compound treatment 1.727 1.7724 1.9499 0.684 0.7761 1.1141 1.118 1.1544 2.1787 3.0269 0.9674 3199896 SMP2_000324 CC(C)CCC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O20 compound treatment 0.783 0.82839 1.2256 0.765 0.8571 1.2303 0.875 0.91145 1.8173 2.4672 0.9815 3076177 SMP2_000325 COc1cc(ccc1O)c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OS(=O)(=O)O)cc3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O21 compound treatment -0.318 -0.27261 -0.4033 -0.062 0.030104 0.0432 -0.375 -0.33855 -0.675 -0.5977 -0.7589 2119025 SMP2_000326 Nc1nc(S)c2nc[nH]c2n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O22 compound treatment 0.083 0.12839 0.19 0.25 0.3421 0.4911 0.294 0.33045 0.6589 0.7736 0.9172 2081802 SMP2_000327 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccc(O)c(CN(C)C)c5cc4Cn3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O23 compound treatment 0.852 0.89739 1.3277 8.45 8.5421 2.8 7.632 7.6684 3.8054 4.5801 0.9333 316 SMP2_000328 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 O24 compound treatment 2.971 3.0164 2.3218 1.636 1.7281 1.9052 1.524 1.5604 2.4906 3.8784 0.994 1004963 SMP2_000329 CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P01 mock treatment 0.548 0.59339 0.8779 -0.05 0.042104 0.0604 0.211 0.24745 0.4934 0.8266 0.8193 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P02 mock treatment 0.0 0.045386 0.0672 -0.187 -0.094896 -0.1362 -0.067 -0.030555 -0.0609 -0.075 -0.4586 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P03 compound treatment -0.219 -0.17361 -0.2569 0.158 0.2501 0.359 0.353 0.38945 0.7765 0.5073 0.5679 3199897 SMP2_000330 CS[C@]12CC3=CC=CC(O)[C@H]3N2C(=O)[C@@](CO)(SC)N(C)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P04 compound treatment -0.185 -0.13961 -0.2066 -0.222 -0.1299 -0.1865 -0.125 -0.088555 -0.1766 -0.3289 -0.9978 2060488 SMP2_000331 CC(=CCC[C@@](C)(O)C=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P05 compound treatment 0.13 0.17539 0.2595 0.118 0.2101 0.3016 0.063 0.099445 0.1983 0.4384 0.9862 1968 SMP2_000332 C[C@@H]1CC2OC3CC4OC(=O)C=C(C)C4O[C@@]3(C)CC2OC5CC[C@@]6(C)O[C@@]7(C)CC8OC9CC%10O[C@@]%11(C)[C@@H](O)C[C@@H](CC(=C)C=O)OC%11CC%10OC9C=CC[C@]8(C)OC7CC6OC15 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P06 compound treatment -0.308 -0.26261 -0.3886 0.053 0.1451 0.2083 0.111 0.14745 0.294 0.0657 0.1239 1000053 SMP2_000333 OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P07 compound treatment 4.28 4.3254 2.5405 3.85 3.9421 2.435 4.045 4.0814 3.3732 4.8201 0.9888 1977 SMP2_000334 CC12CCc3occc3[C@H]2CCC4(CC5CC[C@H]41)C[C@]5(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P08 compound treatment 3.686 3.7314 2.4545 9.304 9.3961 2.8366 15.652 15.688 4.1649 5.4594 0.974 1693 SMP2_000335 NCCCNCCSP(=O)(O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P09 compound treatment 0.258 0.30339 0.4489 -0.25 -0.1579 -0.2267 -0.077 -0.040555 -0.0809 0.0816 0.1602 3199899 SMP2_000336 CC[C@@H]1[C@H](O)[C@@H](C)C/C(=C\C=C/C(=C(\OC(=O)\C(=C/C(=C\[C@H](C)C1O)/C)\OC)/[C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC3CC(O)C(OC(=O)N)C(C)O3)[C@H](C)[C@H](O2)/C=C/C)/OC)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P10 compound treatment 9.633 9.6784 2.9228 17.64 17.732 3.0435 13.842 13.878 4.1115 5.8184 0.9876 446 SMP2_000337 COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P11 compound treatment 0.455 0.50039 0.7403 0.5 0.5921 0.8499 0.5 0.53645 1.0696 1.5357 0.9883 360 SMP2_000338 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P12 compound treatment 0.203 0.24839 0.3675 0.13 0.2221 0.3188 0.333 0.36945 0.7366 0.8215 0.9306 3068886 SMP2_000339 CC(C)/N=c/1\cc2n(c3ccc(Cl)cc3)c4ccccc4nc2cc1Nc5ccc(Cl)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P13 compound treatment 0.409 0.45439 0.6723 0.263 0.3551 0.5097 0.353 0.38945 0.7765 1.1308 0.9862 1817 SMP2_000340 CC(=O)O[C@@]12CO[C@H]2C[C@@H](O)[C@@]3(C)[C@H]1[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@H](O)C3=O)C5(C)C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P14 compound treatment -0.259 -0.21361 -0.3161 -0.312 -0.2199 -0.3157 -0.312 -0.27555 -0.5494 -0.6819 -0.963 3076236 SMP2_000341 COc1ccc(C=Cc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P15 compound treatment 0.4 0.44539 0.659 0.263 0.3551 0.5097 0.059 0.095445 0.1903 0.7846 0.9182 832320 SMP2_000342 CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C)C(=O)N[C@@H](C(=O)C)C(=O)N[C@@H](CC(C)C)[C@@]1(O)O[C@H](C)[C@H](N[C@@]1(C)CO)C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P16 compound treatment 2.333 2.3784 2.162 0.667 0.7591 1.0897 1.313 1.3494 2.341 3.2289 0.9588 2069 SMP2_000343 CC12CCC3C(CCC4=C(O)C(=O)CCC34C)C2CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P17 compound treatment 1.417 1.4624 1.805 3.909 4.0011 2.4432 3.647 3.6834 3.2912 4.3529 0.9719 3199902 SMP2_000344 CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(N)CO)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NC(Cc4ccccc4)C(=O)NCC(=O)NC(Cc5ccccc5)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P18 compound treatment 0.1 0.14539 0.2151 0.158 0.2501 0.359 0.05 0.086445 0.1724 0.431 0.9522 2100 SMP2_000345 COC(=O)CC(O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P19 compound treatment -0.269 -0.22361 -0.3308 -0.05 0.042104 0.0604 -0.158 -0.12155 -0.2424 -0.2961 -0.7141 613 SMP2_000346 Oc1cc(/C=C/c2ccc(O)c(O)c2)oc(=O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P20 compound treatment 0.647 0.69239 1.0244 0.333 0.4251 0.6102 0.55 0.58645 1.1693 1.6189 0.9693 3076242 SMP2_000347 CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]4CC[C@@](C)([C@@H](OC5OC(CO)C(O)C(O)C5O)c6ccoc6)[C@@]7(O[C@@H]7C(=O)O)[C@]4(C)C(=O)C[C@]13C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P21 compound treatment -1.091 -1.0456 -1.547 -0.682 -0.5899 -0.8468 -0.524 -0.48755 -0.9721 -1.9433 -0.965 3199903 SMP2_000348 C/C=C(/C)\C(=O)O[C@H]1C(=C[C@]2([C@H](C)C[C@H]3[C@@H](C3(C)C)[C@]4(C)C=C(CO)[C@@H](O)[C@@]12O)C4=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P22 compound treatment -0.379 -0.33361 -0.4936 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.1667 -0.323 1048361 SMP2_000349 c1ccc2c(c1)[nH]c3cnccc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P23 compound treatment -0.2 -0.15461 -0.2288 0.194 0.2861 0.4107 0.28 0.31645 0.631 0.4693 0.5965 832145 SMP2_000350 OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H]2NC(=O)C(=O)N21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2099 P24 compound treatment -0.022 0.023386 0.0346 2.609 2.7011 2.2088 3.045 3.0814 3.1409 3.1086 0.8095 2260 SMP2_000351 Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(CO)c8c1c2c(c34)c(c65)c78 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A01 compound treatment 1.056 1.1014 1.5869 0.217 0.3091 0.4437 0.5 0.53645 1.0696 1.7899 0.9111 3213058 Ald1-H_000001 NNC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A02 compound treatment 0.056 0.10139 0.15 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.358 0.9119 3213059 Ald1-H_000002 NNC(=O)CCCCCCC(=O)Nc1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A03 compound treatment -0.696 -0.65061 -0.9626 -0.5 -0.4079 -0.5855 -0.5 -0.46355 -0.9243 -1.4275 -0.9795 3213060 Ald1-H_000003 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A04 compound treatment 0.15 0.19539 0.2891 0.667 0.7591 1.0897 -0.024 0.012445 0.0248 0.8103 0.7186 3213062 Ald1-H_000004 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A05 compound treatment -0.065 -0.019614 -0.029 -0.231 -0.1389 -0.1994 0.207 0.24345 0.4854 0.1484 0.2823 3213064 Ald1-H_000005 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A06 compound treatment 0.467 0.51239 0.7581 0.063 0.1551 0.2226 -0.067 -0.030555 -0.0609 0.5311 0.6701 3213066 Ald1-H_000006 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A07 compound treatment -0.143 -0.097614 -0.1444 -0.375 -0.2829 -0.4061 -0.333 -0.29655 -0.5913 -0.6592 -0.9009 3213068 Ald1-H_000007 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A08 compound treatment -0.3 -0.25461 -0.3767 -0.357 -0.2649 -0.3802 -0.346 -0.30955 -0.6172 -0.7934 -0.9711 3213070 Ald1-H_000008 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A09 compound treatment -0.3 -0.25461 -0.3767 -0.389 -0.2969 -0.4262 -0.333 -0.29655 -0.5913 -0.8049 -0.9811 3213072 Ald1-H_000009 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2OCCOc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A10 compound treatment 0.625 0.67039 0.9919 0.571 0.6631 0.9519 0.706 0.74245 1.4804 1.9769 0.9786 3213074 Ald1-H_000010 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3OCCOc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A11 compound treatment -0.792 -0.74661 -1.1047 -0.25 -0.1579 -0.2267 -0.556 -0.51955 -1.0359 -1.3667 -0.8925 3213076 Ald1-H_000011 ONC(=O)CCCCCCC(=O)N/N=C/COCc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A12 compound treatment 0.5 0.54539 0.8069 0.476 0.5681 0.8155 0.524 0.56045 1.1175 1.5819 0.9877 3213078 Ald1-H_000012 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/COCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A13 mock treatment 0.5 0.54539 0.8069 0.182 0.2741 0.3935 0.313 0.34945 0.6968 1.0953 0.9638 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A14 mock treatment 0.222 0.26739 0.3956 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 0.2207 0.5474 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A15 compound treatment -0.435 -0.38961 -0.5765 -0.318 -0.2259 -0.3243 -0.263 -0.22655 -0.4517 -0.7808 -0.9749 3213080 Ald1-H_000013 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A16 compound treatment 0.25 0.29539 0.437 0.667 0.7591 1.0897 -0.025 0.011445 0.0228 0.8946 0.7619 3213082 Ald1-H_000014 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A17 compound treatment 0.217 0.26239 0.3882 -0.12 -0.027896 -0.04 -0.174 -0.13755 -0.2743 0.0427 0.0894 3213084 Ald1-H_000015 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A18 compound treatment 1.0 1.0454 1.5467 0.438 0.5301 0.7609 0.467 0.50345 1.0038 1.9119 0.9585 3213086 Ald1-H_000016 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A19 compound treatment 0.1 0.14539 0.2151 -0.125 -0.032896 -0.0472 0.067 0.10345 0.2063 0.216 0.7159 3213088 Ald1-H_000017 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(Br)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A20 compound treatment -0.036 0.0093863 0.0139 0.138 0.2301 0.3303 -0.205 -0.16855 -0.3361 0.0047 0.0099 3213090 Ald1-H_000018 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccc(Br)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A21 compound treatment -0.25 -0.20461 -0.3027 -0.389 -0.2969 -0.4262 -0.267 -0.23055 -0.4597 -0.6863 -0.9858 3213092 Ald1-H_000019 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A22 compound treatment 0.3 0.34539 0.511 0.421 0.5131 0.7365 0.438 0.47445 0.946 1.2664 0.9717 3213094 Ald1-H_000020 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(Br)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A23 compound treatment -0.4 -0.35461 -0.5247 0.1 0.1921 0.2758 -0.421 -0.38455 -0.7668 -0.5864 -0.6051 3213096 Ald1-H_000021 ONC(=O)CCCCCCC(=O)N/N=C/C(=C/c1ccccc1)/Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 A24 compound treatment 0.694 0.73939 1.094 0.7 0.7921 1.137 0.65 0.68645 1.3687 2.0783 0.995 3213098 Ald1-H_000022 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C(=C/c2ccccc2)/Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B01 compound treatment 0.25 0.29539 0.437 0.263 0.3551 0.5097 0.235 0.27145 0.5412 0.8591 0.9962 3213100 Ald1-H_000023 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2c(O)ccc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B02 compound treatment -0.182 -0.13661 -0.2021 -0.167 -0.074896 -0.1075 0.0 0.036445 0.0727 -0.1368 -0.5696 3213102 Ald1-H_000024 ONC(=O)CCCCCCC(=O)N/N=C/c1c(O)ccc2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B03 compound treatment -0.286 -0.24061 -0.356 -0.105 -0.012896 -0.0185 -0.125 -0.088555 -0.1766 -0.3182 -0.7998 3213104 Ald1-H_000025 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(O)c3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B04 compound treatment -0.652 -0.60661 -0.8975 -0.389 -0.2969 -0.4262 -0.214 -0.17755 -0.354 -0.9686 -0.9184 3213106 Ald1-H_000026 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B05 compound treatment -0.043 0.0023863 0.0035 0.263 0.3551 0.5097 0.235 0.27145 0.5412 0.6088 0.8189 3213108 Ald1-H_000027 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc([N+](=O)[O-])c(O)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B06 compound treatment 0.524 0.56939 0.8424 0.313 0.4051 0.5815 0.286 0.32245 0.6429 1.1933 0.9872 3213110 Ald1-H_000028 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B07 compound treatment 0.81 0.85539 1.2656 0.733 0.8251 1.1844 0.467 0.50345 1.0038 1.9941 0.9955 3213112 Ald1-H_000029 Oc1ccc([N+](=O)[O-])c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B08 compound treatment 0.273 0.31839 0.4711 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.5361 0.8751 3213114 Ald1-H_000030 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B09 compound treatment -0.15 -0.10461 -0.1548 -0.333 -0.2409 -0.3458 -0.067 -0.030555 -0.0609 -0.3242 -0.8448 3213116 Ald1-H_000031 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)n3ccnc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B10 compound treatment 1.048 1.0934 1.5813 0.474 0.5661 0.8126 0.813 0.84945 1.6937 2.36 0.9611 3213118 Ald1-H_000032 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B11 compound treatment -0.929 -0.88361 -1.3074 -0.714 -0.6219 -0.8927 -0.333 -0.29655 -0.5913 -1.6116 -0.9537 3213120 Ald1-H_000033 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2c[nH]c3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B12 compound treatment -0.816 -0.77061 -1.1402 -0.5 -0.4079 -0.5855 -0.2 -0.16355 -0.3261 -1.1846 -0.8957 3213122 Ald1-H_000034 ONC(=O)CCCCCCC(=O)N/N=C/c1c[nH]c2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B13 mock treatment 0.056 0.10139 0.15 0.118 0.2101 0.3016 0.125 0.16145 0.3219 0.4466 0.9585 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B14 mock treatment -0.238 -0.19261 -0.285 -0.056 0.036104 0.0518 -0.333 -0.29655 -0.5913 -0.476 -0.7229 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B15 compound treatment 0.333 0.37839 0.5598 0.158 0.2501 0.359 0.125 0.16145 0.3219 0.7164 0.9695 3213124 Ald1-H_000035 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(I)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B16 compound treatment -0.045 3.8632E-4 6.0E-4 -0.056 0.036104 0.0518 0.143 0.17945 0.3578 0.2368 0.6551 3213126 Ald1-H_000036 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(I)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B17 compound treatment 0.13 0.17539 0.2595 0.278 0.3701 0.5313 0.25 0.28645 0.5711 0.7863 0.9565 3213128 Ald1-H_000037 C/C=C(/C)\C=N\NC(=O)CCCCCCC(=O)Nc1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B18 compound treatment 0.429 0.47439 0.7019 0.188 0.2801 0.4021 0.286 0.32245 0.6429 1.0086 0.9761 3213130 Ald1-H_000038 C/C=C(/C)\C=N\NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B19 compound treatment 0.25 0.29539 0.437 0.333 0.4251 0.6102 0.267 0.30345 0.605 0.954 0.9895 3213132 Ald1-H_000039 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B20 compound treatment -0.045 3.8632E-4 6.0E-4 0.176 0.2681 0.3849 0.313 0.34945 0.6968 0.6248 0.7849 3213134 Ald1-H_000040 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B21 compound treatment 0.053 0.098386 0.1456 0.059 0.1511 0.2169 -0.062 -0.025555 -0.051 0.1799 0.6758 3213136 Ald1-H_000041 Cc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B22 compound treatment 0.045 0.090386 0.1337 0.167 0.2591 0.3719 0.313 0.34945 0.6968 0.6942 0.8666 3213138 Ald1-H_000042 Cc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B23 compound treatment -0.889 -0.84361 -1.2482 -0.952 -0.8599 -1.2343 -0.833 -0.79655 -1.5883 -2.3503 -0.9928 3213140 Ald1-H_000043 Cc1[nH]cnc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 B24 compound treatment -0.776 -0.73061 -1.081 -0.815 -0.7229 -1.0377 -0.522 -0.48555 -0.9681 -1.7822 -0.999 3213142 Ald1-H_000044 Cc1[nH]cnc1/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C01 compound treatment 1.522 1.5674 1.8577 0.833 0.9251 1.3279 1.063 1.0994 2.1279 3.0678 0.9829 3213144 Ald1-H_000045 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C02 compound treatment 1.45 1.4954 1.822 1.235 1.3271 1.7127 1.067 1.1034 2.1317 3.2715 0.9956 3213146 Ald1-H_000046 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(Br)o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C03 compound treatment -0.727 -0.68161 -1.0085 -0.389 -0.2969 -0.4262 -0.25 -0.21355 -0.4258 -1.0741 -0.9144 3213148 Ald1-H_000047 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C04 compound treatment 0.095 0.14039 0.2077 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2382 0.9279 3213150 Ald1-H_000048 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(Br)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C05 compound treatment -0.5 -0.45461 -0.6726 -0.294 -0.2019 -0.2898 -0.143 -0.10655 -0.2125 -0.6783 -0.8895 3213152 Ald1-H_000049 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C06 compound treatment -0.182 -0.13661 -0.2021 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0016 0.0063 3213154 Ald1-H_000050 Oc1ccc(Br)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C07 compound treatment -0.136 -0.090614 -0.1341 -0.333 -0.2409 -0.3458 -0.25 -0.21355 -0.4258 -0.5229 -0.926 3213156 Ald1-H_000051 COc1cc(Br)cc(/C=N/NC(=O)CCCCCCC(=O)NO)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C08 compound treatment 0.136 0.18139 0.2684 0.118 0.2101 0.3016 0.313 0.34945 0.6968 0.7313 0.9082 3213158 Ald1-H_000052 COc1cc(Br)cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C09 compound treatment -0.391 -0.34561 -0.5114 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 -0.2747 -0.5306 3213160 Ald1-H_000053 COc1ccc(Br)c(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C10 compound treatment 0.609 0.65439 0.9682 0.143 0.2351 0.3375 0.389 0.42545 0.8483 1.2436 0.9345 3213162 Ald1-H_000054 COc1ccc(Br)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C11 mock treatment -0.037 0.0083863 0.0124 0.3 0.3921 0.5628 0.25 0.28645 0.5711 0.6619 0.8253 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C12 mock treatment -0.278 -0.23261 -0.3442 0.0 0.092104 0.1322 -0.095 -0.058555 -0.1168 -0.1898 -0.4907 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C13 compound treatment 0.542 0.58739 0.8691 0.412 0.5041 0.7236 0.176 0.21245 0.4236 1.1641 0.964 3213164 Ald1-H_000055 COc1ccc(Br)cc1/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C14 compound treatment 0.2 0.24539 0.3631 0.625 0.7171 1.0294 0.4 0.43645 0.8702 1.3063 0.9358 3213166 Ald1-H_000056 COc1ccc(Br)cc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C15 mock treatment 0.286 0.33139 0.4903 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.3525 0.7079 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C16 mock treatment -0.304 -0.25861 -0.3826 0.056 0.1481 0.2126 -0.267 -0.23055 -0.4597 -0.3636 -0.5728 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C17 compound treatment 0.318 0.36339 0.5376 0.045 0.1371 0.1968 -0.214 -0.17755 -0.354 0.2196 0.3263 3213168 Ald1-H_000057 ONC(=O)CCCCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C18 compound treatment 0.318 0.36339 0.5376 0.5 0.5921 0.8499 0.375 0.41145 0.8204 1.2748 0.9822 3213170 Ald1-H_000058 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc3OCOc3cc2Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C19 compound treatment 0.0 0.045386 0.0672 -0.133 -0.040896 -0.0587 -0.062 -0.025555 -0.051 -0.0245 -0.2389 3213172 Ald1-H_000059 ONC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C20 compound treatment 0.333 0.37839 0.5598 0.235 0.3271 0.4695 0.25 0.28645 0.5711 0.9241 0.9964 3213174 Ald1-H_000060 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccnc2Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C21 compound treatment 0.36 0.40539 0.5998 0.0 0.092104 0.1322 0.059 0.095445 0.1903 0.5325 0.8281 3213176 Ald1-H_000061 ONC(=O)CCCCCCC(=O)N/N=C/c1ccncc1Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C22 compound treatment 0.217 0.26239 0.3882 0.15 0.2421 0.3475 0.444 0.48045 0.958 0.9779 0.8967 3213178 Ald1-H_000062 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccncc2Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C23 compound treatment -0.519 -0.47361 -0.7007 -0.571 -0.4789 -0.6874 -0.45 -0.41355 -0.8246 -1.2775 -0.9965 3213180 Ald1-H_000063 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 C24 compound treatment -0.171 -0.12561 -0.1859 0.238 0.3301 0.4739 0.056 0.092445 0.1843 0.2727 0.5037 3213182 Ald1-H_000064 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)ccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D01 compound treatment 0.333 0.37839 0.5598 0.833 0.9251 1.3279 0.595 0.63145 1.259 1.8168 0.9494 3213184 Ald1-H_000065 Cc1ccsc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D02 compound treatment -0.423 -0.37761 -0.5587 -0.412 -0.3199 -0.4592 -0.118 -0.081555 -0.1626 -0.6816 -0.9195 3213186 Ald1-H_000066 Cc1ccsc1/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D03 compound treatment 1.314 1.3594 1.7492 1.263 1.3551 1.7281 1.294 1.3304 2.3263 3.3507 0.9899 3213188 Ald1-H_000067 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCCC(=O)Nc3ccccc3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D04 compound treatment 2.231 2.2764 2.1313 1.833 1.9251 1.9816 1.0 1.0364 2.0666 3.5677 0.9996 3213190 Ald1-H_000068 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D05 compound treatment 0.542 0.58739 0.8691 0.6 0.6921 0.9935 0.412 0.44845 0.8942 1.5916 0.9983 3213192 Ald1-H_000069 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D06 compound treatment -0.467 -0.42161 -0.6238 -0.55 -0.4579 -0.6573 -0.524 -0.48755 -0.9721 -1.3009 -0.9789 3213194 Ald1-H_000070 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D07 compound treatment -0.154 -0.10861 -0.1607 0.05 0.1421 0.204 -0.1 -0.063555 -0.1267 -0.0482 -0.1667 3213196 Ald1-H_000071 COc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(cc1OC)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D08 compound treatment -1.471 -1.4256 -2.1093 -0.6 -0.5079 -0.7291 -0.476 -0.43955 -0.8764 -2.1447 -0.8945 3213198 Ald1-H_000072 COc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)c(cc1OC)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D09 compound treatment -0.185 -0.13961 -0.2066 0.16 0.2521 0.3619 -0.095 -0.058555 -0.1168 0.0223 0.0515 3213200 Ald1-H_000073 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3ccccc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D10 compound treatment 0.273 0.31839 0.4711 0.0 0.092104 0.1322 0.263 0.29945 0.5971 0.693 0.8978 3213202 Ald1-H_000074 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D11 mock treatment -0.537 -0.49161 -0.7274 -0.314 -0.2219 -0.3185 -0.312 -0.27555 -0.5494 -0.9211 -0.9539 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D12 mock treatment -0.4 -0.35461 -0.5247 0.8 0.8921 1.2806 1.0 1.0364 2.0666 1.6296 0.6552 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D13 compound treatment 0.571 0.61639 0.912 0.941 1.0331 1.483 0.556 0.59245 1.1813 2.0647 0.9814 3213204 Ald1-H_000075 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(s2)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D14 compound treatment -0.667 -0.62161 -0.9197 -0.278 -0.1859 -0.2668 -0.471 -0.43455 -0.8665 -1.1853 -0.9178 3213206 Ald1-H_000076 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(s1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D15 mock treatment -0.379 -0.33361 -0.4936 -0.25 -0.1579 -0.2267 -0.167 -0.13055 -0.2603 -0.5661 -0.9399 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D16 mock treatment 0.148 0.19339 0.2861 0.368 0.4601 0.6605 0.235 0.27145 0.5412 0.859 0.9538 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D17 compound treatment 0.68 0.72539 1.0732 0.632 0.7241 1.0394 0.294 0.33045 0.6589 1.6002 0.9799 3213208 Ald1-H_000077 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2c(F)c(F)c(F)c(F)c2F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D18 compound treatment 0.214 0.25939 0.3838 -0.143 -0.050896 -0.0731 0.05 0.086445 0.1724 0.2789 0.6532 3213210 Ald1-H_000078 ONC(=O)CCCCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D19 compound treatment -0.333 -0.28761 -0.4255 -0.1 -0.0078959 -0.0113 0.053 0.089445 0.1783 -0.1493 -0.3234 3213212 Ald1-H_000079 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/CCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D20 compound treatment 2.438 2.4834 2.1919 2.048 2.1401 2.0548 2.333 2.3694 2.9026 4.1277 0.9881 3213214 Ald1-H_000080 ONC(=O)CCCCCCC(=O)N/N=C/CCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D21 compound treatment 0.791 0.83639 1.2375 1.08 1.1721 1.6204 1.182 1.2184 2.2349 2.9403 0.9719 3213216 Ald1-H_000081 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D22 compound treatment 2.667 2.7124 2.2518 2.333 2.4251 2.1388 2.238 2.2744 2.8639 4.1884 0.9914 3213218 Ald1-H_000082 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D23 compound treatment -0.319 -0.27361 -0.4048 -0.243 -0.1509 -0.2166 -0.213 -0.17655 -0.352 -0.562 -0.9714 3213220 Ald1-H_000083 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccc(Oc3ccccc3)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 D24 compound treatment -0.986 -0.94061 -1.3917 -0.517 -0.4249 -0.6099 -0.553 -0.51655 -1.03 -1.7503 -0.9535 3213222 Ald1-H_000084 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E01 mock treatment 0.278 0.32339 0.4785 0.176 0.2681 0.3849 0.25 0.28645 0.5711 0.8282 0.9876 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E02 mock treatment 0.105 0.15039 0.2225 -0.118 -0.025896 -0.0372 -0.067 -0.030555 -0.0609 0.0718 0.3074 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E03 compound treatment -0.2 -0.15461 -0.2288 -0.222 -0.1299 -0.1865 -0.187 -0.15055 -0.3002 -0.413 -0.9812 3213224 Ald1-H_000085 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)s1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E04 compound treatment 0.158 0.20339 0.3009 0.467 0.5591 0.8026 -0.026 0.010445 0.0208 0.6491 0.7571 3213226 Ald1-H_000086 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(Br)s2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E05 compound treatment -0.143 -0.097614 -0.1444 -0.375 -0.2829 -0.4061 -0.267 -0.23055 -0.4597 -0.5832 -0.9256 3213228 Ald1-H_000087 COc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)c(Br)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E06 compound treatment 0.282 0.32739 0.4844 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3979 0.7844 3213230 Ald1-H_000088 COc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(Br)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E07 compound treatment -0.4 -0.35461 -0.5247 -0.235 -0.1429 -0.2051 -0.267 -0.23055 -0.4597 -0.6868 -0.9445 3213232 Ald1-H_000089 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E08 compound treatment 0.476 0.52139 0.7714 0.5 0.5921 0.8499 0.375 0.41145 0.8204 1.4097 0.9992 3213234 Ald1-H_000090 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E09 mock treatment 0.2 0.24539 0.3631 -0.333 -0.2409 -0.3458 -0.133 -0.096555 -0.1925 -0.1012 -0.1884 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E10 mock treatment 0.048 0.093386 0.1382 0.3 0.3921 0.5628 0.0 0.036445 0.0727 0.4467 0.7647 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E11 compound treatment 0.0 0.045386 0.0672 0.25 0.3421 0.4911 0.0 0.036445 0.0727 0.3642 0.7271 3213236 Ald1-H_000091 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E12 compound treatment 0.357 0.40239 0.5954 0.429 0.5211 0.748 0.409 0.44545 0.8882 1.2884 0.9873 3213238 Ald1-H_000092 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E13 compound treatment 0.556 0.60139 0.8898 0.294 0.3861 0.5542 0.125 0.16145 0.3219 1.0196 0.9298 3213240 Ald1-H_000093 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E14 compound treatment 0.278 0.32339 0.4785 0.294 0.3861 0.5542 0.375 0.41145 0.8204 1.0699 0.973 3213242 Ald1-H_000094 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E15 compound treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.3591 0.8821 3213244 Ald1-H_000095 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E16 compound treatment 0.684 0.72939 1.0792 1.133 1.2251 1.6533 0.04 0.076445 0.1524 1.6656 0.8411 3213246 Ald1-H_000096 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E17 mock treatment 0.476 0.52139 0.7714 0.235 0.3271 0.4695 0.063 0.099445 0.1983 0.8309 0.8987 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E18 mock treatment 0.036 0.081386 0.1204 -0.562 -0.4699 -0.6745 -0.267 -0.23055 -0.4597 -0.5853 -0.7094 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E19 compound treatment -0.227 -0.18161 -0.2687 -0.278 -0.1859 -0.2668 -0.187 -0.15055 -0.3002 -0.4825 -0.9985 3213248 Ald1-H_000097 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E20 compound treatment 0.042 0.087386 0.1293 0.15 0.2421 0.3475 0.176 0.21245 0.4236 0.5199 0.9234 3213250 Ald1-H_000098 OC(=O)c1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E21 compound treatment -0.476 -0.43061 -0.6371 -0.667 -0.5749 -0.8252 -0.467 -0.43055 -0.8585 -1.3399 -0.9922 3213252 Ald1-H_000099 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E22 compound treatment 0.333 0.37839 0.5598 0.211 0.3031 0.4351 0.176 0.21245 0.4236 0.819 0.9916 3213254 Ald1-H_000100 OC(=O)c1ccccc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E23 compound treatment -0.304 -0.25861 -0.3826 -0.25 -0.1579 -0.2267 -0.211 -0.17455 -0.348 -0.5527 -0.9787 3213256 Ald1-H_000101 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 E24 compound treatment -0.1 -0.054614 -0.0808 -0.3 -0.2079 -0.2984 -0.333 -0.29655 -0.5913 -0.5603 -0.8398 3213258 Ald1-H_000102 OC(=O)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F01 mock treatment 0.278 0.32339 0.4785 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3945 0.7864 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F02 mock treatment -0.286 -0.24061 -0.356 -0.278 -0.1859 -0.2668 0.0 0.036445 0.0727 -0.3176 -0.7046 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F03 compound treatment 0.143 0.18839 0.2787 0.526 0.6181 0.8873 0.235 0.27145 0.5412 0.9857 0.916 3213260 Ald1-H_000103 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cn(c3ccccc23)S(=O)(=O)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F04 compound treatment 0.095 0.14039 0.2077 -0.158 -0.065896 -0.0946 -0.071 -0.034555 -0.0689 0.0255 0.1071 3213262 Ald1-H_000104 ONC(=O)CCCCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F05 compound treatment -0.136 -0.090614 -0.1341 0.059 0.1511 0.2169 -0.067 -0.030555 -0.0609 0.0127 0.0483 3213264 Ald1-H_000105 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F06 compound treatment 0.333 0.37839 0.5598 -0.187 -0.094896 -0.1362 0.133 0.16945 0.3379 0.4396 0.6582 3213266 Ald1-H_000106 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F07 compound treatment -0.368 -0.32261 -0.4773 -0.133 -0.040896 -0.0587 -0.2 -0.16355 -0.3261 -0.4978 -0.8566 3213268 Ald1-H_000107 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccnc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F08 compound treatment 0.95 0.99539 1.4727 0.412 0.5041 0.7236 0.533 0.56945 1.1354 1.9236 0.964 3213270 Ald1-H_000108 ONC(=O)CCCCCCC(=O)N/N=C/c1cccnc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F09 mock treatment -0.19 -0.14461 -0.214 -0.437 -0.3449 -0.4951 -0.187 -0.15055 -0.3002 -0.5827 -0.944 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F10 mock treatment -0.19 -0.14461 -0.214 -0.111 -0.018896 -0.0271 0.688 0.72445 1.4445 0.6948 0.4757 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F11 compound treatment -0.63 -0.58461 -0.865 -0.35 -0.2579 -0.3702 0.056 0.092445 0.1843 -0.6067 -0.6328 3213272 Ald1-H_000109 Cc1ncc(CO)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F12 compound treatment 0.298 0.34339 0.5081 0.565 0.6571 0.9432 0.19 0.22645 0.4515 1.0986 0.9449 3213274 Ald1-H_000110 Cc1ncc(CO)c(/C=N/NC(=O)CCCCCCC(=O)NO)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F13 compound treatment -0.45 -0.40461 -0.5986 0.158 0.2501 0.359 0.667 0.70345 1.4026 0.6714 0.4286 3213276 Ald1-H_000111 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F14 compound treatment 0.625 0.67039 0.9919 3.647 3.7391 2.4052 4.563 4.5994 3.4645 3.9615 0.9144 3213278 Ald1-H_000112 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F15 compound treatment 1.476 1.5214 1.8351 1.684 1.7761 1.9247 1.25 1.2864 2.2914 3.4937 0.9952 3213280 Ald1-H_000113 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)N3CCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F16 compound treatment 2.273 2.3184 2.1442 1.75 1.8421 1.9506 1.857 1.8934 2.6856 3.9146 0.9907 3213282 Ald1-H_000114 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F17 mock treatment 0.333 0.37839 0.5598 0.118 0.2101 0.3016 0.143 0.17945 0.3578 0.7039 0.9647 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F18 mock treatment 0.3 0.34539 0.511 0.0 0.092104 0.1322 -0.25 -0.21355 -0.4258 0.1255 0.1851 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F19 compound treatment 0.1 0.14539 0.2151 0.133 0.2251 0.3231 0.133 0.16945 0.3379 0.5058 0.9829 3213284 Ald1-H_000115 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F20 compound treatment -0.35 -0.30461 -0.4507 -0.235 -0.1429 -0.2051 -0.2 -0.16355 -0.3261 -0.5669 -0.9561 3213286 Ald1-H_000116 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F21 compound treatment 0.5 0.54539 0.8069 0.529 0.6211 0.8916 0.467 0.50345 1.0038 1.5602 0.996 3213288 Ald1-H_000117 CCCCCCC/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F22 compound treatment -0.55 -0.50461 -0.7466 0.5 0.5921 0.8499 0.438 0.47445 0.946 0.6058 0.4108 3213290 Ald1-H_000118 CCCCCCC/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F23 compound treatment -0.5 -0.45461 -0.6726 -0.2 -0.1079 -0.1549 -0.111 -0.074555 -0.1487 -0.5636 -0.7982 3213292 Ald1-H_000119 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2nccs2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 F24 compound treatment -0.509 -0.46361 -0.6859 -0.579 -0.4869 -0.6989 -0.182 -0.14555 -0.2902 -0.9671 -0.9469 3213294 Ald1-H_000120 ONC(=O)CCCCCCC(=O)N/N=C/c1nccs1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G01 compound treatment -0.609 -0.56361 -0.8339 0.059 0.1511 0.2169 -0.059 -0.022555 -0.045 -0.3822 -0.443 3213296 Ald1-H_000121 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G02 compound treatment 0.789 0.83439 1.2345 0.733 0.8251 1.1844 0.533 0.56945 1.1354 2.0521 0.9994 3213298 Ald1-H_000122 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G03 mock treatment 0.095 0.14039 0.2077 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.3642 0.9997 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G04 mock treatment -0.24 -0.19461 -0.2879 0.0 0.092104 0.1322 -0.25 -0.21355 -0.4258 -0.3358 -0.6326 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G05 compound treatment 0.545 0.59039 0.8735 -0.095 -0.0028959 -0.0042 0.071 0.10745 0.2142 0.6256 0.6956 3213300 Ald1-H_000123 ONC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G06 compound treatment 0.08 0.12539 0.1855 0.111 0.2031 0.2915 0.353 0.38945 0.7765 0.7238 0.8515 3213302 Ald1-H_000124 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccnc2Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G07 compound treatment -0.182 -0.13661 -0.2021 -0.067 0.025104 0.036 -0.25 -0.21355 -0.4258 -0.3417 -0.7229 3213304 Ald1-H_000125 ONC(=O)CCCCCCC(=O)N/N=C/C=C/c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G08 compound treatment 0.286 0.33139 0.4903 0.706 0.7981 1.1456 0.563 0.59945 1.1952 1.6346 0.9467 3213306 Ald1-H_000126 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C=C/c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G09 compound treatment 2.92 2.9654 2.3107 3.105 3.1971 2.3135 1.778 1.8144 2.6431 4.1958 0.9979 3213308 Ald1-H_000127 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G10 compound treatment 2.083 2.1284 2.0836 2.6 2.6921 2.2067 2.222 2.2584 2.8572 4.1265 0.99 3213310 Ald1-H_000128 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G11 compound treatment 2.133 2.1784 2.1002 2.182 2.2741 2.0959 1.0 1.0364 2.0666 3.6158 1.0 3213312 Ald1-H_000129 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G12 compound treatment 1.258 1.3034 1.7168 2.15 2.2421 2.0864 3.0 3.0364 3.128 4.0018 0.9681 3213313 Ald1-H_000130 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G13 compound treatment -0.273 -0.22761 -0.3368 0.059 0.1511 0.2169 -0.353 -0.31655 -0.6312 -0.4336 -0.58 3213314 Ald1-H_000131 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(C#N)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G14 compound treatment 0.2 0.24539 0.3631 0.5 0.5921 0.8499 0.467 0.50345 1.0038 1.2799 0.938 3213316 Ald1-H_000132 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(C#N)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G15 compound treatment 0.524 0.56939 0.8424 0.882 0.9741 1.3983 0.357 0.39345 0.7845 1.7466 0.9644 3213318 Ald1-H_000133 ONC(=O)CCCCCCC(=O)N/N=C/C1CCCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G16 compound treatment -0.125 -0.079614 -0.1178 0.235 0.3271 0.4695 0.063 0.099445 0.1983 0.3176 0.607 3213320 Ald1-H_000134 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C2CCCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G17 compound treatment 0.0 0.045386 0.0672 -0.125 -0.032896 -0.0472 -0.071 -0.034555 -0.0689 -0.0283 -0.2638 3213322 Ald1-H_000135 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G18 compound treatment 0.0 0.045386 0.0672 0.125 0.2171 0.3116 0.188 0.22445 0.4475 0.4771 0.8683 3213324 Ald1-H_000136 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G19 mock treatment -0.12 -0.074614 -0.1104 -0.062 0.030104 0.0432 -0.25 -0.21355 -0.4258 -0.2846 -0.6439 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G20 mock treatment 0.0 0.045386 0.0672 -0.235 -0.1429 -0.2051 -0.062 -0.025555 -0.051 -0.1091 -0.4918 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G21 compound treatment 0.577 0.62239 0.9209 0.632 0.7241 1.0394 0.526 0.56245 1.1215 1.7792 0.9968 3213326 Ald1-H_000137 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G22 compound treatment 0.731 0.77639 1.1487 1.0 1.0921 1.5677 0.842 0.87845 1.7515 2.5795 0.986 3213328 Ald1-H_000138 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)cc(Br)c2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G23 compound treatment 1.028 1.0734 1.5671 1.154 1.2461 1.6659 0.027 0.063445 0.1265 1.9396 0.8468 3213330 Ald1-H_000139 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 G24 compound treatment 2.909 2.9544 2.3083 2.65 2.7421 2.2184 1.944 1.9804 2.7299 4.1896 0.9958 3213332 Ald1-H_000140 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H01 compound treatment 0.273 0.31839 0.4711 0.294 0.3861 0.5542 0.471 0.50745 1.0118 1.1761 0.9438 3213334 Ald1-H_000141 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccs2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H02 compound treatment -0.143 -0.097614 -0.1444 0.0 0.092104 0.1322 -0.056 -0.019555 -0.039 -0.0296 -0.1481 3213336 Ald1-H_000142 ONC(=O)CCCCCCC(=O)N/N=C/c1cccs1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H03 mock treatment 0.0 0.045386 0.0672 -0.182 -0.089896 -0.129 -0.167 -0.13055 -0.2603 -0.186 -0.6238 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H04 mock treatment 0.077 0.12239 0.1811 0.25 0.3421 0.4911 0.125 0.16145 0.3219 0.5739 0.934 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H05 compound treatment 0.269 0.31439 0.4652 0.211 0.3031 0.4351 0.0 0.036445 0.0727 0.5617 0.8762 3213338 Ald1-H_000143 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H06 compound treatment -0.556 -0.51061 -0.7555 -0.5 -0.4079 -0.5855 -0.45 -0.41355 -0.8246 -1.2503 -0.9905 3213340 Ald1-H_000144 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H07 compound treatment -0.333 -0.28761 -0.4255 -0.368 -0.2759 -0.396 -0.316 -0.27955 -0.5574 -0.7962 -0.9886 3213342 Ald1-H_000145 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H08 compound treatment -0.406 -0.36061 -0.5335 -0.45 -0.3579 -0.5137 -0.238 -0.20155 -0.4019 -0.8367 -0.9929 3213344 Ald1-H_000146 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H09 compound treatment -0.936 -0.89061 -1.3177 -1.37 -1.2779 -1.8344 -0.913 -0.87655 -1.7478 -2.8289 -0.9906 3213346 Ald1-H_000147 Oc1cc(O)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H10 compound treatment -1.172 -1.1266 -1.6669 -1.516 -1.4239 -2.0439 -0.783 -0.74655 -1.4886 -3.0019 -0.9912 3213348 Ald1-H_000148 ONC(=O)CCCCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H11 compound treatment 0.432 0.47739 0.7063 1.259 1.3511 1.7259 -0.917 -0.88055 -1.7557 0.3906 0.1525 3213350 Ald1-H_000149 COc1cc(OC)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H12 compound treatment 0.744 0.78939 1.1679 -0.581 -0.4889 -0.7018 0.116 0.15245 0.304 0.4446 0.3185 3213352 Ald1-H_000150 COc1cc(OC)c(/C=N/NC(=O)CCCCCCC(=O)NO)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H13 compound treatment 0.808 0.85339 1.2626 1.118 1.2101 1.6441 0.706 0.74245 1.4804 2.5329 0.9943 3213354 Ald1-H_000151 COc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H14 compound treatment 0.179 0.22439 0.332 -0.059 0.033104 0.0475 0.059 0.095445 0.1903 0.329 0.8532 3213356 Ald1-H_000152 COc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)cc(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H15 compound treatment 0.774 0.81939 1.2123 0.783 0.8751 1.2562 0.684 0.72045 1.4365 2.2546 0.9972 3213358 Ald1-H_000153 CC(C)(C)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H16 compound treatment 1.077 1.1224 1.6015 0.789 0.8811 1.2648 0.563 0.59945 1.1952 2.3449 0.9915 3213360 Ald1-H_000154 CC(C)(C)/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H17 compound treatment 0.714 0.75939 1.1236 1.0 1.0921 1.5677 0.778 0.81445 1.6239 2.4913 0.9881 3213362 Ald1-H_000155 CC1=C(C/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)C(C)(C)CCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H18 compound treatment -0.37 -0.32461 -0.4803 -0.1 -0.0078959 -0.0113 0.3 0.33645 0.6708 0.1035 0.1254 3213364 Ald1-H_000156 CC1=C(C/C=N/NC(=O)CCCCCCC(=O)NO)C(C)(C)CCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H19 mock treatment -0.5 -0.45461 -0.6726 -0.5 -0.4079 -0.5855 -0.571 -0.53455 -1.0658 -1.3418 -0.9655 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H20 mock treatment 0.297 0.34239 0.5066 0.538 0.6301 0.9045 0.087 0.12345 0.2461 0.9568 0.898 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H21 compound treatment 0.127 0.17239 0.2551 -0.3 -0.2079 -0.2984 -0.292 -0.25555 -0.5096 -0.3192 -0.4963 3213366 Ald1-H_000157 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H22 compound treatment -1.03 -0.98461 -1.4568 -1.0 -0.9079 -1.3032 -0.364 -0.32755 -0.6531 -1.9706 -0.9562 3213368 Ald1-H_000158 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H23 compound treatment -0.532 -0.48661 -0.72 -0.902 -0.8099 -1.1626 -0.548 -0.51155 -1.02 -1.6758 -0.9823 3213370 Ald1-H_000159 NC(=O)COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 H24 compound treatment -0.493 -0.44761 -0.6623 -0.564 -0.4719 -0.6774 -0.8 -0.76355 -1.5225 -1.6524 -0.9215 3213372 Ald1-H_000160 NC(=O)COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I01 compound treatment -0.167 -0.12161 -0.1799 -0.333 -0.2409 -0.3458 0.067 0.10345 0.2063 -0.1844 -0.4182 3213374 Ald1-H_000161 COc1cc(Cl)c(/C=N/NC(=O)CCCCCCC(=O)NO)c(Cl)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I02 compound treatment 0.158 0.20339 0.3009 0.118 0.2101 0.3016 0.333 0.36945 0.7366 0.7732 0.9086 3213376 Ald1-H_000162 COc1cc(Cl)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(Cl)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I03 compound treatment -0.3 -0.25461 -0.3767 0.056 0.1481 0.2126 0.063 0.099445 0.1983 0.0197 0.0415 3213378 Ald1-H_000163 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I04 compound treatment 0.55 0.59539 0.8809 0.688 0.7801 1.1198 0.2 0.23645 0.4714 1.4273 0.9511 3213380 Ald1-H_000164 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I05 mock treatment 0.318 0.36339 0.5376 0.118 0.2101 0.3016 0.063 0.099445 0.1983 0.599 0.925 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I06 mock treatment 0.167 0.21239 0.3142 -0.125 -0.032896 -0.0472 -0.2 -0.16355 -0.3261 -0.0341 -0.0749 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I07 compound treatment 0.435 0.48039 0.7108 0.056 0.1481 0.2126 0.267 0.30345 0.605 0.8824 0.9218 3213382 Ald1-H_000165 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I08 compound treatment 2.783 2.8284 2.2797 3.381 3.4731 2.3627 3.167 3.2034 3.1744 4.513 0.9882 3213384 Ald1-H_000166 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I09 compound treatment 0.65 0.69539 1.0289 0.278 0.3701 0.5313 0.267 0.30345 0.605 1.2501 0.9568 3213386 Ald1-H_000167 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I10 compound treatment 0.05 0.095386 0.1411 0.056 0.1481 0.2126 0.176 0.21245 0.4236 0.4488 0.9075 3213388 Ald1-H_000168 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I11 compound treatment -0.273 -0.22761 -0.3368 -0.2 -0.1079 -0.1549 -0.316 -0.27955 -0.5574 -0.6057 -0.9048 3213390 Ald1-H_000169 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2OCCc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I12 compound treatment -0.171 -0.12561 -0.1859 0.05 0.1421 0.204 0.05 0.086445 0.1724 0.11 0.338 3213392 Ald1-H_000170 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3OCCc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I13 compound treatment -0.556 -0.51061 -0.7555 -0.474 -0.3819 -0.5482 -0.2 -0.16355 -0.3261 -0.941 -0.9517 3213394 Ald1-H_000171 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I14 compound treatment -0.526 -0.48061 -0.7111 -0.294 -0.2019 -0.2898 -0.133 -0.096555 -0.1925 -0.689 -0.8704 3213396 Ald1-H_000172 Oc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I15 compound treatment -0.545 -0.49961 -0.7392 -0.579 -0.4869 -0.6989 -0.5 -0.46355 -0.9243 -1.3639 -0.9923 3213398 Ald1-H_000173 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I16 compound treatment -0.4 -0.35461 -0.5247 -0.062 0.030104 0.0432 -0.214 -0.17755 -0.354 -0.4824 -0.7603 3213400 Ald1-H_000174 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I17 compound treatment -0.481 -0.43561 -0.6445 -0.5 -0.4079 -0.5855 -0.462 -0.42555 -0.8485 -1.2 -0.987 3213402 Ald1-H_000175 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I18 compound treatment 1.0 1.0454 1.5467 -0.125 -0.032896 -0.0472 0.067 0.10345 0.2063 0.9848 0.6308 3213404 Ald1-H_000176 Oc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I19 compound treatment -0.44 -0.39461 -0.5839 -0.556 -0.4639 -0.6659 -0.375 -0.33855 -0.675 -1.1113 -0.998 3213406 Ald1-H_000177 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I20 compound treatment -0.364 -0.31861 -0.4714 -0.211 -0.1189 -0.1707 0.0 0.036445 0.0727 -0.3287 -0.6489 3213408 Ald1-H_000178 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I21 mock treatment 0.1 0.14539 0.2151 -0.118 -0.025896 -0.0372 0.067 0.10345 0.2063 0.2218 0.7386 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I22 mock treatment 0.0 0.045386 0.0672 0.222 0.3141 0.4509 0.125 0.16145 0.3219 0.4849 0.869 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I23 compound treatment -0.304 -0.25861 -0.3826 -0.4 -0.3079 -0.442 -0.167 -0.13055 -0.2603 -0.6264 -0.9788 3213410 Ald1-H_000179 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 I24 compound treatment 0.118 0.16339 0.2417 0.273 0.3651 0.5241 0.1 0.13645 0.2721 0.5992 0.9391 3213412 Ald1-H_000180 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J01 compound treatment 0.333 0.37839 0.5598 -0.632 -0.5399 -0.775 -0.368 -0.33155 -0.6611 -0.5059 -0.4352 3213414 Ald1-H_000181 Oc1ccccc1NC(=O)CCCCCCC(=O)NN=C2CCCCCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J02 compound treatment 0.533 0.57839 0.8558 0.45 0.5421 0.7782 0.438 0.47445 0.946 1.4895 0.9968 3213415 Ald1-H_000182 ONC(=O)CCCCCCC(=O)NN=C1CCCCCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J03 compound treatment 0.409 0.45439 0.6723 0.9 0.9921 1.4241 0.75 0.78645 1.5681 2.1157 0.952 3213416 Ald1-H_000183 Oc1ccccc1NC(=O)CCCCCCC(=O)NN=C2CCCCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J04 compound treatment 0.857 0.90239 1.3351 0.2 0.2921 0.4193 0.786 0.82245 1.6399 1.9597 0.909 3213417 Ald1-H_000184 ONC(=O)CCCCCCC(=O)NN=C1CCCCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J05 mock treatment 0.238 0.28339 0.4193 -0.062 0.030104 0.0432 0.133 0.16945 0.3379 0.4621 0.8554 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J06 mock treatment -0.227 -0.18161 -0.2687 0.25 0.3421 0.4911 0.286 0.32245 0.6429 0.4996 0.586 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J07 compound treatment -0.095 -0.049614 -0.0734 0.133 0.2251 0.3231 0.4 0.43645 0.8702 0.6466 0.6944 3213418 Ald1-H_000185 Oc1ccccc1NC(=O)CCCCCCC(=O)NN=C2CCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J08 compound treatment -0.19 -0.14461 -0.214 0.375 0.4671 0.6705 0.467 0.50345 1.0038 0.8431 0.6877 3213419 Ald1-H_000186 ONC(=O)CCCCCCC(=O)NN=C1CCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J09 mock treatment 0.091 0.13639 0.2018 -0.278 -0.1859 -0.2668 -0.2 -0.16355 -0.3261 -0.2258 -0.4834 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J10 mock treatment -0.3 -0.25461 -0.3767 0.0 0.092104 0.1322 0.063 0.099445 0.1983 -0.0267 -0.0599 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J11 compound treatment 0.5 0.54539 0.8069 0.35 0.4421 0.6346 0.722 0.75845 1.5123 1.7054 0.933 3213420 Ald1-H_000187 COc1cc(Br)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J12 compound treatment -0.638 -0.59261 -0.8768 -0.262 -0.1699 -0.2439 -0.409 -0.37255 -0.7428 -1.0759 -0.9158 3213422 Ald1-H_000188 COc1cc(Br)c(/C=N/NC(=O)CCCCCCC(=O)NO)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J13 compound treatment 1.05 1.0954 1.5827 1.0 1.0921 1.5677 1.056 1.0924 2.1213 3.0436 0.9894 3213424 Ald1-H_000189 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/CCC2CCCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J14 compound treatment -0.7 -0.65461 -0.9685 -0.087 0.0051041 0.0073 0.188 0.22445 0.4475 -0.2966 -0.278 3213426 Ald1-H_000190 ONC(=O)CCCCCCC(=O)N/N=C/CCC1CCCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J15 compound treatment 1.5 1.5454 1.847 1.0 1.0921 1.5677 0.625 0.66145 1.3189 2.7329 0.9908 3213428 Ald1-H_000191 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)N(c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J16 compound treatment 0.818 0.86339 1.2774 0.167 0.2591 0.3719 0.467 0.50345 1.0038 1.5318 0.9191 3213430 Ald1-H_000192 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J17 compound treatment -0.238 -0.19261 -0.285 -0.687 -0.5949 -0.8539 -0.2 -0.16355 -0.3261 -0.8458 -0.8834 3213432 Ald1-H_000193 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C[P+](c2ccccc2)(c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J18 compound treatment 0.652 0.69739 1.0318 0.412 0.5041 0.7236 0.467 0.50345 1.0038 1.5931 0.9887 3213434 Ald1-H_000194 ONC(=O)CCCCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J19 mock treatment -0.2 -0.15461 -0.2288 0.2 0.2921 0.4193 0.056 0.092445 0.1843 0.2164 0.4227 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J20 mock treatment 0.318 0.36339 0.5376 0.4 0.4921 0.7064 0.095 0.13145 0.2621 0.8696 0.9395 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J21 mock treatment -0.048 -0.0026137 -0.0039 -0.222 -0.1299 -0.1865 -0.312 -0.27555 -0.5494 -0.4271 -0.7361 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J22 mock treatment 0.2 0.24539 0.3631 0.105 0.1971 0.2829 0.118 0.15445 0.3079 0.5508 0.9945 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J23 mock treatment 0.208 0.25339 0.3749 -0.238 -0.1459 -0.2094 0.0 0.036445 0.0727 0.1375 0.3157 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 J24 mock treatment 0.0 0.045386 0.0672 0.4 0.4921 0.7064 0.1 0.13645 0.2721 0.6037 0.7944 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K01 compound treatment -0.333 -0.28761 -0.4255 -0.222 -0.1299 -0.1865 -0.187 -0.15055 -0.3002 -0.5267 -0.9521 3213436 Ald1-H_000195 COc1cccc(OC)c1/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K02 compound treatment 0.476 0.52139 0.7714 0.667 0.7591 1.0897 0.571 0.60745 1.2112 1.7738 0.984 3213438 Ald1-H_000196 COc1cccc(OC)c1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K03 compound treatment -0.143 -0.097614 -0.1444 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 -0.1182 -0.4305 3213440 Ald1-H_000197 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K04 compound treatment -0.391 -0.34561 -0.5114 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 -0.303 -0.5858 3213442 Ald1-H_000198 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K05 compound treatment 11.286 11.331 2.9823 5.063 5.1551 2.5762 8.643 8.6794 3.8765 5.4473 0.9854 3213444 Ald1-H_000199 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K06 compound treatment 14.76 14.805 3.0737 8.333 8.4251 2.7945 7.938 7.9744 3.8283 5.5983 0.991 3213446 Ald1-H_000200 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K07 mock treatment 0.08 0.12539 0.1855 -0.062 0.030104 0.0432 -0.125 -0.088555 -0.1766 0.0301 0.1159 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K08 mock treatment 0.333 0.37839 0.5598 0.389 0.4811 0.6906 0.0 0.036445 0.0727 0.7639 0.8564 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K09 compound treatment -0.192 -0.14661 -0.2169 0.15 0.2421 0.3475 0.2 0.23645 0.4714 0.3476 0.5565 3213448 Ald1-H_000201 CC1(C)COC(CCC/C=N/NC(=O)CCCCCCC(=O)NO)OC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K10 compound treatment 1.13 1.1754 1.6371 1.75 1.8421 1.9506 1.263 1.2994 2.3018 3.4003 0.9906 3213450 Ald1-H_000202 CC1(C)COC(CCC/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)OC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K11 compound treatment 0.941 0.98639 1.4594 0.455 0.5471 0.7853 0.036 0.072445 0.1444 1.3794 0.8292 3213452 Ald1-H_000203 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCCCC(=O)NO)o2)n1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K12 compound treatment 0.788 0.83339 1.233 0.55 0.6421 0.9217 0.632 0.66845 1.3328 2.0135 0.9888 3213454 Ald1-H_000204 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCCCC(=O)Nc3ccccc3O)o2)n1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K13 compound treatment -0.667 -0.62161 -0.9197 1.611 1.7031 1.8947 -0.067 -0.030555 -0.0609 0.5278 0.2505 3213456 Ald1-H_000205 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cs1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K14 compound treatment 0.5 0.54539 0.8069 0.333 0.4251 0.6102 0.357 0.39345 0.7845 1.2711 0.9929 3213458 Ald1-H_000206 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)cs2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K15 mock treatment -0.045 3.8632E-4 6.0E-4 -0.118 -0.025896 -0.0372 -0.133 -0.096555 -0.1925 -0.1323 -0.6746 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K16 mock treatment -0.478 -0.43261 -0.6401 -0.25 -0.1579 -0.2267 -0.286 -0.24955 -0.4976 -0.7877 -0.9357 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K17 compound treatment 0.429 0.47439 0.7019 0.444 0.5361 0.7696 0.5 0.53645 1.0696 1.4671 0.9827 3213460 Ald1-H_000207 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K18 compound treatment 0.6 0.64539 0.9549 0.611 0.7031 1.0093 0.588 0.62445 1.2451 1.8529 0.9931 3213462 Ald1-H_000208 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K19 compound treatment -0.16 -0.11461 -0.1696 -0.235 -0.1429 -0.2051 -0.353 -0.31655 -0.6312 -0.5807 -0.8478 3213464 Ald1-H_000209 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K20 compound treatment 0.727 0.77239 1.1428 0.316 0.4081 0.5858 0.588 0.62445 1.2451 1.7169 0.9598 3213466 Ald1-H_000210 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc-3c(Cc4ccccc43)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K21 compound treatment 0.233 0.27839 0.4119 -0.286 -0.1939 -0.2783 -0.077 -0.040555 -0.0809 0.0304 0.0604 3213468 Ald1-H_000211 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K22 compound treatment 0.286 0.33139 0.4903 0.45 0.5421 0.7782 0.263 0.29945 0.5971 1.0771 0.9822 3213470 Ald1-H_000212 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(F)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K23 mock treatment 0.581 0.62639 0.9268 -0.19 -0.097896 -0.1405 0.0 0.036445 0.0727 0.4959 0.5274 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 K24 mock treatment -0.061 -0.015614 -0.0231 0.2 0.2921 0.4193 0.25 0.28645 0.5711 0.5585 0.7878 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L01 compound treatment 0.0 0.045386 0.0672 -0.316 -0.2239 -0.3214 -0.412 -0.37555 -0.7488 -0.5791 -0.7083 3213472 Ald1-H_000213 OC[C@@H](O)[C@@H](O)[C@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L02 compound treatment -0.714 -0.66861 -0.9892 -0.056 0.036104 0.0518 -0.176 -0.13955 -0.2783 -0.7019 -0.6821 3213474 Ald1-H_000214 OC[C@@H](O)[C@@H](O)[C@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L03 compound treatment 0.056 0.10139 0.15 0.25 0.3421 0.4911 -0.048 -0.011555 -0.023 0.3568 0.6942 3213476 Ald1-H_000215 C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L04 compound treatment -0.63 -0.58461 -0.865 -0.35 -0.2579 -0.3702 -0.778 -0.74155 -1.4786 -1.5668 -0.894 3213478 Ald1-H_000216 C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L05 compound treatment -0.124 -0.078614 -0.1163 0.0 0.092104 0.1322 -0.053 -0.016555 -0.033 -0.0099 -0.0551 3213480 Ald1-H_000217 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L06 compound treatment -0.094 -0.048614 -0.0719 -0.15 -0.057896 -0.0831 -0.2 -0.16355 -0.3261 -0.2778 -0.8072 3213482 Ald1-H_000218 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L07 mock treatment -0.485 -0.43961 -0.6504 -0.238 -0.1459 -0.2094 -0.391 -0.35455 -0.7069 -0.9046 -0.92 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L08 mock treatment 0.371 0.41639 0.6161 0.214 0.3061 0.4394 0.25 0.28645 0.5711 0.9391 0.9906 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L09 compound treatment -0.646 -0.60061 -0.8886 -0.133 -0.040896 -0.0587 -0.167 -0.13055 -0.2603 -0.6972 -0.7515 3213484 Ald1-H_000219 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L10 compound treatment -0.091 -0.045614 -0.0675 -0.273 -0.1809 -0.2597 -0.091 -0.054555 -0.1088 -0.2517 -0.8694 3213485 Ald1-H_000220 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L11 compound treatment -0.015 0.030386 0.045 -0.455 -0.3629 -0.5209 -0.355 -0.31855 -0.6352 -0.6415 -0.7798 3213486 Ald1-H_000221 OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L12 compound treatment -0.35 -0.30461 -0.4507 -0.267 -0.1749 -0.2511 -0.25 -0.21355 -0.4258 -0.651 -0.9732 3213487 Ald1-H_000222 OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L13 compound treatment 0.0 0.045386 0.0672 0.1 0.1921 0.2758 -0.111 -0.074555 -0.1487 0.1122 0.3501 3213488 Ald1-H_000223 C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L14 compound treatment -0.759 -0.71361 -1.0558 -0.421 -0.3289 -0.4721 -0.238 -0.20155 -0.4019 -1.1142 -0.91 3213490 Ald1-H_000224 C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L15 mock treatment -0.179 -0.13361 -0.1977 0.121 0.2131 0.3059 -0.24 -0.20355 -0.4059 -0.1719 -0.3151 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L16 mock treatment 1.679 1.7244 1.9295 -0.2 -0.1079 -0.1549 0.105 0.14145 0.282 1.1874 0.607 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L17 compound treatment 0.494 0.53939 0.7981 0.3 0.3921 0.5628 0.174 0.21045 0.4196 1.028 0.9671 3213492 Ald1-H_000225 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(Oc3ccccc3)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L18 compound treatment -0.656 -0.61061 -0.9034 -0.667 -0.5749 -0.8252 -0.35 -0.31355 -0.6252 -1.359 -0.989 3213494 Ald1-H_000226 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L19 compound treatment 0.029 0.074386 0.1101 -0.273 -0.1809 -0.2597 -0.091 -0.054555 -0.1088 -0.1492 -0.4935 3213496 Ald1-H_000227 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc[n+]([O-])cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L20 compound treatment 1.294 1.3394 1.7378 0.321 0.4131 0.593 0.52 0.55645 1.1095 1.9862 0.9258 3213498 Ald1-H_000228 ONC(=O)CCCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L21 compound treatment -0.294 -0.24861 -0.3678 -0.065 0.027104 0.0389 0.469 0.50545 1.0078 0.392 0.3651 3213500 Ald1-H_000229 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3ccccc3n2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L22 compound treatment 0.151 0.19639 0.2906 -0.242 -0.1499 -0.2152 -0.174 -0.13755 -0.2743 -0.1148 -0.253 3213502 Ald1-H_000230 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L23 mock treatment -0.226 -0.18061 -0.2672 -0.686 -0.5939 -0.8525 -0.25 -0.21355 -0.4258 -0.8923 -0.9016 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 L24 mock treatment 0.368 0.41339 0.6116 -0.107 -0.014896 -0.0214 0.3 0.33645 0.6708 0.7281 0.8018 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M01 compound treatment -0.706 -0.66061 -0.9774 -0.444 -0.3519 -0.5051 -0.333 -0.29655 -0.5913 -1.1973 -0.9586 3213504 Ald1-H_000231 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(F)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M02 compound treatment -0.471 -0.42561 -0.6297 -0.167 -0.074896 -0.1075 -0.357 -0.32055 -0.6392 -0.7947 -0.8794 3213506 Ald1-H_000232 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M03 compound treatment -0.6 -0.55461 -0.8206 -0.562 -0.4699 -0.6745 -0.312 -0.27555 -0.5494 -1.1804 -0.987 3213508 Ald1-H_000233 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M04 compound treatment 0.238 0.28339 0.4193 0.125 0.2171 0.3116 0.118 0.15445 0.3079 0.5998 0.9891 3213510 Ald1-H_000234 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(F)c(Oc3ccccc3)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M05 compound treatment -0.45 -0.40461 -0.5986 -0.312 -0.2199 -0.3157 0.0 0.036445 0.0727 -0.4859 -0.7139 3213512 Ald1-H_000235 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(F)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M06 compound treatment -0.25 -0.20461 -0.3027 -0.133 -0.040896 -0.0587 -0.133 -0.096555 -0.1925 -0.3198 -0.8798 3213514 Ald1-H_000236 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(F)ccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M07 compound treatment -0.737 -0.69161 -1.0233 -0.4 -0.3079 -0.442 -0.429 -0.39255 -0.7827 -1.2979 -0.9529 3213516 Ald1-H_000237 ONC(=O)CCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M08 compound treatment -0.143 -0.097614 -0.1444 0.0 0.092104 0.1322 -0.071 -0.034555 -0.0689 -0.0468 -0.2256 3213518 Ald1-H_000238 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2coc3ccccc3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M09 mock treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 0.143 0.17945 0.3578 0.2728 0.743 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M10 mock treatment 0.25 0.29539 0.437 0.056 0.1481 0.2126 0.067 0.10345 0.2063 0.4942 0.936 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M11 compound treatment 0.0 0.045386 0.0672 -0.167 -0.074896 -0.1075 -0.235 -0.19855 -0.3959 -0.2519 -0.6059 3213520 Ald1-H_000239 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M12 compound treatment 0.28 0.32539 0.4814 0.45 0.5421 0.7782 0.316 0.35245 0.7027 1.133 0.982 3213522 Ald1-H_000240 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M13 mock treatment 0.0 0.045386 0.0672 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.2955 0.7677 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M14 mock treatment -0.111 -0.065614 -0.0971 -0.222 -0.1299 -0.1865 -0.2 -0.16355 -0.3261 -0.352 -0.9072 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M15 compound treatment 1.19 1.2354 1.6756 1.0 1.0921 1.5677 0.625 0.66145 1.3189 2.6339 0.9952 3213524 Ald1-H_000241 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(c1)B(O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M16 compound treatment 0.0 0.045386 0.0672 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.3029 0.7623 3213526 Ald1-H_000242 OB(O)c1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M17 compound treatment 0.0 0.045386 0.0672 0.688 0.7801 1.1198 -0.286 -0.24955 -0.4976 0.398 0.3243 3213528 Ald1-H_000243 ONC(=O)CCCCCCC(=O)N/N=C/c1ccco1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M18 compound treatment -0.238 -0.19261 -0.285 -0.2 -0.1079 -0.1549 -0.133 -0.096555 -0.1925 -0.3651 -0.968 3213530 Ald1-H_000244 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccco2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M19 compound treatment -0.368 -0.32261 -0.4773 -0.4 -0.3079 -0.442 -0.286 -0.24955 -0.4976 -0.818 -0.9988 3213532 Ald1-H_000245 ONC(=O)CCCCCCC(=O)N/N=C/c1ccoc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M20 compound treatment -0.409 -0.36361 -0.538 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 -0.2843 -0.5231 3213534 Ald1-H_000246 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccoc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M21 compound treatment -0.368 -0.32261 -0.4773 -0.471 -0.3789 -0.5439 -0.4 -0.36355 -0.7249 -1.0081 -0.9842 3213536 Ald1-H_000247 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M22 compound treatment -0.048 -0.0026137 -0.0039 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.165 0.721 3213538 Ald1-H_000248 Oc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M23 compound treatment -0.476 -0.43061 -0.6371 -0.611 -0.5189 -0.7449 -0.588 -0.55155 -1.0997 -1.4328 -0.9726 3213540 Ald1-H_000249 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 M24 compound treatment -0.48 -0.43461 -0.643 -0.421 -0.3289 -0.4721 -0.316 -0.27955 -0.5574 -0.9656 -0.9923 3213542 Ald1-H_000250 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N01 compound treatment 0.471 0.51639 0.764 1.0 1.0921 1.5677 0.933 0.96945 1.933 2.4622 0.9458 3213544 Ald1-H_000251 Cc1ccccc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N02 compound treatment -0.947 -0.90161 -1.334 -0.647 -0.5549 -0.7965 -0.333 -0.29655 -0.5913 -1.5714 -0.9453 3213546 Ald1-H_000252 Cc1ccccc1/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N03 compound treatment -0.263 -0.21761 -0.322 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.0676 -0.1901 3213548 Ald1-H_000253 COc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N04 compound treatment -0.5 -0.45461 -0.6726 -0.375 -0.2829 -0.4061 -0.357 -0.32055 -0.6392 -0.9918 -0.9792 3213550 Ald1-H_000254 COc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N05 compound treatment 0.429 0.47439 0.7019 0.167 0.2591 0.3719 0.059 0.095445 0.1903 0.7298 0.8935 3213552 Ald1-H_000255 O[C@@H](/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N06 compound treatment 0.381 0.42639 0.6309 0.294 0.3861 0.5542 0.133 0.16945 0.3379 0.8793 0.9714 3213554 Ald1-H_000256 ONC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N07 compound treatment 0.28 0.32539 0.4814 0.158 0.2501 0.359 -0.294 -0.25755 -0.5135 0.1887 0.2389 3213556 Ald1-H_000257 OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N08 compound treatment 0.35 0.39539 0.585 0.118 0.2101 0.3016 0.133 0.16945 0.3379 0.7069 0.9556 3213557 Ald1-H_000258 OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N09 mock treatment 0.1 0.14539 0.2151 -0.118 -0.025896 -0.0372 -0.312 -0.27555 -0.5494 -0.2145 -0.3628 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N10 mock treatment 0.05 0.095386 0.1411 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.2437 0.9305 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N11 compound treatment 0.043 0.088386 0.1308 0.316 0.4081 0.5858 0.0 0.036445 0.0727 0.4557 0.7537 3213558 Ald1-H_000259 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N12 compound treatment -0.073 -0.027614 -0.0409 0.1 0.1921 0.2758 -0.211 -0.17455 -0.348 -0.0653 -0.1465 3213560 Ald1-H_000260 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N13 mock treatment 0.167 0.21239 0.3142 0.333 0.4251 0.6102 0.333 0.36945 0.7366 0.959 0.9525 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N14 mock treatment -0.368 -0.32261 -0.4773 -0.118 -0.025896 -0.0372 -0.067 -0.030555 -0.0609 -0.3322 -0.6884 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N15 compound treatment 0.333 0.37839 0.5598 0.118 0.2101 0.3016 0.2 0.23645 0.4714 0.7695 0.9721 3213562 Ald1-H_000261 CCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N16 compound treatment 0.286 0.33139 0.4903 0.294 0.3861 0.5542 0.333 0.36945 0.7366 1.0284 0.9849 3213564 Ald1-H_000262 CCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)NO)c1OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N17 compound treatment 0.087 0.13239 0.1959 0.167 0.2591 0.3719 0.118 0.15445 0.3079 0.5056 0.9703 3213566 Ald1-H_000263 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(I)cc(I)c2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N18 compound treatment 0.271 0.31639 0.4681 0.294 0.3861 0.5542 0.067 0.10345 0.2063 0.7093 0.9405 3213568 Ald1-H_000264 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N19 compound treatment 0.208 0.25339 0.3749 0.118 0.2101 0.3016 0.333 0.36945 0.7366 0.8159 0.9273 3213570 Ald1-H_000265 CN(C)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N20 compound treatment 0.478 0.52339 0.7744 0.611 0.7031 1.0093 0.467 0.50345 1.0038 1.6093 0.9931 3213572 Ald1-H_000266 CN(C)c1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N21 compound treatment 0.571 0.61639 0.912 0.556 0.6481 0.9303 0.353 0.38945 0.7765 1.512 0.9969 3213574 Ald1-H_000267 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCCC(=O)Nc4ccccc4O)ccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N22 compound treatment 0.125 0.17039 0.2521 0.3 0.3921 0.5628 0.667 0.70345 1.4026 1.2803 0.8356 3213576 Ald1-H_000268 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCCC(=O)NO)ccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N23 compound treatment 0.6 0.64539 0.9549 0.2 0.2921 0.4193 0.611 0.64745 1.2909 1.5387 0.9272 3213578 Ald1-H_000269 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(c(F)c2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 N24 compound treatment -0.657 -0.61161 -0.9049 -0.381 -0.2889 -0.4147 -0.368 -0.33155 -0.6611 -1.1436 -0.957 3213580 Ald1-H_000270 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(c(F)c1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O01 compound treatment -0.789 -0.74361 -1.1002 -0.235 -0.1429 -0.2051 0.0 0.036445 0.0727 -0.7117 -0.6346 3213582 Ald1-H_000271 OCCOc1ccccc1/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O02 compound treatment -0.296 -0.25061 -0.3708 -0.13 -0.037896 -0.0544 0.0 0.036445 0.0727 -0.2035 -0.5332 3213584 Ald1-H_000272 OCCOc1ccccc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O03 compound treatment -0.5 -0.45461 -0.6726 -0.235 -0.1429 -0.2051 -0.133 -0.096555 -0.1925 -0.6179 -0.8475 3213586 Ald1-H_000273 OCCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O04 compound treatment -0.35 -0.30461 -0.4507 -0.187 -0.094896 -0.1362 0.0 0.036445 0.0727 -0.2969 -0.6232 3213588 Ald1-H_000274 OCCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O05 compound treatment -0.636 -0.59061 -0.8738 -0.25 -0.1579 -0.2267 -0.333 -0.29655 -0.5913 -0.9768 -0.9051 3213590 Ald1-H_000275 OCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O06 compound treatment 0.143 0.18839 0.2787 0.063 0.1551 0.2226 0.05 0.086445 0.1724 0.389 0.9818 3213592 Ald1-H_000276 OCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O07 compound treatment -0.429 -0.38361 -0.5676 -0.187 -0.094896 -0.1362 -0.2 -0.16355 -0.3261 -0.5946 -0.8893 3213594 Ald1-H_000277 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O08 compound treatment 0.25 0.29539 0.437 -0.062 0.030104 0.0432 0.125 0.16145 0.3219 0.4631 0.8505 3213596 Ald1-H_000278 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O09 compound treatment -0.4 -0.35461 -0.5247 -0.333 -0.2409 -0.3458 -0.125 -0.088555 -0.1766 -0.6045 -0.9261 3213598 Ald1-H_000279 COc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O10 compound treatment -0.25 -0.20461 -0.3027 -0.056 0.036104 0.0518 0.056 0.092445 0.1843 -0.0384 -0.1073 3213600 Ald1-H_000280 COc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O11 mock treatment -0.333 -0.28761 -0.4255 -0.158 -0.065896 -0.0946 -0.111 -0.074555 -0.1487 -0.3861 -0.8383 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O12 mock treatment 0.211 0.25639 0.3793 0.087 0.1791 0.2571 0.056 0.092445 0.1843 0.4739 0.9594 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O13 compound treatment -0.476 -0.43061 -0.6371 -0.176 -0.083896 -0.1204 -0.211 -0.17455 -0.348 -0.6383 -0.8674 3213602 Ald1-H_000281 COc1cc(/C=C/C=N/NC(=O)CCCCCCC(=O)NO)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O14 compound treatment -0.417 -0.37161 -0.5498 -0.421 -0.3289 -0.4721 -0.176 -0.13955 -0.2783 -0.7507 -0.967 3213604 Ald1-H_000282 COc1cc(/C=C/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O15 compound treatment -0.429 -0.38361 -0.5676 -0.056 0.036104 0.0518 0.067 0.10345 0.2063 -0.1787 -0.2948 3213606 Ald1-H_000283 Cc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O16 compound treatment 0.174 0.21939 0.3246 0.313 0.4051 0.5815 0.2 0.23645 0.4714 0.7953 0.9747 3213608 Ald1-H_000284 Cc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O17 compound treatment -0.52 -0.47461 -0.7022 -0.368 -0.2759 -0.396 -0.471 -0.43455 -0.8665 -1.1343 -0.9584 3213610 Ald1-H_000285 OCc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O18 compound treatment -0.667 -0.62161 -0.9197 -0.25 -0.1579 -0.2267 -0.227 -0.19055 -0.3799 -0.8812 -0.8634 3213612 Ald1-H_000286 OCc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O19 compound treatment -0.286 -0.24061 -0.356 -0.25 -0.1579 -0.2267 -0.067 -0.030555 -0.0609 -0.3716 -0.8714 3213614 Ald1-H_000287 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O20 compound treatment 0.238 0.28339 0.4193 0.471 0.5631 0.8083 0.063 0.099445 0.1983 0.8232 0.8834 3213616 Ald1-H_000288 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3ccccc3c2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O21 compound treatment -0.381 -0.33561 -0.4966 0.588 0.6801 0.9763 0.588 0.62445 1.2451 0.9958 0.6005 3213618 Ald1-H_000289 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O22 compound treatment 0.2 0.24539 0.3631 0.3 0.3921 0.5628 0.211 0.24745 0.4934 0.8194 0.985 3213620 Ald1-H_000290 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(o2)c3cccc(Cl)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O23 compound treatment -0.32 -0.27461 -0.4063 -0.316 -0.2239 -0.3214 -0.176 -0.13955 -0.2783 -0.5808 -0.9876 3213622 Ald1-H_000291 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 O24 compound treatment -0.081 -0.035614 -0.0527 0.19 0.2821 0.4049 0.222 0.25845 0.5153 0.5009 0.7618 3213624 Ald1-H_000292 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P01 compound treatment 0.115 0.16039 0.2373 0.333 0.4251 0.6102 0.267 0.30345 0.605 0.8386 0.9407 3213626 Ald1-H_000293 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(o2)S(=O)(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P02 compound treatment 0.826 0.87139 1.2893 0.824 0.9161 1.315 0.25 0.28645 0.5711 1.8333 0.9508 3213628 Ald1-H_000294 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(o1)S(=O)(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P03 compound treatment -0.087 -0.041614 -0.0616 0.375 0.4671 0.6705 0.0 0.036445 0.0727 0.3935 0.5811 3213630 Ald1-H_000295 Cn1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P04 compound treatment -0.75 -0.70461 -1.0425 -0.937 -0.8449 -1.2128 -0.786 -0.74955 -1.4945 -2.165 -0.9891 3213632 Ald1-H_000296 Cn1cc(/C=N/NC(=O)CCCCCCC(=O)NO)c2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P05 compound treatment 0.273 0.31839 0.4711 0.444 0.5361 0.7696 0.429 0.46545 0.9281 1.2521 0.9673 3213634 Ald1-H_000297 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cn(Cc3ccccc3)c4ccccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P06 compound treatment -0.815 -0.76961 -1.1387 -0.353 -0.2609 -0.3745 0.065 0.10145 0.2023 -0.7569 -0.6226 3213636 Ald1-H_000298 ONC(=O)CCCCCCC(=O)N/N=C/c1cn(Cc2ccccc2)c3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P07 compound treatment 1.5 1.5454 1.847 0.824 0.9161 1.315 0.688 0.72445 1.4445 2.6596 0.9893 3213638 Ald1-H_000299 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C2=CCCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P08 compound treatment 1.065 1.1104 1.5932 0.389 0.4811 0.6906 1.059 1.0954 2.1241 2.5449 0.9276 3213640 Ald1-H_000300 ONC(=O)CCCCCCC(=O)N/N=C/C1=CCCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P09 compound treatment 0.0 0.045386 0.0672 0.238 0.3301 0.4739 -0.107 -0.070555 -0.1407 0.2311 0.4633 3213642 Ald1-H_000301 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P10 compound treatment 0.679 0.72439 1.0718 0.238 0.3301 0.4739 0.316 0.35245 0.7027 1.2981 0.95 3213643 Ald1-H_000302 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P11 mock treatment -0.273 -0.22761 -0.3368 -0.05 0.042104 0.0604 -0.238 -0.20155 -0.4019 -0.3916 -0.7419 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P12 mock treatment 0.412 0.45739 0.6767 0.286 0.3781 0.5428 0.167 0.20345 0.4056 0.9383 0.9798 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P13 compound treatment 0.387 0.43239 0.6397 0.444 0.5361 0.7696 0.75 0.78645 1.5681 1.719 0.9241 3213644 Ald1-H_000303 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P14 compound treatment 0.129 0.17439 0.258 0.188 0.2801 0.4021 0.063 0.099445 0.1983 0.4956 0.9581 3213646 Ald1-H_000304 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P15 compound treatment 0.583 0.62839 0.9297 0.375 0.4671 0.6705 0.25 0.28645 0.5711 1.2536 0.9789 3213648 Ald1-H_000305 OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P16 compound treatment 0.192 0.23739 0.3512 0.222 0.3141 0.4509 0.2 0.23645 0.4714 0.7353 0.9924 3213650 Ald1-H_000306 OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO)[C@H](O)[C@@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P17 compound treatment -0.167 -0.12161 -0.1799 -0.059 0.033104 0.0475 -0.062 -0.025555 -0.051 -0.1059 -0.5487 3213652 Ald1-H_000307 C/C(=N\NC(=O)CCCCCCC(=O)Nc1ccccc1O)/C[P+](c2ccccc2)(c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P18 compound treatment -0.037 0.0083863 0.0124 -0.111 -0.018896 -0.0271 0.308 0.34445 0.6868 0.388 0.5644 3213654 Ald1-H_000308 C/C(=N\NC(=O)CCCCCCC(=O)NO)/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P19 compound treatment 0.708 0.75339 1.1147 0.167 0.2591 0.3719 0.063 0.099445 0.1983 0.9728 0.8163 3213656 Ald1-H_000309 CN(C)CCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P20 compound treatment 1.605 1.6504 1.8966 2.889 2.9811 2.2708 0.7 0.73645 1.4684 3.2538 0.9851 3213658 Ald1-H_000310 CN(C)CCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P21 compound treatment 0.5 0.54539 0.8069 -0.174 -0.081896 -0.1176 0.48 0.51645 1.0297 0.9925 0.7556 3213660 Ald1-H_000311 CCOc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P22 compound treatment -0.622 -0.57661 -0.8531 -0.522 -0.4299 -0.6171 -0.263 -0.22655 -0.4517 -1.1096 -0.9685 3213662 Ald1-H_000312 CCOc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P23 compound treatment -0.257 -0.21161 -0.3131 -0.3 -0.2079 -0.2984 -0.05 -0.013555 -0.027 -0.3687 -0.8507 3213664 Ald1-H_000313 CN(CCO)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2131 P24 compound treatment -0.439 -0.39361 -0.5824 -0.273 -0.1809 -0.2597 -0.25 -0.21355 -0.4258 -0.732 -0.9547 3213666 Ald1-H_000314 CN(CCO)c1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A01 compound treatment 2.368 2.4134 2.1722 2.722 2.8141 2.2348 2.125 2.1614 2.8151 4.1696 0.9928 3237406 Sulf1.1-A_000001 OCCOc1cccc(CN2CC[C@@H](C2)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A02 compound treatment 6.75 6.7954 2.7722 4.0 4.0921 2.4556 4.267 4.3034 3.4142 4.9894 0.9906 3237380 Sulf1.1-A_000002 OCCOc1cccc(CN2CCC(CC2)NS(=O)(=O)c3ccc(Cl)cc3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A03 compound treatment 14.667 14.712 3.0717 10.353 10.445 2.8754 10.188 10.224 3.9645 5.7224 0.9899 3237177 Sulf1.1-A_000003 OCCOc1ccc(CN2CCC[C@@H](CNS(=O)(=O)c3ccc(cc3)c4ccccc4)C2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A04 compound treatment 2.227 2.2724 2.1301 3.412 3.5041 2.3679 2.421 2.4574 2.9368 4.2925 0.9908 3237394 Sulf1.1-A_000004 OCCOc1cccc(CN2CC[C@@H](C2)NS(=O)(=O)c3ccccc3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A05 compound treatment 3.194 3.2394 2.3674 2.217 2.3091 2.1062 1.955 1.9914 2.7354 4.1621 0.9943 3237332 Sulf1.1-A_000005 OCCOc1cccc(CN2CCC[C@@H](CNS(=O)(=O)c3cc(ccc3Cl)C(F)(F)F)C2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A06 compound treatment 0.952 0.99739 1.4757 0.938 1.0301 1.4787 0.867 0.90345 1.8014 2.7457 0.9954 3237396 Sulf1.1-A_000006 OCCOc1cccc(CN2CC[C@@H](C2)NS(=O)(=O)c3ccc(Cl)cc3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A07 compound treatment 10.81 10.855 2.9665 8.2 8.2921 2.7882 10.467 10.503 3.9783 5.6194 0.9872 3237257 Sulf1.1-A_000007 Cc1ccc(cc1)S(=O)(=O)NC2CCN(Cc3ccc(OCCO)cc3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A08 compound treatment 4.967 5.0124 2.6212 4.095 4.1871 2.4681 3.211 3.2474 3.1861 4.7778 0.9938 3237153 Sulf1.1-A_000008 OCCOc1ccc(CN2CC[C@@H](C2)N3C(=O)c4ccccc4C3=O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A09 compound treatment 2.474 2.5194 2.2018 2.611 2.7031 2.2093 2.063 2.0994 2.7869 4.1557 0.9935 3237428 Sulf1.1-A_000009 OCCOc1cccc(CN2CC[C@H](C2)NS(=O)(=O)c3ccc(cc3)c4ccccc4)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A10 compound treatment 3.4 3.4454 2.4059 3.167 3.2591 2.325 3.4 3.4364 3.2339 4.5985 0.9882 3237318 Sulf1.1-A_000010 OCCOc1cccc(CN2CCC[C@@H](CNS(=O)(=O)c3cccc4cccnc34)C2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A11 compound treatment 2.19 2.2354 2.1185 2.389 2.4811 2.1538 2.0 2.0364 2.7572 4.0585 0.9923 3237197 Sulf1.1-A_000011 OCCOc1ccc(CN2CCC[C@@H](CNS(=O)(=O)c3cc(ccc3Cl)C(F)(F)F)C2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A12 compound treatment 9.655 9.7004 2.9237 9.05 9.1421 2.8262 8.737 8.7734 3.8825 5.5613 0.9892 3237446 Sulf1.1-A_000012 OCCOc1ccc(CN2CCN(CC2)S(=O)(=O)c3ccc(Cl)c(Cl)c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A13 mock treatment -0.053 -0.0076137 -0.0113 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.2576 0.6576 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A14 mock treatment -0.35 -0.30461 -0.4507 -0.235 -0.1429 -0.2051 -0.286 -0.24955 -0.4976 -0.6659 -0.9486 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A15 compound treatment 4.5 4.5454 2.5682 3.471 3.5631 2.3776 3.125 3.1614 3.1631 4.6816 0.9924 3237240 Sulf1.1-A_000013 OCCOc1ccc(CN2CCC(CNS(=O)(=O)c3cccc(F)c3)CC2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A16 compound treatment 0.8 0.84539 1.2508 0.941 1.0331 1.483 0.263 0.29945 0.5971 1.9231 0.9474 3237246 Sulf1.1-A_000014 COc1ccc(cc1)S(=O)(=O)NC2CCN(Cc3ccc(OCCO)cc3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A17 compound treatment 1.609 1.6544 1.8985 1.095 1.1871 1.6299 0.652 0.68845 1.3727 2.8296 0.9915 3237241 Sulf1.1-A_000015 CC(C)S(=O)(=O)NCC1CCN(Cc2ccc(OCCO)cc2)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A18 compound treatment 2.2 2.2454 2.1216 3.625 3.7171 2.4019 3.467 3.5034 3.25 4.488 0.9833 3237449 Sulf1.1-A_000016 OCCOc1ccc(CN2CCN(CC2)S(=O)(=O)c3ccc4ccccc4c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A19 compound treatment 2.143 2.1884 2.1034 0.905 0.9971 1.4313 1.188 1.2244 2.24 3.334 0.9836 3237371 Sulf1.1-A_000017 OCCOc1cccc(CN2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A20 compound treatment 2.061 2.1064 2.0761 2.333 2.4251 2.1388 2.222 2.2584 2.8572 4.0831 0.9889 3237416 Sulf1.1-A_000018 OCCOc1cccc(CN2CC[C@@H](C2)NS(=O)(=O)c3cccc(F)c3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A21 compound treatment 1.158 1.2034 1.6553 2.737 2.8291 2.2381 2.733 2.7694 3.0464 4.0067 0.9709 3237365 Sulf1.1-A_000019 OCCOc1cccc(CN2CCC(CNS(=O)(=O)c3ccc(Cl)cc3)CC2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A22 compound treatment 1.714 1.7594 1.9445 1.333 1.4251 1.7652 1.25 1.2864 2.2914 3.4647 0.9941 3237151 Sulf1.1-A_000020 OCCOc1ccc(CN2CC[C@H](C2)N3C(=O)c4ccccc4C3=O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A23 compound treatment 1.636 1.6814 1.9106 2.158 2.2501 2.0888 1.368 1.4044 2.3823 3.6845 0.9958 3237460 Sulf1.1-A_000021 OCCOc1cccc(CN2CCN(CC2)S(=O)(=O)c3ccc(cc3)c4ccccc4)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 A24 compound treatment 4.933 4.9784 2.6176 3.7 3.7921 2.4132 2.95 2.9864 3.1135 4.7021 0.9942 3237391 Sulf1.1-A_000022 CC(C)S(=O)(=O)NC1CCN(Cc2cccc(OCCO)c2)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B01 compound treatment 9.087 9.1324 2.8998 11.211 11.303 2.9031 9.375 9.4114 3.9208 5.614 0.9892 3237454 Sulf1.1-A_000023 OCCOc1ccc(CN2CCN(CC2)S(=O)(=O)c3cc(ccc3Cl)C(F)(F)F)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B02 mock treatment 0.158 0.20339 0.3009 0.25 0.3421 0.4911 0.133 0.16945 0.3379 0.6523 0.9769 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B03 compound treatment 2.038 2.0834 2.0682 2.263 2.3551 2.1194 1.813 1.8494 2.6622 3.9547 0.9931 3237356 Sulf1.1-A_000024 OCCOc1cccc(CN2CCC[C@H](C2)NS(=O)(=O)c3cccc(F)c3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B04 mock treatment 0.143 0.18839 0.2787 0.529 0.6211 0.8916 0.533 0.56945 1.1354 1.3312 0.9054 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B05 compound treatment 3.295 3.3404 2.3867 5.0 5.0921 2.57 4.353 4.3894 3.4293 4.8417 0.987 3237374 Sulf1.1-A_000025 Cc1nc(cn1C)S(=O)(=O)NCC2CCN(Cc3cccc(OCCO)c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B06 mock treatment -0.023 0.022386 0.0331 0.421 0.5131 0.7365 0.267 0.30345 0.605 0.7937 0.8322 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B07 compound treatment 2.478 2.5234 2.2029 2.471 2.5631 2.175 2.313 2.3494 2.8946 4.1988 0.9907 3237437 Sulf1.1-A_000026 Cc1ccc(cc1)S(=O)(=O)N[C@@H]2CCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B08 mock treatment -0.04 0.0053863 0.008 0.316 0.4081 0.5858 1.0 1.0364 2.0666 1.536 0.7151 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B09 compound treatment 2.957 3.0024 2.3188 2.8 2.8921 2.2519 2.059 2.0954 2.7851 4.2469 0.9954 3237320 Sulf1.1-A_000027 Cc1ccccc1S(=O)(=O)NC[C@@H]2CCCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B10 mock treatment -0.143 -0.097614 -0.1444 0.048 0.1401 0.2011 6.278 6.3144 3.685 2.1603 0.5849 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B11 compound treatment 2.12 2.1654 2.0959 2.3 2.3921 2.1297 2.056 2.0924 2.7837 4.0468 0.9909 3237427 Sulf1.1-A_000028 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B12 mock treatment -0.079 -0.033614 -0.0497 -0.048 0.044104 0.0633 -0.105 -0.068555 -0.1367 -0.0711 -0.4481 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B13 mock treatment -0.217 -0.17161 -0.2539 0.65 0.7421 1.0653 1.188 1.2244 2.24 1.7617 0.7066 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B14 mock treatment 0.105 0.15039 0.2225 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2468 0.9179 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B15 compound treatment 2.238 2.2834 2.1335 2.45 2.5421 2.1697 2.267 2.3034 2.8759 4.1448 0.99 3237372 Sulf1.1-A_000029 Cc1ccccc1S(=O)(=O)NCC2CCN(Cc3cccc(OCCO)c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B16 mock treatment 0.095 0.14039 0.2077 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.3913 0.936 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B17 compound treatment -0.349 -0.30361 -0.4492 -0.3 -0.2079 -0.2984 -0.278 -0.24155 -0.4816 -0.7097 -0.9815 3237289 Sulf1.1-A_000030 OCCOc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3ccccc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B18 mock treatment 0.232 0.27739 0.4104 0.15 0.2421 0.3475 0.069 0.10545 0.2102 0.559 0.9681 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B19 compound treatment 2.889 2.9344 2.3039 2.444 2.5361 2.1681 2.5 2.5364 2.9662 4.2944 0.9903 3237235 Sulf1.1-A_000031 OCCOc1ccc(CN2CCC(CNS(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B20 mock treatment 0.261 0.30639 0.4533 -0.167 -0.074896 -0.1075 -0.067 -0.030555 -0.0609 0.1645 0.3501 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B21 compound treatment 2.217 2.2624 2.127 1.682 1.7741 1.9239 1.75 1.7864 2.6276 3.8558 0.9913 3237435 Sulf1.1-A_000032 OCCOc1cccc(CN2CC[C@H](C2)NS(=O)(=O)c3cccc(F)c3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B22 mock treatment 0.08 0.12539 0.1855 0.045 0.1371 0.1968 0.176 0.21245 0.4236 0.4653 0.9258 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B23 compound treatment 4.429 4.4744 2.5595 4.095 4.1871 2.4681 3.263 3.2994 3.1996 4.75 0.993 3237254 Sulf1.1-A_000033 Cc1nc(cn1C)S(=O)(=O)NC2CCN(Cc3ccc(OCCO)cc3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 B24 mock treatment 0.022 0.067386 0.0997 0.143 0.2351 0.3375 0.05 0.086445 0.1724 0.3519 0.8981 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C01 compound treatment 1.762 1.8074 1.9644 1.75 1.8421 1.9506 1.316 1.3524 2.3433 3.6132 0.9962 3237301 Sulf1.1-A_000034 CC(C)S(=O)(=O)N[C@@H]1CCN(Cc2ccc(OCCO)cc2)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C02 compound treatment 3.609 3.6544 2.4419 4.444 4.5361 2.5108 4.647 4.6834 3.4779 4.8675 0.9861 3237158 Sulf1.1-A_000035 OCCOc1ccc(CN2CCC[C@@H](CN3C(=O)c4ccccc4C3=O)C2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C03 compound treatment 1.227 1.2724 1.6983 1.944 2.0361 2.0206 1.6 1.6364 2.539 3.613 0.9865 3237256 Sulf1.1-A_000036 CC(C)S(=O)(=O)NC1CCN(Cc2ccc(OCCO)cc2)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C04 compound treatment 4.208 4.2534 2.5309 4.111 4.2031 2.4702 2.778 2.8144 3.0609 4.6546 0.9952 3237156 Sulf1.1-A_000037 OCCOc1ccc(CN2CCC[C@H](C2)N3C(=O)c4ccccc4C3=O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C05 compound treatment 5.043 5.0884 2.6292 4.389 4.4811 2.5044 3.875 3.9114 3.3396 4.892 0.9916 3237312 Sulf1.1-A_000038 OCCOc1cccc(CN2CCC[C@@H](CNS(=O)(=O)c3ccc(cc3)c4ccccc4)C2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C06 compound treatment 19.542 19.587 3.1584 15.722 15.814 3.0104 12.5 12.536 4.0648 5.9084 0.9908 3237455 Sulf1.1-A_000039 OCCOc1cccc(CN2CCN(CC2)S(=O)(=O)c3ccccc3[N+](=O)[O-])c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C07 compound treatment 4.435 4.4804 2.5602 4.706 4.7981 2.54 4.267 4.3034 3.4142 4.9158 0.9899 3237443 Sulf1.1-A_000040 Cc1ccc(F)cc1S(=O)(=O)N2CCN(Cc3ccc(OCCO)cc3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C08 compound treatment 2.136 2.1814 2.1011 1.647 1.7391 1.9097 1.813 1.8494 2.6622 3.8527 0.9899 3237464 Sulf1.1-A_000041 Cc1ccccc1S(=O)(=O)N2CCN(Cc3cccc(OCCO)c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C09 compound treatment 2.476 2.5214 2.2023 13.067 13.159 2.9537 7.933 7.9694 3.8279 5.1869 0.9763 3237452 Sulf1.1-A_000042 CC(C)S(=O)(=O)N1CCN(Cc2ccc(OCCO)cc2)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C10 compound treatment 3.273 3.3184 2.3826 4.15 4.2421 2.4752 3.842 3.8784 3.3328 4.7288 0.9879 3237191 Sulf1.1-A_000043 OCCOc1ccc(CN2CCC[C@@H](CNS(=O)(=O)c3cccc(F)c3)C2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C11 mock treatment -0.513 -0.46761 -0.6919 -0.389 -0.2969 -0.4262 -0.333 -0.29655 -0.5913 -0.9869 -0.982 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C12 mock treatment -1.026 -0.98061 -1.4509 -0.429 -0.3369 -0.4836 -0.5 -0.46355 -0.9243 -1.6505 -0.9236 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C13 compound treatment 1.238 1.2834 1.7049 1.057 1.1491 1.6056 1.625 1.6614 2.5544 3.3861 0.9771 3237189 Sulf1.1-A_000044 Cc1nc(cn1C)S(=O)(=O)NC[C@@H]2CCCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C14 compound treatment 5.955 6.0004 2.713 6.118 6.2101 2.6648 5.059 5.0954 3.5392 5.1482 0.991 3237360 Sulf1.1-A_000045 Cc1ccc(cc1)S(=O)(=O)N[C@@H]2CCCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C15 mock treatment -0.273 -0.22761 -0.3368 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.0761 -0.2063 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C16 mock treatment -1.167 -1.1216 -1.6595 -0.737 -0.6449 -0.9257 -0.333 -0.29655 -0.5913 -1.834 -0.9215 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C17 compound treatment 0.318 0.36339 0.5376 0.588 0.6801 0.9763 0.333 0.36945 0.7366 1.2994 0.9726 3237358 Sulf1.1-A_000046 CC(C)S(=O)(=O)N[C@@H]1CCCN(Cc2cccc(OCCO)c2)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C18 compound treatment 6.458 6.5034 2.7517 4.737 4.8291 2.5433 4.278 4.3144 3.4162 5.0293 0.9919 3237390 Sulf1.1-A_000047 OCCOc1cccc(CN2CCC(CC2)NS(=O)(=O)c3cccc(F)c3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C19 compound treatment 7.565 7.6104 2.8232 6.056 6.1481 2.6602 4.706 4.7424 3.4872 5.1792 0.9929 3237243 Sulf1.1-A_000048 OCCOc1ccc(CN2CCC(CNS(=O)(=O)c3cc(ccc3Cl)C(F)(F)F)CC2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C20 compound treatment 2.136 2.1814 2.1011 1.889 1.9811 2.0016 1.688 1.7244 2.592 3.8652 0.9934 3237467 Sulf1.1-A_000049 OCCOc1cccc(CN2CCN(CC2)S(=O)(=O)c3cccc(F)c3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C21 compound treatment 1.652 1.6974 1.9177 2.133 2.2251 2.0813 1.4 1.4364 2.4055 3.6976 0.9955 3237185 Sulf1.1-A_000050 Cc1ccccc1S(=O)(=O)NC[C@@H]2CCCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C22 compound treatment 4.852 4.8974 2.6088 5.045 5.1371 2.5744 4.667 4.7034 3.4811 5.0023 0.9896 3237163 Sulf1.1-A_000051 OCCOc1cccc(CN2CCC(CC2)N3C(=O)c4ccccc4C3=O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C23 compound treatment 3.0 3.0454 2.328 3.263 3.3551 2.3423 3.706 3.7424 3.3041 4.604 0.9856 3237285 Sulf1.1-A_000052 Cc1ccc(cc1)S(=O)(=O)N[C@H]2CCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 C24 compound treatment 4.8 4.8454 2.6031 3.95 4.0421 2.4488 4.15 4.1864 3.393 4.8757 0.9894 3237265 Sulf1.1-A_000053 Cc1ccc(F)cc1S(=O)(=O)N[C@H]2CCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D01 compound treatment 5.744 5.7894 2.6953 5.524 5.6161 2.6179 5.111 5.1474 3.5464 5.1151 0.99 3237408 Sulf1.1-A_000054 OCCOc1cccc(CN2CC[C@@H](C2)NS(=O)(=O)c3cccc4cccnc34)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D02 mock treatment -0.033 0.012386 0.0183 0.625 0.7171 1.0294 0.5 0.53645 1.0696 1.2224 0.8234 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D03 compound treatment 6.125 6.1704 2.7266 7.0 7.0921 2.7236 5.25 5.2864 3.5652 5.205 0.9914 3237375 Sulf1.1-A_000055 OCCOc1cccc(CN2CCC(CNS(=O)(=O)c3cccc(F)c3)CC2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D04 mock treatment 0.231 0.27639 0.4089 0.167 0.2591 0.3719 0.133 0.16945 0.3379 0.6459 0.997 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D05 compound treatment 13.741 13.786 3.0504 3.444 3.5361 2.3732 0.83 0.86645 1.7276 4.1287 0.9753 3237458 Sulf1.1-A_000056 COc1ccc(cc1)S(=O)(=O)N2CCN(Cc3cccc(OCCO)c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D06 mock treatment 0.071 0.11639 0.1722 3.611 3.7031 2.3997 0.348 0.38445 0.7665 1.9275 0.7633 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D07 compound treatment 1.208 1.2534 1.6867 1.111 1.2031 1.6398 0.882 0.91845 1.8313 2.9779 0.9989 3237247 Sulf1.1-A_000057 Cc1ccc(F)cc1S(=O)(=O)NC2CCN(Cc3ccc(OCCO)cc3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D08 mock treatment -0.135 -0.089614 -0.1326 3.059 3.1511 2.3047 -0.037 -5.5465E-4 -0.0011 1.2534 0.543 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D09 compound treatment 9.176 9.2214 2.9037 7.435 7.5271 2.7487 6.0 6.0364 3.6556 5.374 0.992 3237279 Sulf1.1-A_000058 Cc1nc(cn1C)S(=O)(=O)N[C@H]2CCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D10 mock treatment 0.026 0.071386 0.1056 0.4 0.4921 0.7064 0.316 0.35245 0.7027 0.8745 0.8728 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D11 mock treatment -0.906 -0.86061 -1.2733 -0.65 -0.5579 -0.8008 -0.316 -0.27955 -0.5574 -1.5193 -0.9471 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D12 mock treatment -0.073 -0.027614 -0.0409 0.174 0.2661 0.382 0.273 0.30945 0.617 0.5532 0.7611 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D13 compound treatment 2.742 2.7874 2.27 2.3 2.3921 2.1297 2.278 2.3144 2.8805 4.2032 0.9911 3237383 Sulf1.1-A_000059 OCCOc1cccc(CN2CCC(CC2)NS(=O)(=O)c3ccc(cc3)c4ccccc4)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D14 mock treatment 0.24 0.28539 0.4222 -0.187 -0.094896 -0.1362 -0.25 -0.21355 -0.4258 -0.0807 -0.1312 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D15 mock treatment 0.0 0.045386 0.0672 0.588 0.6801 0.9763 0.25 0.28645 0.5711 0.9322 0.8227 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D16 mock treatment 0.346 0.39139 0.5791 -0.059 0.033104 0.0475 0.188 0.22445 0.4475 0.6201 0.8456 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D17 compound treatment 0.04 0.085386 0.1263 0.426 0.5181 0.7437 -0.019 0.017445 0.0348 0.5224 0.6918 3237175 Sulf1.1-A_000060 Cc1ccc(F)cc1S(=O)(=O)NC[C@@H]2CCCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D18 mock treatment 0.28 0.32539 0.4814 -0.056 0.036104 0.0518 -0.25 -0.21355 -0.4258 0.062 0.0962 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D19 compound treatment 0.913 0.95839 1.418 1.111 1.2031 1.6398 0.667 0.70345 1.4026 2.5752 0.9974 3237205 Sulf1.1-A_000061 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D20 mock treatment 0.138 0.18339 0.2713 0.176 0.2681 0.3849 0.222 0.25845 0.5153 0.6764 0.9689 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D21 compound treatment 3.818 3.8634 2.4751 2.762 2.8541 2.2437 1.909 1.9454 2.7124 4.2904 0.997 3237238 Sulf1.1-A_000062 OCCOc1ccc(CN2CCC(CNS(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D22 mock treatment 0.313 0.35839 0.5303 0.273 0.3651 0.5241 0.222 0.25845 0.5153 0.9062 0.9999 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D23 compound treatment 1.387 1.4324 1.7892 2.167 2.2591 2.0915 2.0 2.0364 2.7572 3.8324 0.9837 3237342 Sulf1.1-A_000063 OCCOc1cccc(CN2CCC[C@H](C2)NS(=O)(=O)c3ccc(cc3)c4ccccc4)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 D24 mock treatment 0.0 0.045386 0.0672 0.045 0.1371 0.1968 0.19 0.22645 0.4515 0.4131 0.831 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E01 mock treatment -0.1 -0.054614 -0.0808 -0.235 -0.1429 -0.2051 -0.267 -0.23055 -0.4597 -0.4305 -0.8444 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E02 mock treatment -0.444 -0.39861 -0.5898 -0.471 -0.3789 -0.5439 -0.6 -0.56355 -1.1237 -1.3033 -0.9439 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E03 compound treatment 9.15 9.1954 2.9025 5.235 5.3271 2.5923 5.333 5.3694 3.5761 5.2371 0.9909 3237456 Sulf1.1-A_000064 OCCOc1cccc(CN2CCN(CC2)S(=O)(=O)c3ccccc3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E04 compound treatment 0.379 0.42439 0.6279 0.476 0.5681 0.8155 0.023 0.059445 0.1185 0.9018 0.8704 3237281 Sulf1.1-A_000065 OCCOc1ccc(CN2CC[C@@H](C2)NS(=O)(=O)c3cccc(F)c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E05 compound treatment 2.136 2.1814 2.1011 1.35 1.4421 1.7739 0.368 0.40445 0.8064 2.7029 0.9432 3237430 Sulf1.1-A_000066 OCCOc1cccc(CN2CC[C@H](C2)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E06 compound treatment 3.842 3.8874 2.4788 3.375 3.4671 2.3617 2.294 2.3304 2.887 4.4614 0.9962 3237248 Sulf1.1-A_000067 OCCOc1ccc(CN2CCC(CC2)NS(=O)(=O)c3ccc(cc3)c4ccccc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E07 compound treatment 1.947 1.9924 2.0359 1.333 1.4251 1.7652 1.467 1.5034 2.4524 3.6105 0.9909 3237392 Sulf1.1-A_000068 Cc1ccc(cc1)S(=O)(=O)NC2CCN(Cc3cccc(OCCO)c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E08 compound treatment 6.143 6.1884 2.728 7.158 7.2501 2.733 3.25 3.2864 3.1963 4.9982 0.9971 3237369 Sulf1.1-A_000069 OCCOc1cccc(CN2CCC(CNS(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E09 mock treatment -0.053 -0.0076137 -0.0113 -0.222 -0.1299 -0.1865 -0.267 -0.23055 -0.4597 -0.3796 -0.7649 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E10 mock treatment -0.143 -0.097614 -0.1444 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 -0.0115 -0.0678 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E11 compound treatment 1.19 1.2354 1.6756 1.789 1.8811 1.9653 1.471 1.5074 2.4552 3.5196 0.9877 3237294 Sulf1.1-A_000070 OCCOc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3cc(Cl)ccc3Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E12 compound treatment 0.259 0.30439 0.4504 0.7 0.7921 1.137 0.526 0.56245 1.1215 1.564 0.9425 3237436 Sulf1.1-A_000071 CC(C)S(=O)(=O)N[C@@H]1CCN(Cc2cccc(OCCO)c2)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E13 compound treatment 0.867 0.91239 1.3499 3.667 3.7591 2.4083 2.438 2.4744 2.9432 3.8691 0.9588 3237379 Sulf1.1-A_000072 OCCOc1cccc(CN2CCC(CC2)NS(=O)(=O)c3ccccc3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E14 compound treatment 1.556 1.6014 1.8739 1.222 1.3141 1.7054 2.75 2.7864 3.0519 3.8285 0.9652 3237253 Sulf1.1-A_000073 OCCOc1ccc(CN2CCC(CC2)NS(=O)(=O)c3ccc4ccccc4c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E15 compound treatment 1.381 1.4264 1.786 1.688 1.7801 1.9263 1.294 1.3304 2.3263 3.4864 0.9936 3237322 Sulf1.1-A_000074 OCCOc1cccc(CN2CCC[C@@H](CNS(=O)(=O)c3ccc4ccccc4c3)C2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E16 compound treatment 1.375 1.4204 1.7828 1.586 1.6781 1.8841 0.509 0.54545 1.0876 2.745 0.9759 3237219 Sulf1.1-A_000075 Cc1nc(cn1C)S(=O)(=O)N[C@@H]2CCCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E17 mock treatment -0.381 -0.33561 -0.4966 -0.167 -0.074896 -0.1075 -0.353 -0.31655 -0.6312 -0.7132 -0.8802 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E18 mock treatment 0.0 0.045386 0.0672 -0.062 0.030104 0.0432 -0.059 -0.022555 -0.045 0.0378 0.412 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E19 compound treatment 2.895 2.9404 2.3052 1.471 1.5631 1.8328 1.533 1.5694 2.4964 3.8304 0.9921 3237298 Sulf1.1-A_000076 OCCOc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3ccc4ccccc4c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E20 compound treatment 1.9 1.9454 2.0186 1.778 1.8701 1.9612 0.706 0.74245 1.4804 3.1524 0.9913 3237439 Sulf1.1-A_000077 OCCOc1ccc(CN2CCN(CC2)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E21 compound treatment 6.65 6.6954 2.7653 5.941 6.0331 2.6515 4.6 4.6364 3.4705 5.1311 0.9926 3237225 Sulf1.1-A_000078 Cc1ccc(cc1)S(=O)(=O)N[C@@H]2CCCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E22 compound treatment 6.65 6.6954 2.7653 7.0 7.0921 2.7236 5.188 5.2244 3.5569 5.2226 0.992 3237306 Sulf1.1-A_000079 OCCOc1cccc(CN2CCC[C@@H](CNS(=O)(=O)c3ccc(Cl)cc3)C2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E23 compound treatment 13.609 13.654 3.0472 11.4 11.492 2.9088 10.235 10.271 3.9668 5.7289 0.9901 3237420 Sulf1.1-A_000080 Cc1ccc(cc1)S(=O)(=O)N[C@H]2CCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 E24 compound treatment 1.759 1.8044 1.9632 1.25 1.3421 1.721 1.0 1.0364 2.0666 3.3202 0.9972 3237469 Sulf1.1-A_000081 Cc1ccc(cc1)S(=O)(=O)N2CCN(Cc3cccc(OCCO)c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F01 mock treatment -0.696 -0.65061 -0.9626 -0.55 -0.4579 -0.6573 -0.471 -0.43455 -0.8665 -1.4355 -0.9884 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F02 mock treatment 0.474 0.51939 0.7685 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 0.4642 0.6006 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F03 compound treatment 3.6 3.6454 2.4404 3.318 3.4101 2.3519 2.882 2.9184 3.0932 4.5527 0.9922 3237364 Sulf1.1-A_000082 OCCOc1cccc(CN2CCC(CNS(=O)(=O)c3ccccc3)CC2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F04 mock treatment 0.286 0.33139 0.4903 0.278 0.3701 0.5313 0.357 0.39345 0.7845 1.0427 0.9774 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F05 compound treatment 1.696 1.7414 1.9368 0.952 1.0441 1.4988 0.611 0.64745 1.2909 2.7289 0.9857 3237352 Sulf1.1-A_000083 OCCOc1cccc(CN2CCC[C@H](C2)NS(=O)(=O)c3ccc4ccccc4c3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F06 mock treatment 0.13 0.17539 0.2595 0.45 0.5421 0.7782 0.143 0.17945 0.3578 0.8057 0.9003 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F07 compound treatment 1.143 1.1884 1.6456 0.833 0.9251 1.3279 0.75 0.78645 1.5681 2.6221 0.996 3237271 Sulf1.1-A_000084 OCCOc1ccc(CN2CC[C@@H](C2)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F08 mock treatment 0.25 0.29539 0.437 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 0.2248 0.4895 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F09 mock treatment -0.826 -0.78061 -1.155 -0.391 -0.2989 -0.4291 -0.6 -0.56355 -1.1237 -1.5633 -0.9375 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F10 mock treatment 0.1 0.14539 0.2151 -0.545 -0.4529 -0.6501 0.25 0.28645 0.5711 0.0786 0.0881 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F11 compound treatment 6.793 6.8384 2.7751 4.273 4.3651 2.4905 3.571 3.6074 3.2742 4.9304 0.9936 3237444 Sulf1.1-A_000085 OCCOc1ccc(CN2CCN(CC2)S(=O)(=O)c3ccc(cc3)c4ccccc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F12 mock treatment 0.318 0.36339 0.5376 -0.143 -0.050896 -0.0731 -0.105 -0.068555 -0.1367 0.1893 0.3383 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F13 compound treatment 1.846 1.8914 1.9979 1.609 1.7011 1.8939 1.619 1.6554 2.5508 3.7196 0.9911 3237438 Sulf1.1-A_000086 OCCOc1cccc(CN2CC[C@H](C2)NS(=O)(=O)c3cc(ccc3Cl)C(F)(F)F)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F14 mock treatment 0.15 0.19539 0.2891 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.2081 0.6428 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F15 compound treatment 1.536 1.5814 1.8644 1.0 1.0921 1.5677 1.368 1.4044 2.3823 3.3569 0.9852 3237422 Sulf1.1-A_000087 OCCOc1cccc(CN2CC[C@@H](C2)NS(=O)(=O)c3cc(ccc3Cl)C(F)(F)F)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F16 mock treatment 0.333 0.37839 0.5598 0.167 0.2591 0.3719 0.429 0.46545 0.9281 1.0738 0.9371 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F17 mock treatment -0.708 -0.66261 -0.9804 -0.391 -0.2989 -0.4291 -0.474 -0.43755 -0.8724 -1.3174 -0.9542 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F18 mock treatment -0.154 -0.10861 -0.1607 0.421 0.5131 0.7365 0.316 0.35245 0.7027 0.7382 0.7163 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F19 compound treatment -0.042 0.0033863 0.005 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 0.0292 0.3755 3237453 Sulf1.1-A_000088 Cc1ccc(cc1)S(=O)(=O)N2CCN(Cc3ccc(OCCO)cc3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F20 mock treatment 0.125 0.17039 0.2521 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.3456 0.97 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F21 compound treatment 2.045 2.0904 2.0707 2.632 2.7241 2.2142 2.813 2.8494 3.0719 4.2474 0.9841 3237203 Sulf1.1-A_000089 COc1ccc(cc1)S(=O)(=O)N[C@@H]2CCCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F22 mock treatment 0.05 0.095386 0.1411 0.15 0.2421 0.3475 0.063 0.099445 0.1983 0.3966 0.9348 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F23 compound treatment 2.815 2.8604 2.2871 3.182 3.2741 2.3278 2.3 2.3364 2.8894 4.3326 0.994 3237326 Sulf1.1-A_000090 OCCOc1cccc(CN2CCC[C@@H](CNS(=O)(=O)c3cccc(F)c3)C2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 F24 mock treatment 0.3 0.34539 0.511 0.136 0.2281 0.3274 0.211 0.24745 0.4934 0.7689 0.9831 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G01 compound treatment 2.435 2.4804 2.1911 1.771 1.8631 1.9586 2.5 2.5364 2.9662 4.1083 0.9839 3237230 Sulf1.1-A_000091 OCCOc1ccc(CN2CCC(CNS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G02 compound treatment 2.3 2.3454 2.1523 2.0 2.0921 2.0393 1.375 1.4114 2.3874 3.7984 0.9978 3237376 Sulf1.1-A_000092 CC(C)S(=O)(=O)NCC1CCN(Cc2cccc(OCCO)c2)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G03 mock treatment -0.043 0.0023863 0.0035 -0.316 -0.2239 -0.3214 -0.067 -0.030555 -0.0609 -0.2187 -0.6685 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G04 mock treatment -0.522 -0.47661 -0.7052 -0.235 -0.1429 -0.2051 0.067 0.10345 0.2063 -0.4065 -0.5329 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G05 compound treatment 22.435 22.48 3.1966 17.118 17.21 3.035 13.75 13.786 4.1085 5.9699 0.9907 3237466 Sulf1.1-A_000093 Cc1nc(cn1C)S(=O)(=O)N2CCN(Cc3cccc(OCCO)c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G06 compound treatment 2.125 2.1704 2.0975 2.5 2.5921 2.1823 1.55 1.5864 2.5074 3.9186 0.997 3237165 Sulf1.1-A_000094 OCCOc1cccc(CN2CCC[C@H](C2)N3C(=O)c4ccccc4C3=O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G07 compound treatment 4.25 4.2954 2.5365 4.412 4.5041 2.5071 4.25 4.2864 3.4112 4.8814 0.9891 3237290 Sulf1.1-A_000095 OCCOc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3ccc(Cl)cc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G08 compound treatment 2.818 2.8634 2.2878 2.368 2.4601 2.1482 2.824 2.8604 3.0754 4.3367 0.987 3237199 Sulf1.1-A_000096 OCCOc1ccc(CN2CCC[C@H](C2)NS(=O)(=O)c3ccccc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G09 compound treatment 26.364 26.409 3.2387 29.263 29.355 3.1723 23.5 23.536 4.3229 6.1972 0.9893 3237213 Sulf1.1-A_000097 OCCOc1ccc(CN2CCC[C@H](C2)NS(=O)(=O)c3cccc4cccnc34)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G10 compound treatment 0.963 1.0084 1.492 2.043 2.1351 2.0532 1.227 1.2634 2.2726 3.3589 0.9859 3237354 Sulf1.1-A_000098 Cc1nc(cn1C)S(=O)(=O)N[C@@H]2CCCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G11 compound treatment 3.0 3.0454 2.328 1.85 1.9421 1.9877 1.722 1.7584 2.6117 3.9995 0.994 3237348 Sulf1.1-A_000099 OCCOc1cccc(CN2CCC[C@H](C2)NS(=O)(=O)c3cccc4cccnc34)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G12 compound treatment 0.919 0.96439 1.4269 1.526 1.6181 1.8579 1.5 1.5364 2.4747 3.3252 0.9758 3237154 Sulf1.1-A_000100 OCCOc1ccc(CN2CCC(CC2)N3C(=O)c4ccccc4C3=O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G13 compound treatment 2.391 2.4364 2.1787 2.95 3.0421 2.2833 1.208 1.2444 2.2569 3.8791 0.9998 3237231 Sulf1.1-A_000101 COc1ccc(cc1)S(=O)(=O)NCC2CCN(Cc3ccc(OCCO)cc3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G14 compound treatment 1.75 1.7954 1.9595 1.944 2.0361 2.0206 1.059 1.0954 2.1241 3.5243 0.9994 3237160 Sulf1.1-A_000102 OCCOc1cccc(CN2CC[C@H](C2)N3C(=O)c4ccccc4C3=O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G15 compound treatment 0.391 0.43639 0.6457 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.4139 0.6254 3237336 Sulf1.1-A_000103 OCCOc1cccc(CN2CCC[C@H](C2)NS(=O)(=O)c3ccc(Cl)cc3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G16 compound treatment 2.455 2.5004 2.1966 2.412 2.5041 2.1598 0.688 0.72445 1.4445 3.3491 0.9843 3237258 Sulf1.1-A_000104 OCCOc1ccc(CN2CCC(CC2)NS(=O)(=O)c3cc(ccc3Cl)C(F)(F)F)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G17 compound treatment 1.783 1.8284 1.973 1.444 1.5361 1.8201 1.333 1.3694 2.3562 3.5503 0.994 3237440 Sulf1.1-A_000105 OCCOc1ccc(CN2CCN(CC2)S(=O)(=O)c3ccccc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G18 compound treatment 2.778 2.8234 2.2785 2.316 2.4081 2.1341 0.224 0.26045 0.5193 2.8474 0.8997 3237173 Sulf1.1-A_000106 COc1ccc(cc1)S(=O)(=O)NC[C@@H]2CCCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G19 mock treatment 0.417 0.46239 0.6841 0.353 0.4451 0.6389 0.2 0.23645 0.4714 1.0361 0.9885 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G20 mock treatment -0.19 -0.14461 -0.214 -0.059 0.033104 0.0475 -0.235 -0.19855 -0.3959 -0.3247 -0.7175 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G21 compound treatment 1.75 1.7954 1.9595 1.895 1.9871 2.0037 1.167 1.2034 2.222 3.571 0.9985 3237368 Sulf1.1-A_000107 OCCOc1cccc(CN2CCC(CNS(=O)(=O)c3ccc(cc3)c4ccccc4)CC2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G22 compound treatment 1.077 1.1224 1.6015 1.857 1.9491 1.9902 1.2 1.2364 2.2501 3.3728 0.9908 3237402 Sulf1.1-A_000108 OCCOc1cccc(CN2CC[C@@H](C2)NS(=O)(=O)c3ccc(cc3)c4ccccc4)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G23 compound treatment 4.68 4.7254 2.5895 3.571 3.6631 2.3935 3.421 3.4574 3.239 4.747 0.9914 3237211 Sulf1.1-A_000109 OCCOc1ccc(CN2CCC[C@H](C2)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 G24 compound treatment 2.387 2.4324 2.1776 1.9 1.9921 2.0054 1.95 1.9864 2.7329 3.9929 0.9911 3237251 Sulf1.1-A_000110 OCCOc1ccc(CN2CCC(CC2)NS(=O)(=O)c3cccc4cccnc34)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H01 compound treatment 4.148 4.1934 2.5228 3.471 3.5631 2.3776 3.063 3.0994 3.1459 4.6456 0.9924 3237316 Sulf1.1-A_000111 OCCOc1cccc(CN2CCC[C@@H](CNS(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H02 mock treatment 0.455 0.50039 0.7403 1.286 1.3781 1.7405 0.471 0.50745 1.0118 2.0165 0.9401 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H03 mock treatment -0.174 -0.12861 -0.1903 0.588 0.6801 0.9763 0.133 0.16945 0.3379 0.6488 0.6177 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H04 mock treatment 0.167 0.21239 0.3142 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.4528 0.9434 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H05 compound treatment -0.13 -0.084614 -0.1252 -0.545 -0.4529 -0.6501 -0.5 -0.46355 -0.9243 -0.9813 -0.8631 3237215 Sulf1.1-A_000112 Cc1ccccc1S(=O)(=O)N[C@@H]2CCCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H06 mock treatment 0.167 0.21239 0.3142 -0.556 -0.4639 -0.6659 -0.235 -0.19855 -0.3959 -0.4316 -0.5163 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H07 compound treatment 33.739 33.784 3.2984 24.278 24.37 3.1276 25.5 25.536 4.3516 6.2224 0.9888 3237447 Sulf1.1-A_000113 OCCOc1ccc(CN2CCN(CC2)S(=O)(=O)c3cccc4cccnc34)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H08 mock treatment -0.269 -0.22361 -0.3308 -0.333 -0.2409 -0.3458 -0.059 -0.022555 -0.045 -0.4166 -0.8667 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H09 compound treatment 1.486 1.5314 1.8401 1.524 1.6161 1.857 1.182 1.2184 2.2349 3.4248 0.9958 3237209 Sulf1.1-A_000114 OCCOc1ccc(CN2CCC[C@H](C2)NS(=O)(=O)c3cc(Cl)ccc3Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H10 mock treatment 0.094 0.13939 0.2062 0.278 0.3701 0.5313 0.353 0.38945 0.7765 0.8741 0.9075 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H11 compound treatment 2.581 2.6264 2.2301 2.316 2.4081 2.1341 3.0 3.0364 3.128 4.3257 0.9843 3237245 Sulf1.1-A_000115 OCCOc1ccc(CN2CCC(CC2)NS(=O)(=O)c3ccc(Cl)cc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H12 mock treatment 0.435 0.48039 0.7108 0.045 0.1371 0.1968 0.222 0.25845 0.5153 0.8215 0.9131 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H13 compound treatment 4.821 4.8664 2.6054 4.765 4.8571 2.5462 4.294 4.3304 3.419 4.9483 0.9904 3237367 Sulf1.1-A_000116 Cc1ccc(F)cc1S(=O)(=O)NCC2CCN(Cc3cccc(OCCO)c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H14 mock treatment 0.292 0.33739 0.4992 0.333 0.4251 0.6102 0.0 0.036445 0.0727 0.6825 0.862 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H15 compound treatment 3.88 3.9254 2.4845 4.895 4.9871 2.5596 3.563 3.5994 3.2723 4.8015 0.9919 3237250 Sulf1.1-A_000117 OCCOc1ccc(CN2CCC(CC2)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H16 mock treatment 0.5 0.54539 0.8069 0.063 0.1551 0.2226 0.2 0.23645 0.4714 0.8666 0.9021 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H17 compound treatment 4.917 4.9624 2.6159 1.219 1.3111 1.7037 0.438 0.47445 0.946 3.0401 0.932 3237195 Sulf1.1-A_000118 Cc1ccc(cc1)S(=O)(=O)NC[C@@H]2CCCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H18 mock treatment 0.174 0.21939 0.3246 -0.167 -0.074896 -0.1075 -0.036 4.4535E-4 9.0E-4 0.1258 0.368 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H19 mock treatment -0.652 -0.60661 -0.8975 -0.353 -0.2609 -0.3745 -0.294 -0.25755 -0.5135 -1.0309 -0.9374 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H20 mock treatment -0.222 -0.17661 -0.2613 0.056 0.1481 0.2126 0.118 0.15445 0.3079 0.1497 0.3279 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H21 compound treatment 3.1 3.1454 2.3487 1.657 1.7491 1.9138 3.143 3.1794 3.1679 4.29 0.9787 3237330 Sulf1.1-A_000119 Cc1ccc(cc1)S(=O)(=O)NC[C@@H]2CCCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H22 mock treatment 0.231 0.27639 0.4089 0.381 0.4731 0.6791 0.15 0.18645 0.3718 0.8428 0.9626 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H23 compound treatment 1.485 1.5304 1.8396 1.381 1.4731 1.7895 1.263 1.2994 2.3018 3.4242 0.9933 3237275 Sulf1.1-A_000120 Cc1ccccc1S(=O)(=O)N[C@H]2CCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 H24 mock treatment -0.061 -0.015614 -0.0231 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 0.013 0.1601 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I01 compound treatment 1.737 1.7824 1.9541 2.278 2.3701 2.1236 1.6 1.6364 2.539 3.8202 0.9939 3237314 Sulf1.1-A_000121 OCCOc1cccc(CN2CCC[C@@H](CNS(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I02 compound treatment 3.25 3.2954 2.3782 2.684 2.7761 2.2262 2.533 2.5694 2.9781 4.3778 0.9919 3237346 Sulf1.1-A_000122 OCCOc1cccc(CN2CCC[C@H](C2)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I03 compound treatment 2.2 2.2454 2.1216 1.813 1.9051 1.9743 1.294 1.3304 2.3263 3.7078 0.9977 3237404 Sulf1.1-A_000123 OCCOc1cccc(CN2CC[C@@H](C2)NS(=O)(=O)c3cc(Cl)ccc3Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I04 compound treatment 0.552 0.59739 0.8839 0.923 1.0151 1.4571 0.308 0.34445 0.6868 1.7481 0.9514 3237340 Sulf1.1-A_000124 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I05 mock treatment -0.368 -0.32261 -0.4773 -0.294 -0.2019 -0.2898 -0.235 -0.19855 -0.3959 -0.6715 -0.981 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I06 mock treatment -0.368 -0.32261 -0.4773 -0.25 -0.1579 -0.2267 0.0 0.036445 0.0727 -0.3645 -0.6834 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I07 compound treatment 7.056 7.1014 2.7923 5.647 5.7391 2.6282 5.467 5.5034 3.5932 5.204 0.9903 3237334 Sulf1.1-A_000125 OCCOc1cccc(CN2CCC[C@H](C2)NS(=O)(=O)c3ccccc3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I08 compound treatment 4.25 4.2954 2.5365 2.556 2.6481 2.1961 3.059 3.0954 3.1448 4.548 0.989 3237162 Sulf1.1-A_000126 OCCOc1cccc(CN2CC[C@@H](C2)N3C(=O)c4ccccc4C3=O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I09 compound treatment 1.35 1.3954 1.7692 1.222 1.3141 1.7054 1.2 1.2364 2.2501 3.3052 0.992 3237468 Sulf1.1-A_000127 CC(C)S(=O)(=O)N1CCN(Cc2cccc(OCCO)c2)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I10 compound treatment 1.55 1.5954 1.8711 1.389 1.4811 1.7935 0.933 0.96945 1.933 3.2318 0.9995 3237295 Sulf1.1-A_000128 OCCOc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I11 compound treatment 4.957 5.0024 2.6201 3.333 3.4251 2.3545 4.389 4.4254 3.4355 4.8556 0.9868 3237424 Sulf1.1-A_000129 OCCOc1cccc(CN2CC[C@H](C2)NS(=O)(=O)c3ccccc3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I12 compound treatment 1.75 1.7954 1.9595 1.45 1.5421 1.823 1.2 1.2364 2.2501 3.4829 0.9961 3237287 Sulf1.1-A_000130 OCCOc1ccc(CN2CC[C@@H](C2)NS(=O)(=O)c3cc(ccc3Cl)C(F)(F)F)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I13 compound treatment 3.579 3.6244 2.4369 3.222 3.3141 2.335 2.938 2.9744 3.11 4.5506 0.9915 3237269 Sulf1.1-A_000131 OCCOc1ccc(CN2CC[C@@H](C2)NS(=O)(=O)c3cc(Cl)ccc3Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I14 compound treatment 0.95 0.99539 1.4727 1.0 1.0921 1.5677 0.933 0.96945 1.933 2.8714 0.9929 3237155 Sulf1.1-A_000132 OCCOc1ccc(CN2CCC(CN3C(=O)c4ccccc4C3=O)CC2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I15 compound treatment 3.667 3.7124 2.4514 2.353 2.4451 2.1442 1.611 1.6474 2.5458 4.1231 0.9974 3237463 Sulf1.1-A_000133 OCCOc1cccc(CN2CCN(CC2)S(=O)(=O)c3cccc4cccnc34)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I16 compound treatment 4.364 4.4094 2.5513 4.294 4.3861 2.4931 2.889 2.9254 3.0953 4.6994 0.995 3237410 Sulf1.1-A_000134 Cc1ccccc1S(=O)(=O)N[C@H]2CCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I17 compound treatment 1.3 1.3454 1.7412 1.765 1.8571 1.9563 0.235 0.27145 0.5412 2.4472 0.9151 3237385 Sulf1.1-A_000135 OCCOc1cccc(CN2CCC(CC2)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I18 compound treatment 1.158 1.2034 1.6553 0.938 1.0301 1.4787 0.857 0.89345 1.7814 2.8379 0.9971 3237167 Sulf1.1-A_000136 OCCOc1cccc(CN2CCC[C@@H](CN3C(=O)c4ccccc4C3=O)C2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I19 compound treatment 44.211 44.256 3.3585 32.063 32.155 3.1931 30.6 30.636 4.4127 6.3303 0.9893 3237450 Sulf1.1-A_000137 Cc1nc(cn1C)S(=O)(=O)N2CCN(Cc3ccc(OCCO)cc3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I20 compound treatment 1.0 1.0454 1.5467 1.0 1.0921 1.5677 0.474 0.51045 1.0178 2.3857 0.9834 3237221 Sulf1.1-A_000138 OCCOc1ccc(CN2CCC[C@H](C2)NS(=O)(=O)c3cccc(F)c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I21 mock treatment -0.053 -0.0076137 -0.0113 -0.167 -0.074896 -0.1075 -0.214 -0.17755 -0.354 -0.273 -0.7374 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I22 mock treatment -0.19 -0.14461 -0.214 -0.158 -0.065896 -0.0946 -0.062 -0.025555 -0.051 -0.2076 -0.8669 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I23 compound treatment 3.13 3.1754 2.3548 2.909 3.0011 2.2749 2.556 2.5924 2.9863 4.3971 0.9922 3237187 Sulf1.1-A_000139 OCCOc1ccc(CN2CCC[C@@H](CNS(=O)(=O)c3ccc4ccccc4c3)C2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 I24 compound treatment 10.31 10.355 2.9489 6.565 6.6571 2.696 5.25 5.2864 3.5652 5.3174 0.993 3237393 Sulf1.1-A_000140 OCCOc1cccc(CN2CCC(CC2)NS(=O)(=O)c3cc(ccc3Cl)C(F)(F)F)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J01 compound treatment 2.227 2.2724 2.1301 2.13 2.2221 2.0803 1.95 1.9864 2.7329 4.0087 0.9919 3237433 Sulf1.1-A_000141 OCCOc1cccc(CN2CC[C@H](C2)NS(=O)(=O)c3ccc4ccccc4c3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J02 mock treatment 0.65 0.69539 1.0289 0.882 0.9741 1.3983 0.813 0.84945 1.6937 2.3792 0.981 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J03 compound treatment 1.037 1.0824 1.5735 1.0 1.0921 1.5677 1.111 1.1474 2.1724 3.0678 0.9874 3237382 Sulf1.1-A_000142 Cc1ccc(F)cc1S(=O)(=O)NC2CCN(Cc3cccc(OCCO)c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J04 mock treatment 0.5 0.54539 0.8069 0.222 0.3141 0.4509 0.357 0.39345 0.7845 1.1791 0.9726 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J05 mock treatment -0.92 -0.87461 -1.294 -0.565 -0.4729 -0.6788 -0.667 -0.63055 -1.2573 -1.8649 -0.9674 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J06 mock treatment 0.043 0.088386 0.1308 0.235 0.3271 0.4695 0.278 0.31445 0.627 0.7086 0.8922 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J07 compound treatment 3.227 3.2724 2.3738 1.824 1.9161 1.9783 1.6 1.6364 2.539 3.9786 0.9948 3237388 Sulf1.1-A_000143 OCCOc1cccc(CN2CCC(CC2)NS(=O)(=O)c3ccc4ccccc4c3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J08 mock treatment 0.35 0.39539 0.585 -0.125 -0.032896 -0.0472 -0.267 -0.23055 -0.4597 0.0451 0.0605 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J09 compound treatment 3.095 3.1404 2.3477 3.111 3.2031 2.3146 2.938 2.9744 3.11 4.4873 0.9901 3237381 Sulf1.1-A_000144 COc1ccc(cc1)S(=O)(=O)NC2CCN(Cc3cccc(OCCO)c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J10 mock treatment 0.381 0.42639 0.6309 -0.105 -0.012896 -0.0185 0.333 0.36945 0.7366 0.7788 0.8029 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J11 compound treatment 2.346 2.3914 2.1658 2.381 2.4731 2.1517 1.737 1.7734 2.6202 4.0055 0.9956 3237373 Sulf1.1-A_000145 OCCOc1cccc(CN2CCC(CNS(=O)(=O)c3ccc4ccccc4c3)CC2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J12 mock treatment 0.098 0.14339 0.2121 0.273 0.3651 0.5241 0.158 0.19445 0.3877 0.6489 0.9465 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J13 compound treatment 2.125 2.1704 2.0975 2.273 2.3651 2.1222 1.2 1.2364 2.2501 3.7354 0.9995 3237412 Sulf1.1-A_000146 OCCOc1cccc(CN2CC[C@@H](C2)NS(=O)(=O)c3ccc4ccccc4c3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J14 mock treatment -0.1 -0.054614 -0.0808 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.1205 0.4968 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J15 compound treatment 3.455 3.5004 2.4157 2.526 2.6181 2.1887 2.0 2.0364 2.7572 4.2503 0.9955 3237344 Sulf1.1-A_000147 OCCOc1cccc(CN2CCC[C@H](C2)NS(=O)(=O)c3cc(Cl)ccc3Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J16 mock treatment 0.391 0.43639 0.6457 0.263 0.3551 0.5097 0.286 0.32245 0.6429 1.0383 0.9944 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J17 compound treatment 3.692 3.7374 2.4554 3.9 3.9921 2.442 2.556 2.5924 2.9863 4.5517 0.9954 3237448 Sulf1.1-A_000148 Cc1ccccc1S(=O)(=O)N2CCN(Cc3ccc(OCCO)cc3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J18 mock treatment 0.182 0.22739 0.3364 -0.5 -0.4079 -0.5855 -0.353 -0.31655 -0.6312 -0.5082 -0.5498 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J19 compound treatment 2.333 2.3784 2.162 2.0 2.0921 2.0393 1.875 1.9114 2.6949 3.9815 0.9924 3237362 Sulf1.1-A_000149 OCCOc1cccc(CN2CCC[C@H](C2)NS(=O)(=O)c3cc(ccc3Cl)C(F)(F)F)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J20 mock treatment 0.15 0.19539 0.2891 -0.267 -0.1749 -0.2511 0.067 0.10345 0.2063 0.141 0.3243 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J21 mock treatment -0.429 -0.38361 -0.5676 -0.444 -0.3519 -0.5051 -0.294 -0.25755 -0.5135 -0.9158 -0.9986 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J22 mock treatment 0.143 0.18839 0.2787 -0.1 -0.0078959 -0.0113 0.071 0.10745 0.2142 0.2781 0.7906 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J23 compound treatment 3.423 3.4684 2.41 3.333 3.4251 2.3545 2.526 2.5624 2.9756 4.4688 0.9941 3237283 Sulf1.1-A_000150 CC(C)S(=O)(=O)N[C@H]1CCN(Cc2ccc(OCCO)cc2)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 J24 mock treatment 0.024 0.069386 0.1027 0.045 0.1371 0.1968 0.0 0.036445 0.0727 0.2149 0.9199 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K01 compound treatment 2.625 2.6704 2.2413 2.81 2.9021 2.2541 2.579 2.6154 2.9944 4.3243 0.9902 3237445 Sulf1.1-A_000151 OCCOc1ccc(CN2CCN(CC2)S(=O)(=O)c3cc(Cl)ccc3Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K02 compound treatment 12.417 12.462 3.0161 12.167 12.259 2.9305 10.353 10.389 3.9727 5.7269 0.9899 3237164 Sulf1.1-A_000152 OCCOc1cccc(CN2CCC(CN3C(=O)c4ccccc4C3=O)CC2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K03 compound treatment 3.0 3.0454 2.328 2.111 2.2031 2.0745 1.8 1.8364 2.6552 4.0747 0.9949 3237239 Sulf1.1-A_000153 Cc1nc(cn1C)S(=O)(=O)NCC2CCN(Cc3ccc(OCCO)cc3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K04 compound treatment 2.909 2.9544 2.3083 3.882 3.9741 2.4395 2.267 2.3034 2.8759 4.4015 0.9955 3237465 Sulf1.1-A_000154 OCCOc1cccc(CN2CCN(CC2)S(=O)(=O)c3ccc4ccccc4c3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K05 compound treatment 1.591 1.6364 1.8902 1.444 1.5361 1.8201 1.2 1.2364 2.2501 3.4413 0.9955 3237233 Sulf1.1-A_000155 OCCOc1ccc(CN2CCC(CNS(=O)(=O)c3ccc(cc3)c4ccccc4)CC2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K06 compound treatment 0.0 0.045386 0.0672 0.684 0.7761 1.1141 0.027 0.063445 0.1265 0.755 0.6722 3237201 Sulf1.1-A_000156 OCCOc1ccc(CN2CCC[C@H](C2)NS(=O)(=O)c3ccc(Cl)cc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K07 mock treatment -0.619 -0.57361 -0.8487 -0.353 -0.2609 -0.3745 -0.25 -0.21355 -0.4258 -0.9521 -0.9327 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K08 mock treatment -0.143 -0.097614 -0.1444 0.059 0.1511 0.2169 -0.312 -0.27555 -0.5494 -0.2754 -0.4528 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K09 compound treatment 2.963 3.0084 2.3201 2.8 2.8921 2.2519 3.059 3.0954 3.1448 4.4553 0.9878 3237297 Sulf1.1-A_000157 Cc1ccccc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K10 compound treatment 6.04 6.0854 2.7198 4.905 4.9971 2.5606 4.474 4.5104 3.4499 5.0404 0.9913 3237183 Sulf1.1-A_000158 OCCOc1ccc(CN2CCC[C@@H](CNS(=O)(=O)c3cccc4cccnc34)C2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K11 compound treatment 3.0 3.0454 2.328 3.143 3.2351 2.3206 2.833 2.8694 3.0782 4.461 0.9906 3237171 Sulf1.1-A_000159 OCCOc1ccc(CN2CCC[C@@H](CNS(=O)(=O)c3ccc(Cl)cc3)C2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K12 compound treatment 3.875 3.9204 2.4838 3.381 3.4731 2.3627 3.05 3.0864 3.1423 4.6123 0.9918 3237418 Sulf1.1-A_000160 CC(C)S(=O)(=O)N[C@H]1CCN(Cc2cccc(OCCO)c2)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K13 compound treatment 3.333 3.3784 2.3937 3.45 3.5421 2.3741 2.474 2.5104 2.9567 4.4598 0.9945 3237386 Sulf1.1-A_000161 OCCOc1cccc(CN2CCC(CC2)NS(=O)(=O)c3cccc4cccnc34)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K14 compound treatment 1.478 1.5234 1.8361 2.778 2.8701 2.2472 2.294 2.3304 2.887 4.0243 0.9831 3237261 Sulf1.1-A_000162 OCCOc1ccc(CN2CC[C@@H](C2)NS(=O)(=O)c3ccc(Cl)cc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K15 mock treatment -0.409 -0.36361 -0.538 -0.056 0.036104 0.0518 -0.133 -0.096555 -0.1925 -0.3918 -0.6829 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K16 mock treatment -0.045 3.8632E-4 6.0E-4 0.167 0.2591 0.3719 -0.071 -0.034555 -0.0689 0.1753 0.4634 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K17 compound treatment 2.591 2.6364 2.2327 4.235 4.3271 2.4858 2.867 2.9034 3.0886 4.5074 0.9906 3237223 Sulf1.1-A_000163 CC(C)S(=O)(=O)N[C@@H]1CCCN(Cc2ccc(OCCO)cc2)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K18 compound treatment 8.083 8.1284 2.8516 5.105 5.1971 2.5802 4.647 4.6834 3.4779 5.144 0.9921 3237441 Sulf1.1-A_000164 OCCOc1ccc(CN2CCN(CC2)S(=O)(=O)c3ccc(Cl)cc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K19 compound treatment 1.818 1.8634 1.987 1.579 1.6711 1.8811 1.765 1.8014 2.6359 3.7551 0.9884 3237400 Sulf1.1-A_000165 Cc1ccc(F)cc1S(=O)(=O)N[C@H]2CCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K20 compound treatment 2.0 2.0454 2.055 1.824 1.9161 1.9783 1.688 1.7244 2.592 3.8251 0.9924 3237398 Sulf1.1-A_000166 COc1ccc(cc1)S(=O)(=O)N[C@H]2CCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K21 compound treatment 3.174 3.2194 2.3635 6.263 6.3551 2.6753 6.125 6.1614 3.6691 5.0275 0.9821 3237299 Sulf1.1-A_000167 Cc1nc(cn1C)S(=O)(=O)N[C@@H]2CCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K22 compound treatment 0.92 0.96539 1.4283 1.1 1.1921 1.633 0.895 0.93145 1.8572 2.8397 0.9943 3237277 Sulf1.1-A_000168 OCCOc1ccc(CN2CC[C@@H](C2)NS(=O)(=O)c3ccc4ccccc4c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K23 mock treatment -0.36 -0.31461 -0.4655 -0.286 -0.1939 -0.2783 -0.167 -0.13055 -0.2603 -0.5797 -0.9637 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 K24 mock treatment -0.152 -0.10661 -0.1577 0.095 0.1871 0.2686 0.05 0.086445 0.1724 0.1635 0.4593 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L01 compound treatment 8.75 8.7954 2.8845 7.714 7.8061 2.7638 7.476 7.5124 3.7931 5.451 0.9895 3237324 Sulf1.1-A_000169 Cc1nc(cn1C)S(=O)(=O)NC[C@@H]2CCCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L02 mock treatment 0.625 0.67039 0.9919 -0.038 0.054104 0.0777 0.5 0.53645 1.0696 1.235 0.8455 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L03 compound treatment 2.438 2.4834 2.1919 3.15 3.2421 2.3219 2.667 2.7034 3.0246 4.3523 0.9896 3237179 Sulf1.1-A_000170 OCCOc1ccc(CN2CCC[C@@H](CNS(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L04 mock treatment 0.231 0.27639 0.4089 -0.125 -0.032896 -0.0472 -0.312 -0.27555 -0.5494 -0.1084 -0.1579 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L05 compound treatment 6.96 7.0054 2.7861 1.19 1.2821 1.6871 4.882 4.9184 3.5138 4.6113 0.9625 3237242 Sulf1.1-A_000171 Cc1ccc(cc1)S(=O)(=O)NCC2CCN(Cc3ccc(OCCO)cc3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L06 mock treatment 0.087 0.13239 0.1959 -0.167 -0.074896 -0.1075 -0.167 -0.13055 -0.2603 -0.0993 -0.2894 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L07 mock treatment -0.56 -0.51461 -0.7614 -0.579 -0.4869 -0.6989 -0.333 -0.29655 -0.5913 -1.1845 -0.9948 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L08 mock treatment -0.032 0.013386 0.0198 0.1 0.1921 0.2758 -0.222 -0.18555 -0.37 -0.043 -0.093 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L09 compound treatment 0.552 0.59739 0.8839 -0.095 -0.0028959 -0.0042 0.125 0.16145 0.3219 0.6938 0.7375 3237293 Sulf1.1-A_000172 OCCOc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3ccc(cc3)c4ccccc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L10 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.05 0.086445 0.1724 0.2146 0.9439 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L11 compound treatment 8.323 8.3684 2.8639 6.25 6.3421 2.6744 7.105 7.1414 3.7625 5.3698 0.9885 3237255 Sulf1.1-A_000173 OCCOc1ccc(CN2CCC(CC2)NS(=O)(=O)c3cccc(F)c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L12 mock treatment -0.407 -0.36161 -0.535 -0.308 -0.2159 -0.3099 -0.231 -0.19455 -0.3879 -0.7118 -0.9752 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L13 compound treatment 4.5 4.5454 2.5682 6.136 6.2281 2.6661 6.75 6.7864 3.731 5.1761 0.9848 3237296 Sulf1.1-A_000174 OCCOc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3cccc4cccnc34)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L14 mock treatment 0.08 0.12539 0.1855 0.063 0.1551 0.2226 0.143 0.17945 0.3578 0.4422 0.9604 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L15 mock treatment -0.111 -0.065614 -0.0971 0.0 0.092104 0.1322 0.053 0.089445 0.1783 0.1233 0.5087 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L16 mock treatment 0.423 0.46839 0.693 0.375 0.4671 0.6705 0.188 0.22445 0.4475 1.0456 0.9836 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L17 compound treatment 4.56 4.6054 2.5754 1.469 1.5611 1.8319 3.353 3.3894 3.2223 4.405 0.9759 3237338 Sulf1.1-A_000175 COc1ccc(cc1)S(=O)(=O)N[C@@H]2CCCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L18 mock treatment 0.111 0.15639 0.2314 -0.158 -0.065896 -0.0946 -0.167 -0.13055 -0.2603 -0.0713 -0.1976 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L19 compound treatment 9.96 10.005 2.9357 7.55 7.6421 2.755 7.278 7.3144 3.7771 5.4663 0.9902 3237459 Sulf1.1-A_000176 Cc1ccc(F)cc1S(=O)(=O)N2CCN(Cc3cccc(OCCO)c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L20 mock treatment 0.057 0.10239 0.1515 0.091 0.1831 0.2628 0.048 0.084445 0.1684 0.3364 0.9696 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L21 compound treatment 1.3 1.3454 1.7412 0.538 0.6301 0.9045 0.826 0.86245 1.7196 2.5203 0.966 3237267 Sulf1.1-A_000177 OCCOc1ccc(CN2CC[C@@H](C2)NS(=O)(=O)c3ccc(cc3)c4ccccc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L22 mock treatment 0.093 0.13839 0.2047 0.31 0.4021 0.5772 0.333 0.36945 0.7366 0.8768 0.9152 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L23 mock treatment -0.788 -0.74261 -1.0987 -0.136 -0.043896 -0.063 -0.55 -0.51355 -1.024 -1.2619 -0.8395 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 L24 mock treatment -0.323 -0.27761 -0.4107 -0.25 -0.1579 -0.2267 -0.167 -0.13055 -0.2603 -0.5183 -0.966 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M01 compound treatment 1.947 1.9924 2.0359 1.833 1.9251 1.9816 1.938 1.9744 2.7269 3.8939 0.9888 3237244 Sulf1.1-A_000178 OCCOc1ccc(CN2CCC(CC2)NS(=O)(=O)c3ccccc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M02 compound treatment 0.556 0.60139 0.8898 0.444 0.5361 0.7696 0.267 0.30345 0.605 1.3073 0.9883 3237308 Sulf1.1-A_000179 COc1ccc(cc1)S(=O)(=O)NC[C@@H]2CCCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M03 compound treatment 3.15 3.1954 2.3587 3.824 3.9161 2.4313 3.438 3.4744 3.2431 4.6379 0.989 3237252 Sulf1.1-A_000180 Cc1ccccc1S(=O)(=O)NC2CCN(Cc3ccc(OCCO)cc3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M04 compound treatment 0.571 0.61639 0.912 0.813 0.9051 1.2992 0.529 0.56545 1.1274 1.9276 0.99 3237470 Sulf1.1-A_000181 OCCOc1cccc(CN2CCN(CC2)S(=O)(=O)c3cc(ccc3Cl)C(F)(F)F)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M05 compound treatment 2.619 2.6644 2.2398 2.824 2.9161 2.2571 0.789 0.82545 1.6459 3.5465 0.9905 3237431 Sulf1.1-A_000182 OCCOc1cccc(CN2CC[C@H](C2)NS(=O)(=O)c3cccc4cccnc34)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M06 compound treatment 11.105 11.15 2.9764 9.294 9.3861 2.8362 8.333 8.3694 3.856 5.5822 0.9903 3237350 Sulf1.1-A_000183 Cc1ccccc1S(=O)(=O)N[C@@H]2CCCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M07 compound treatment 2.0 2.0454 2.055 1.563 1.6551 1.8742 1.267 1.3034 2.305 3.5993 0.9964 3237259 Sulf1.1-A_000184 OCCOc1ccc(CN2CC[C@@H](C2)NS(=O)(=O)c3ccccc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M08 compound treatment 3.55 3.5954 2.432 4.294 4.3861 2.4931 2.632 2.6684 3.0128 4.5829 0.9952 3237378 Sulf1.1-A_000185 OCCOc1cccc(CN2CCC(CNS(=O)(=O)c3cc(ccc3Cl)C(F)(F)F)CC2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M09 mock treatment -0.421 -0.37561 -0.5557 -0.333 -0.2409 -0.3458 -0.267 -0.23055 -0.4597 -0.7859 -0.9826 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M10 mock treatment -0.273 -0.22761 -0.3368 -0.25 -0.1579 -0.2267 -0.062 -0.025555 -0.051 -0.3547 -0.867 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M11 compound treatment 4.542 4.5874 2.5733 5.0 5.0921 2.57 4.526 4.5624 3.4585 4.9662 0.9895 3237227 Sulf1.1-A_000186 OCCOc1ccc(CN2CCC[C@H](C2)NS(=O)(=O)c3cc(ccc3Cl)C(F)(F)F)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M12 compound treatment 3.063 3.1084 2.3411 2.81 2.9021 2.2541 1.667 1.7034 2.5797 4.1424 0.9983 3237234 Sulf1.1-A_000187 OCCOc1ccc(CN2CCC(CNS(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M13 mock treatment -0.111 -0.065614 -0.0971 -0.217 -0.1249 -0.1793 -0.133 -0.096555 -0.1925 -0.2707 -0.9654 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M14 mock treatment -0.588 -0.54261 -0.8028 -0.588 -0.4959 -0.7118 -0.533 -0.49655 -0.9901 -1.4461 -0.9905 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M15 compound treatment 11.6 11.645 2.9922 7.824 7.9161 2.7695 7.786 7.8224 3.8171 5.5303 0.9902 3237462 Sulf1.1-A_000188 OCCOc1cccc(CN2CCN(CC2)S(=O)(=O)c3ccc(Cl)c(Cl)c3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M16 compound treatment 3.381 3.4264 2.4025 3.0 3.0921 2.2932 2.375 2.4114 2.9192 4.3965 0.9943 3237169 Sulf1.1-A_000189 OCCOc1ccc(CN2CCC[C@@H](CNS(=O)(=O)c3ccccc3)C2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M17 compound treatment 4.773 4.8184 2.6001 4.167 4.2591 2.4773 2.944 2.9804 3.1117 4.728 0.995 3237377 Sulf1.1-A_000190 Cc1ccc(cc1)S(=O)(=O)NCC2CCN(Cc3cccc(OCCO)c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M18 compound treatment 13.0 13.045 3.0319 9.125 9.2171 2.8293 6.8 6.8364 3.7356 5.5407 0.9927 3237217 Sulf1.1-A_000191 OCCOc1ccc(CN2CCC[C@H](C2)NS(=O)(=O)c3ccc4ccccc4c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M19 compound treatment 1.65 1.6954 1.9168 1.563 1.6551 1.8742 1.25 1.2864 2.2914 3.5116 0.9958 3237291 Sulf1.1-A_000192 COc1ccc(cc1)S(=O)(=O)N[C@@H]2CCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M20 compound treatment 1.15 1.1954 1.6502 1.389 1.4811 1.7935 1.0 1.0364 2.0666 3.1813 0.9956 3237442 Sulf1.1-A_000193 COc1ccc(cc1)S(=O)(=O)N2CCN(Cc3ccc(OCCO)cc3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M21 compound treatment 1.947 1.9924 2.0359 2.889 2.9811 2.2708 2.6 2.6364 3.0017 4.2195 0.986 3237302 Sulf1.1-A_000194 Cc1ccc(cc1)S(=O)(=O)N[C@@H]2CCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M22 compound treatment 0.087 0.13239 0.1959 0.095 0.1871 0.2686 0.25 0.28645 0.5711 0.5979 0.9048 3237370 Sulf1.1-A_000195 OCCOc1cccc(CN2CCC(CNS(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M23 compound treatment 1.583 1.6284 1.8865 2.105 2.1971 2.0727 1.684 1.7204 2.5897 3.781 0.9908 3237303 Sulf1.1-A_000196 OCCOc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3cc(ccc3Cl)C(F)(F)F)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 M24 compound treatment 5.194 5.2394 2.6445 4.2 4.2921 2.4815 2.9 2.9364 3.0986 4.7485 0.9955 3237229 Sulf1.1-A_000197 OCCOc1ccc(CN2CCC(CNS(=O)(=O)c3ccccc3)CC2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N01 compound treatment 0.875 0.92039 1.3618 1.19 1.2821 1.6871 0.952 0.98845 1.9709 2.8981 0.9891 3237387 Sulf1.1-A_000198 Cc1ccccc1S(=O)(=O)NC2CCN(Cc3cccc(OCCO)c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N02 mock treatment 0.095 0.14039 0.2077 0.059 0.1511 0.2169 -0.045 -0.0085547 -0.0171 0.2353 0.7823 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N03 compound treatment 1.522 1.5674 1.8577 1.0 1.0921 1.5677 1.0 1.0364 2.0666 3.1708 0.9938 3237207 Sulf1.1-A_000199 OCCOc1ccc(CN2CCC[C@H](C2)NS(=O)(=O)c3ccc(cc3)c4ccccc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N04 mock treatment 0.478 0.52339 0.7744 0.316 0.4081 0.5858 0.429 0.46545 0.9281 1.3211 0.9836 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N05 compound treatment 0.5 0.54539 0.8069 0.579 0.6711 0.9633 0.235 0.27145 0.5412 1.3345 0.9754 3237249 Sulf1.1-A_000200 OCCOc1ccc(CN2CCC(CC2)NS(=O)(=O)c3cc(Cl)ccc3Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N06 mock treatment 0.2 0.24539 0.3631 0.125 0.2171 0.3116 0.25 0.28645 0.5711 0.7193 0.9654 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N07 compound treatment 5.478 5.5234 2.6716 3.875 3.9671 2.4385 3.2 3.2364 3.1832 4.7881 0.9937 3237236 Sulf1.1-A_000201 OCCOc1ccc(CN2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N08 mock treatment 0.238 0.28339 0.4193 -0.25 -0.1579 -0.2267 -0.187 -0.15055 -0.3002 -0.0621 -0.1102 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N09 mock treatment -0.45 -0.40461 -0.5986 -0.556 -0.4639 -0.6659 -0.412 -0.37555 -0.7488 -1.1624 -0.9958 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N10 mock treatment 0.1 0.14539 0.2151 -0.053 0.039104 0.0561 0.0 0.036445 0.0727 0.1986 0.8489 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N11 mock treatment -0.792 -0.74661 -1.1047 -0.333 -0.2409 -0.3458 -0.389 -0.35255 -0.703 -1.2433 -0.9181 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N12 mock treatment -0.026 0.019386 0.0287 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.3651 0.7443 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N13 mock treatment -0.955 -0.90961 -1.3458 -0.619 -0.5269 -0.7563 -0.765 -0.72855 -1.4527 -2.0524 -0.9682 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N14 mock treatment 0.0 0.045386 0.0672 -0.333 -0.2409 -0.3458 0.045 0.081445 0.1624 -0.0671 -0.173 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N15 mock treatment -0.48 -0.43461 -0.643 -0.571 -0.4789 -0.6874 -0.444 -0.40755 -0.8126 -1.2373 -0.995 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N16 mock treatment 0.19 0.23539 0.3483 0.235 0.3271 0.4695 0.333 0.36945 0.7366 0.8975 0.9543 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N17 mock treatment -0.84 -0.79461 -1.1757 -0.368 -0.2759 -0.396 -0.353 -0.31655 -0.6312 -1.2718 -0.9137 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N18 mock treatment -0.136 -0.090614 -0.1341 0.063 0.1551 0.2226 0.235 0.27145 0.5412 0.3636 0.6056 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N19 mock treatment -0.348 -0.30261 -0.4477 -0.133 -0.040896 -0.0587 -0.067 -0.030555 -0.0609 -0.3276 -0.7189 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N20 mock treatment 0.238 0.28339 0.4193 -0.375 -0.2829 -0.4061 -0.125 -0.088555 -0.1766 -0.0943 -0.1547 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N21 mock treatment -0.4 -0.35461 -0.5247 -0.111 -0.018896 -0.0271 -0.187 -0.15055 -0.3002 -0.4919 -0.8129 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N22 mock treatment 0.15 0.19539 0.2891 0.158 0.2501 0.359 0.136 0.17245 0.3438 0.5727 0.9959 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N23 mock treatment -1.083 -1.0376 -1.5352 -0.75 -0.6579 -0.9444 -0.722 -0.68555 -1.3669 -2.2208 -0.9817 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 N24 mock treatment 0.0 0.045386 0.0672 0.05 0.1421 0.204 0.105 0.14145 0.282 0.3194 0.9009 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O01 compound treatment 4.478 4.5234 2.5655 6.263 6.3551 2.6753 4.833 4.8694 3.5065 5.0502 0.9898 3237273 Sulf1.1-A_000202 OCCOc1ccc(CN2CC[C@@H](C2)NS(=O)(=O)c3cccc4cccnc34)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O02 compound treatment 1.708 1.7534 1.9419 3.824 3.9161 2.4313 2.882 2.9184 3.0932 4.3107 0.9825 3237426 Sulf1.1-A_000203 COc1ccc(cc1)S(=O)(=O)N[C@@H]2CCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O03 compound treatment 3.273 3.3184 2.3826 3.056 3.1481 2.3042 2.063 2.0994 2.7869 4.3149 0.9964 3237429 Sulf1.1-A_000204 OCCOc1cccc(CN2CC[C@H](C2)NS(=O)(=O)c3cc(Cl)ccc3Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O04 compound treatment 1.773 1.8184 1.9689 1.588 1.6801 1.885 1.067 1.1034 2.1317 3.4558 0.9987 3237432 Sulf1.1-A_000205 Cc1ccccc1S(=O)(=O)N[C@@H]2CCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O05 compound treatment 5.909 5.9544 2.7092 4.833 4.9251 2.5533 3.933 3.9694 3.3513 4.9731 0.9928 3237425 Sulf1.1-A_000206 OCCOc1cccc(CN2CC[C@H](C2)NS(=O)(=O)c3ccc(Cl)cc3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O06 compound treatment 3.125 3.1704 2.3538 2.842 2.9341 2.2609 2.235 2.2714 2.8626 4.317 0.9944 3237304 Sulf1.1-A_000207 OCCOc1cccc(CN2CCC[C@@H](CNS(=O)(=O)c3ccccc3)C2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O07 compound treatment 2.524 2.5694 2.2152 2.316 2.4081 2.1341 2.235 2.2714 2.8626 4.1638 0.9909 3237232 Sulf1.1-A_000208 Cc1ccc(F)cc1S(=O)(=O)NCC2CCN(Cc3ccc(OCCO)cc3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O08 compound treatment 5.042 5.0874 2.6291 6.611 6.7031 2.699 6.706 6.7424 3.7269 5.2279 0.9865 3237328 Sulf1.1-A_000209 CC(C)S(=O)(=O)NC[C@@H]1CCCN(Cc2cccc(OCCO)c2)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O09 compound treatment 4.5 4.5454 2.5682 4.778 4.8701 2.5476 4.75 4.7864 3.4939 4.9708 0.9884 3237366 Sulf1.1-A_000210 COc1ccc(cc1)S(=O)(=O)NCC2CCN(Cc3cccc(OCCO)c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O10 compound treatment 5.348 5.3934 2.6595 4.19 4.2821 2.4802 2.526 2.5624 2.9756 4.6854 0.9971 3237292 Sulf1.1-A_000211 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O11 mock treatment -0.269 -0.22361 -0.3308 -0.238 -0.1459 -0.2094 -0.158 -0.12155 -0.2424 -0.4519 -0.9812 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O12 mock treatment -0.743 -0.69761 -1.0322 -0.333 -0.2409 -0.3458 -0.45 -0.41355 -0.8246 -1.2716 -0.9312 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O13 compound treatment 3.375 3.4204 2.4014 3.556 3.6481 2.3912 2.889 2.9254 3.0953 4.5541 0.9922 3237389 Sulf1.1-A_000212 Cc1nc(cn1C)S(=O)(=O)NC2CCN(Cc3cccc(OCCO)c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O14 compound treatment 7.864 7.9094 2.8399 7.941 8.0331 2.7755 6.75 6.7864 3.731 5.3961 0.9903 3237457 Sulf1.1-A_000213 OCCOc1cccc(CN2CCN(CC2)S(=O)(=O)c3ccc(Cl)cc3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O15 compound treatment 3.045 3.0904 2.3374 2.5 2.5921 2.1823 1.563 1.5994 2.5158 4.0619 0.9983 3237181 Sulf1.1-A_000214 OCCOc1ccc(CN2CCC[C@@H](CNS(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O16 compound treatment 4.545 4.5904 2.5736 4.059 4.1511 2.4634 3.667 3.7034 3.2956 4.8109 0.9913 3237310 Sulf1.1-A_000215 Cc1ccc(F)cc1S(=O)(=O)NC[C@@H]2CCCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O17 compound treatment 3.136 3.1814 2.356 2.882 2.9741 2.2693 2.467 2.5034 2.9541 4.3759 0.9928 3237451 Sulf1.1-A_000216 OCCOc1ccc(CN2CCN(CC2)S(=O)(=O)c3cccc(F)c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O18 compound treatment 2.364 2.4094 2.171 2.278 2.3701 2.1236 1.647 1.6834 2.5677 3.962 0.9962 3237434 Sulf1.1-A_000217 Cc1nc(cn1C)S(=O)(=O)N[C@@H]2CCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O19 compound treatment 3.5 3.5454 2.4235 3.471 3.5631 2.3776 3.625 3.6614 3.2863 4.6693 0.9882 3237263 Sulf1.1-A_000218 COc1ccc(cc1)S(=O)(=O)N[C@H]2CCN(Cc3ccc(OCCO)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O20 compound treatment 1.56 1.6054 1.8758 1.556 1.6481 1.8711 1.353 1.3894 2.3712 3.5323 0.9934 3237300 Sulf1.1-A_000219 OCCOc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3cccc(F)c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O21 compound treatment 3.208 3.2534 2.3701 3.471 3.5631 2.3776 2.941 2.9774 3.1108 4.5371 0.9913 3237461 Sulf1.1-A_000220 OCCOc1cccc(CN2CCN(CC2)S(=O)(=O)c3cc(Cl)ccc3Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O22 compound treatment 2.435 2.4804 2.1911 2.381 2.4731 2.1517 2.111 2.1474 2.8088 4.1289 0.9921 3237237 Sulf1.1-A_000221 Cc1ccccc1S(=O)(=O)NCC2CCN(Cc3ccc(OCCO)cc3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O23 compound treatment 2.25 2.2954 2.1372 1.667 1.7591 1.9179 1.476 1.5124 2.4586 3.7606 0.9948 3237384 Sulf1.1-A_000222 OCCOc1cccc(CN2CCC(CC2)NS(=O)(=O)c3cc(Cl)ccc3Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 O24 compound treatment 5.029 5.0744 2.6277 4.238 4.3301 2.4862 3.947 3.9834 3.3541 4.889 0.9911 3237414 Sulf1.1-A_000223 Cc1nc(cn1C)S(=O)(=O)N[C@H]2CCN(Cc3cccc(OCCO)c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P01 mock treatment -0.12 -0.074614 -0.1104 0.25 0.3421 0.4911 0.105 0.14145 0.282 0.3826 0.6632 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P02 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.0857 0.5465 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P03 mock treatment -0.75 -0.70461 -1.0425 -0.409 -0.3169 -0.4549 -0.222 -0.18555 -0.37 -1.0781 -0.9014 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P04 mock treatment 0.333 0.37839 0.5598 0.056 0.1481 0.2126 0.125 0.16145 0.3219 0.6318 0.9293 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P05 mock treatment -0.52 -0.47461 -0.7022 -0.381 -0.2889 -0.4147 -0.562 -0.52555 -1.0479 -1.2499 -0.9413 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P06 mock treatment 0.185 0.23039 0.3409 0.0 0.092104 0.1322 -0.15 -0.11355 -0.2264 0.1424 0.3312 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P07 mock treatment -0.6 -0.55461 -0.8206 -0.65 -0.5579 -0.8008 -0.5 -0.46355 -0.9243 -1.4698 -0.998 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P08 mock treatment 0.618 0.66339 0.9815 0.048 0.1401 0.2011 0.095 0.13145 0.2621 0.8341 0.8054 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P09 mock treatment 0.093 0.13839 0.2047 -0.167 -0.074896 -0.1075 0.0 0.036445 0.0727 0.0981 0.4047 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P10 mock treatment 0.303 0.34839 0.5155 0.292 0.3841 0.5514 0.222 0.25845 0.5153 0.9134 0.9995 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P11 mock treatment -1.114 -1.0686 -1.5811 -0.75 -0.6579 -0.9444 -0.692 -0.65555 -1.3071 -2.2127 -0.9798 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P12 mock treatment -0.047 -0.0016137 -0.0024 -0.043 0.049104 0.0705 -0.043 -0.0065547 -0.0131 0.0318 0.4429 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P13 mock treatment -0.208 -0.16261 -0.2406 -0.368 -0.2759 -0.396 -0.158 -0.12155 -0.2424 -0.5075 -0.9704 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P14 mock treatment 0.179 0.22439 0.332 0.235 0.3271 0.4695 0.118 0.15445 0.3079 0.6406 0.982 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P15 mock treatment 0.455 0.50039 0.7403 0.05 0.1421 0.204 0.353 0.38945 0.7765 0.9935 0.9097 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P16 mock treatment 0.179 0.22439 0.332 -0.25 -0.1579 -0.2267 0.059 0.095445 0.1903 0.1707 0.3838 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P17 mock treatment -0.815 -0.76961 -1.1387 0.053 0.1451 0.2083 -0.75 -0.71355 -1.4228 -1.3586 -0.7407 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P18 mock treatment 0.222 0.26739 0.3956 -0.053 0.039104 0.0561 0.0 0.036445 0.0727 0.3028 0.7455 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P19 mock treatment -0.52 -0.47461 -0.7022 -0.381 -0.2889 -0.4147 -0.35 -0.31355 -0.6252 -1.0058 -0.9788 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P20 mock treatment 0.086 0.13139 0.1944 0.091 0.1831 0.2628 0.043 0.079445 0.1584 0.3554 0.9784 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P21 mock treatment 0.565 0.61039 0.9031 -0.435 -0.3429 -0.4922 0.0 0.036445 0.0727 0.2792 0.2708 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P22 mock treatment 0.649 0.69439 1.0274 0.214 0.3061 0.4394 0.316 0.35245 0.7027 1.2526 0.9489 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P23 mock treatment -0.95 -0.90461 -1.3384 -0.568 -0.4759 -0.6831 -0.437 -0.40055 -0.7987 -1.6283 -0.9568 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2168 P24 mock treatment 0.255 0.30039 0.4444 -0.174 -0.081896 -0.1176 -0.125 -0.088555 -0.1766 0.0868 0.1762 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A01 compound treatment -0.167 -0.12161 -0.1799 -0.091 0.0011041 0.0016 0.267 0.30345 0.605 0.2464 0.3903 1952677 BCB03_000001 CCCCCCC#Cc1c(C(CC(=O)C)c2ccccc2)c(=O)oc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A02 compound treatment -0.75 -0.70461 -1.0425 -0.467 -0.3749 -0.5381 -0.538 -0.50155 -1.0001 -1.49 -0.9665 3092787 BCB03_000002 CC(C)OC(=O)/C=C\1/C[C@H](O[C@H](O1)c2cccc(c2)C(F)(F)F)c3cccc(c3)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A03 compound treatment -0.053 -0.0076137 -0.0113 0.063 0.1551 0.2226 0.067 0.10345 0.2063 0.2411 0.7939 1952679 BCB03_000003 Clc1ccc2oc(=O)cc(Sc3ccccc3)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A04 compound treatment 0.0 0.045386 0.0672 0.063 0.1551 0.2226 0.188 0.22445 0.4475 0.4257 0.8441 3092788 BCB03_000004 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2ccccc2C(F)(F)F)c3ccccc3C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A05 compound treatment 0.143 0.18839 0.2787 0.412 0.5041 0.7236 -0.187 -0.15055 -0.3002 0.4054 0.4875 1952690 BCB03_000005 COC(=O)CC(C(=O)OC)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A06 compound treatment 1.273 1.3184 1.7256 0.063 0.1551 0.2226 0.214 0.25045 0.4994 1.4131 0.7807 3001175 BCB03_000006 CON(C)C(=O)/C=C/1\C[C@H](O[C@H](O1)c2cccc(Cl)c2)c3cccc(Cl)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A07 compound treatment 0.619 0.66439 0.983 0.063 0.1551 0.2226 0.267 0.30345 0.605 1.0454 0.8893 1952707 BCB03_000007 CCCCSc1cc(=O)oc2cc(OC)ccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A08 compound treatment 0.75 0.79539 1.1768 0.6 0.6921 0.9935 0.2 0.23645 0.4714 1.5252 0.947 3001176 BCB03_000008 CC(C)OC(=O)CC(=O)CC(O)c1ccc(cc1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A09 compound treatment -1.368 -1.3226 -1.9569 -1.118 -1.0259 -1.4726 -0.8 -0.76355 -1.5225 -2.859 -0.9914 1952793 BCB03_000009 FC(F)(F)c1ccc(cc1)C(=O)Oc2ccccc2C#Cc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A10 compound treatment 0.625 0.67039 0.9919 0.267 0.3591 0.5155 0.231 0.26745 0.5333 1.1781 0.9513 3001249 BCB03_000010 CC(C)OC(=O)CC(=O)CC(O)c1cccc(c1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A11 compound treatment 0.565 0.61039 0.9031 0.684 0.7761 1.1141 0.421 0.45745 0.9121 1.6912 0.9951 1952795 BCB03_000011 COC(=O)/C=C/c1cc(OC)cc(C#Cc2ccc(Oc3ccccc3)c(OC)c2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A12 compound treatment 1.143 1.1884 1.6456 0.833 0.9251 1.3279 0.706 0.74245 1.4804 2.5715 0.9962 3001250 BCB03_000012 CC(C)OC(=O)CC(=O)CC(O)c1cccc(C#N)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A13 mock treatment 0.056 0.10139 0.15 -0.056 0.036104 0.0518 0.125 0.16145 0.3219 0.3024 0.8425 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A14 mock treatment -0.053 -0.0076137 -0.0113 -0.062 0.030104 0.0432 0.067 0.10345 0.2063 0.1375 0.6517 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A15 compound treatment -0.684 -0.63861 -0.9449 -0.375 -0.2829 -0.4061 -0.357 -0.32055 -0.6392 -1.149 -0.9489 1952801 BCB03_000013 Oc1ccccc1C#Cc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A16 compound treatment 0.474 0.51939 0.7685 0.467 0.5591 0.8026 0.286 0.32245 0.6429 1.2782 0.9957 3001251 BCB03_000014 CC(C)OC(=O)CC(=O)CC(O)c1ccc(C#N)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A17 compound treatment -0.045 3.8632E-4 6.0E-4 0.188 0.2801 0.4021 -0.067 -0.030555 -0.0609 0.1973 0.4852 1952761 BCB03_000015 COc1ccc(cc1)C(=C2C(=O)Oc3ccccc23)c4ccc(OC)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A18 compound treatment 0.438 0.48339 0.7152 -0.062 0.030104 0.0432 -0.067 -0.030555 -0.0609 0.4027 0.56 3001252 BCB03_000016 COC(=O)C1=CCC(CC1)(C=C)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A19 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.3102 0.8406 1952804 BCB03_000017 COc1cc(CO[Si](C)(C)C(C)(C)C)cc(C#CC2(O)CCCCC2)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A20 compound treatment 0.15 0.19539 0.2891 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.4112 0.9882 3001253 BCB03_000018 COC(=O)/C=C(/CC(O)c1cccc(Cl)c1)\OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A21 compound treatment -0.1 -0.054614 -0.0808 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 0.0252 0.2095 1952805 BCB03_000019 CC(C)(C)[Si](C)(C)OCCNC(=O)c1cc(cc2c(coc12)C(O)(c3ccccc3)c4ccccc4)c5cc(I)cc(I)c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A22 compound treatment 0.1 0.14539 0.2151 -0.1 -0.0078959 -0.0113 -0.062 -0.025555 -0.051 0.0882 0.3986 3001254 BCB03_000020 OC(C/C(=C/C(=O)OCCF)/OCCF)c1cccc(Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A23 compound treatment -0.591 -0.54561 -0.8073 -0.15 -0.057896 -0.0831 -0.263 -0.22655 -0.4517 -0.7749 -0.8343 1952808 BCB03_000021 CCCCCc1cc2ccccc2o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 A24 compound treatment -0.424 -0.37861 -0.5602 -0.421 -0.3289 -0.4721 -0.35 -0.31355 -0.6252 -0.957 -0.9936 3001255 BCB03_000022 CCO/C(=C\C(=O)OC)/CC(O)c1cccc(Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B01 compound treatment 0.35 0.39539 0.585 0.316 0.4081 0.5858 0.056 0.092445 0.1843 0.7824 0.9225 3000770 BCB03_000023 Cc1ccc(cc1)S(=O)(=O)N2C[C@H]([C@@H](C[C@H]2c3ccccc3)Sc4ccccc4)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B02 compound treatment 0.125 0.17039 0.2521 0.105 0.1971 0.2829 0.063 0.099445 0.1983 0.4234 0.9899 3070361 BCB03_000024 CN1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3c5ccc(CO)cc5)c6cccs6)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B03 compound treatment 0.083 0.12839 0.19 0.048 0.1401 0.2011 0.0 0.036445 0.0727 0.2677 0.9361 3000771 BCB03_000025 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B04 compound treatment -0.5 -0.45461 -0.6726 -0.125 -0.032896 -0.0472 0.067 0.10345 0.2063 -0.2965 -0.4205 3189527 BCB03_000026 OCCCC1=CC(C2CC2)N(Cc3cccc(OC(F)(F)F)c3)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B05 compound treatment 0.542 0.58739 0.8691 0.158 0.2501 0.359 0.059 0.095445 0.1903 0.8189 0.8536 3092495 BCB03_000027 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(F)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B06 compound treatment 0.682 0.72739 1.0762 0.375 0.4671 0.6705 0.419 0.45545 0.9081 1.5328 0.9828 3189528 BCB03_000028 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4sc5ccccc5c4Cl)/C(=N\P(=O)(Oc6ccccc6)Oc7ccccc7)/C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B07 compound treatment 0.85 0.89539 1.3248 0.4 0.4921 0.7064 0.357 0.39345 0.7845 1.6256 0.9597 3092496 BCB03_000029 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(OC)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B08 compound treatment -0.81 -0.76461 -1.1313 -0.5 -0.4079 -0.5855 -0.25 -0.21355 -0.4258 -1.237 -0.921 3189529 BCB03_000030 CN1C(=O)C2C(C3C(C4CC4)N(C)C2C=C3c5ccc(CO)cc5)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B09 compound treatment 0.9 0.94539 1.3987 0.353 0.4451 0.6389 0.235 0.27145 0.5412 1.4889 0.9133 3000773 BCB03_000031 CCOC(=O)C1=C[C@H](N([C@H]1c2cccc(Cl)c2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B10 compound treatment -1.15 -1.1046 -1.6343 -1.167 -1.0749 -1.543 -0.875 -0.83855 -1.672 -2.7997 -0.9994 3070364 BCB03_000032 CN1C(=O)C2C(C3C(N(C)C2C=C3CCCO)c4ccc(CN5CCCC5)cc4)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B11 compound treatment 0.36 0.40539 0.5998 0.286 0.3781 0.5428 0.6 0.63645 1.269 1.3923 0.9252 3000774 BCB03_000033 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2Cl)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B12 compound treatment -0.953 -0.90761 -1.3429 -0.429 -0.3369 -0.4836 -0.316 -0.27955 -0.5574 -1.3763 -0.8982 3189532 BCB03_000034 CN/1C(C=C(CCCO)C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4cccs4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B13 mock treatment -0.211 -0.16561 -0.245 0.0 0.092104 0.1322 -0.167 -0.13055 -0.2603 -0.2154 -0.5652 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B14 mock treatment -0.87 -0.82461 -1.2201 -1.0 -0.9079 -1.3032 -0.812 -0.77555 -1.5464 -2.3496 -0.9948 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B15 compound treatment 1.238 1.2834 1.7049 0.45 0.5421 0.7782 0.5 0.53645 1.0696 2.0512 0.9505 3000775 BCB03_000035 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B16 compound treatment -0.053 -0.0076137 -0.0113 0.176 0.2681 0.3849 0.286 0.32245 0.6429 0.5869 0.7831 3189533 BCB03_000036 CC1C=C(CCCO)C/C(=N/P(=O)(Oc2ccccc2)Oc3ccccc3)/N1Cc4cccc(OC(F)(F)F)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B17 compound treatment 0.636 0.68139 1.0081 0.632 0.7241 1.0394 0.067 0.10345 0.2063 1.3012 0.8897 3092507 BCB03_000037 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(OC)cc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B18 compound treatment -0.714 -0.66861 -0.9892 -0.375 -0.2829 -0.4061 0.0 0.036445 0.0727 -0.7636 -0.7125 3189534 BCB03_000038 CN1C(=O)C2C(C3C(N(Cc4sc5ccccc5c4Cl)C2C=C3CCCO)c6ccc(CN7CCCC7)cc6)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B19 compound treatment 1.579 1.6244 1.8847 0.6 0.6921 0.9935 0.714 0.75045 1.4963 2.5256 0.9701 3092508 BCB03_000039 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(C#N)cc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B20 compound treatment -0.095 -0.049614 -0.0734 -0.062 0.030104 0.0432 0.133 0.16945 0.3379 0.1776 0.5098 3070367 BCB03_000040 CC1C2C3C(C(C=C2CCCO)N1Cc4cccc(OC(F)(F)F)c4)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B21 compound treatment 1.571 1.6164 1.881 1.0 1.0921 1.5677 0.563 0.59945 1.1952 2.6811 0.984 3000857 BCB03_000041 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(F)cc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B22 compound treatment -0.7 -0.65461 -0.9685 -0.611 -0.5189 -0.7449 -0.25 -0.21355 -0.4258 -1.2351 -0.9545 3189537 BCB03_000042 CN1C(=O)C2C(C3C(N(C)C2C=C3c4ccc(CO)cc4)c5cccs5)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B23 compound treatment 1.154 1.1994 1.6527 0.619 0.7111 1.0208 0.579 0.61545 1.2271 2.252 0.9801 3000858 BCB03_000043 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(Cl)c(Cl)c2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 B24 compound treatment -0.674 -0.62861 -0.9301 -0.045 0.047104 0.0676 -0.05 -0.013555 -0.027 -0.5135 -0.5505 3189538 BCB03_000044 CN1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3CCCO)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C01 compound treatment 0.36 0.40539 0.5998 0.294 0.3861 0.5542 0.353 0.38945 0.7765 1.1146 0.9891 1952809 BCB03_000045 CC(=O)Oc1ccccc1C#Cc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C02 compound treatment 0.714 0.75939 1.1236 0.353 0.4451 0.6389 0.25 0.28645 0.5711 1.3473 0.9535 3092872 BCB03_000046 FCCOC(=O)C1=CCC(O1)c2cccc(Cl)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C03 compound treatment 0.227 0.27239 0.403 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.4281 0.9077 1952811 BCB03_000047 CC(C)(C)[Si](C)(C)Oc1ccc(C#C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C04 compound treatment 0.619 0.66439 0.983 0.647 0.7391 1.061 0.714 0.75045 1.4963 2.044 0.9822 3000746 BCB03_000048 CC(C)OC(=O)C1=CCC(O1)c2cccc(Cl)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C05 compound treatment 2.087 2.1324 2.0849 1.091 1.1831 1.6273 0.933 0.96945 1.933 3.2593 0.9949 1952813 BCB03_000049 OCCCC#Cc1cc(O)cc(Cl)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C06 compound treatment 0.458 0.50339 0.7448 2.0 2.0921 2.0393 1.133 1.1694 2.1922 2.873 0.9312 3000748 BCB03_000050 CCOC(=O)C1=CCC(O1)c2cccc(Cl)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C07 compound treatment -0.409 -0.36361 -0.538 0.125 0.2171 0.3116 0.125 0.16145 0.3219 0.0552 0.0788 1952814 BCB03_000051 CC(=O)Cc1c(Cl)cc(cc1I)C(=O)NCCO[Si](C)(C)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C08 compound treatment 0.64 0.68539 1.0141 0.111 0.2031 0.2915 0.353 0.38945 0.7765 1.2021 0.9176 3000750 BCB03_000052 COC(=O)C1=CCC(O1)c2cccc(Cl)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C09 compound treatment 0.87 0.91539 1.3544 0.722 0.8141 1.1686 0.625 0.66145 1.3189 2.2181 0.998 1952821 BCB03_000053 CC(C)(C)[Si](C)(C)COCNC(=O)C1CC2C3C(OC2C(Cl)C1)C4(CCCC4)OC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C10 compound treatment 0.435 0.48039 0.7108 0.3 0.3921 0.5628 0.222 0.25845 0.5153 1.0328 0.9904 2065163 BCB03_000054 CCOC(=O)/C=C/c1ccccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C11 mock treatment 0.214 0.25939 0.3838 0.3 0.3921 0.5628 0.333 0.36945 0.7366 0.9718 0.9686 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C12 mock treatment 1.188 1.2334 1.6743 0.3 0.3921 0.5628 0.647 0.68345 1.3627 2.0784 0.9316 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C13 compound treatment -0.3 -0.25461 -0.3767 -0.125 -0.032896 -0.0472 -0.062 -0.025555 -0.051 -0.2742 -0.7157 1952823 BCB03_000055 C#Cc1ccccc1Oc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C14 compound treatment 0.5 0.54539 0.8069 0.133 0.2251 0.3231 0.214 0.25045 0.4994 0.9407 0.9384 3000752 BCB03_000056 CCOC(=O)/C=C/c1cc(F)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C15 mock treatment 0.273 0.31839 0.4711 0.059 0.1511 0.2169 0.2 0.23645 0.4714 0.6694 0.9551 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C16 mock treatment 0.636 0.68139 1.0081 0.235 0.3271 0.4695 0.286 0.32245 0.6429 1.2243 0.9531 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C17 compound treatment 0.304 0.34939 0.5169 0.636 0.7281 1.0452 0.357 0.39345 0.7845 1.3548 0.964 1952825 BCB03_000057 CCCC(C)(O)C#Cc1cc(cc(C(=O)NCCO[Si](C)(C)C(C)(C)C)c1OC(=O)C)c2cc(F)cc(F)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C18 compound treatment 0.885 0.93039 1.3766 0.75 0.8421 1.2088 0.5 0.53645 1.0696 2.1102 0.9947 3000753 BCB03_000058 CCOC(=O)/C=C/c1cc(ccc1O)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C19 compound treatment 1.308 1.3534 1.7458 1.333 1.4251 1.7652 1.2 1.2364 2.2501 3.3262 0.9927 1952828 BCB03_000059 CCc1cc(OC)c(O)c(C#CC(O)c2ccccc2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C20 compound treatment 0.087 0.13239 0.1959 0.222 0.3141 0.4509 -0.125 -0.088555 -0.1766 0.2715 0.5197 3000754 BCB03_000060 CCOC(=O)/C=C/c1cccc(OC)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C21 compound treatment 0.667 0.71239 1.054 0.048 0.1401 0.2011 0.118 0.15445 0.3079 0.9024 0.8084 1952829 BCB03_000061 O=C(/C(=C\c1ccccc1)/c2cccc(c2)S(=O)=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C22 compound treatment -0.409 -0.36361 -0.538 -0.2 -0.1079 -0.1549 -0.111 -0.074555 -0.1487 -0.4859 -0.8388 3000755 BCB03_000062 CCOC(=O)/C=C/c1cccc(C)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C23 compound treatment -0.542 -0.49661 -0.7348 -0.412 -0.3199 -0.4592 -0.389 -0.35255 -0.703 -1.0952 -0.9816 1952832 BCB03_000063 CCc1cc(OC)c(O)c(C#CC(C)(O)C=C)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 C24 compound treatment -0.094 -0.048614 -0.0719 0.15 0.2421 0.3475 0.118 0.15445 0.3079 0.3369 0.717 3000762 BCB03_000064 CCOC(=O)/C=C/c1ccccc1OC(=O)C#CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D01 compound treatment 1.545 1.5904 1.8687 0.889 0.9811 1.4083 0.95 0.98645 1.9669 3.0276 0.9904 3000859 BCB03_000065 CCOC(=O)C1=C[C@H](N([C@H]1c2cccc(Cl)c2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D02 compound treatment -0.172 -0.12661 -0.1873 0.333 0.4251 0.6102 -0.111 -0.074555 -0.1487 0.1583 0.2416 3189665 BCB03_000066 OCCCC1=CC(N(Cc2cccc(OC(F)(F)F)c2)/C(=N\P(=O)(Oc3ccccc3)Oc4ccccc4)/C1)c5ccc(CN6CCCC6)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D03 compound treatment 1.481 1.5264 1.8376 0.474 0.5661 0.8126 0.706 0.74245 1.4804 2.3848 0.9556 3092513 BCB03_000067 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2Cl)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D04 compound treatment -0.5 -0.45461 -0.6726 -0.15 -0.057896 -0.0831 -0.111 -0.074555 -0.1487 -0.5221 -0.7525 3189666 BCB03_000068 OCCCC1=CC(C2CC2)N(Cc3cc4OCOc4cc3Br)/C(=N\P(=O)(Oc5ccccc5)Oc6ccccc6)/C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D05 compound treatment 0.385 0.43039 0.6368 0.056 0.1481 0.2126 -0.059 -0.022555 -0.045 0.4644 0.6902 3092514 BCB03_000069 CCOC(=O)C1=C[C@H](N([C@H]1c2cccc3ccccc23)S(=O)(=O)c4ccc(C)cc4)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D06 compound treatment -0.407 -0.36161 -0.535 -0.15 -0.057896 -0.0831 -0.111 -0.074555 -0.1487 -0.4427 -0.7885 3189668 BCB03_000070 OCCCC1=CC(N(Cc2sc3ccccc3c2Cl)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6ccc(CN7CCCC7)cc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D07 compound treatment 1.4 1.4454 1.7961 0.179 0.2711 0.3892 0.5 0.53645 1.0696 1.8792 0.8838 3000861 BCB03_000071 CCOC(=O)C1=C[C@@H](C(C)C)N([C@H]1c2ccc(cc2)C(F)(F)F)S(=O)(=O)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D08 compound treatment 0.485 0.53039 0.7847 -0.545 -0.4529 -0.6501 -0.174 -0.13755 -0.2743 -0.0806 -0.0764 3189669 BCB03_000072 CN1C(=O)C2C(C3C(C4CC4)N(Cc5cc6OCOc6cc5Br)C2C=C3CCCO)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D09 compound treatment 0.828 0.87339 1.2922 1.125 1.2171 1.6484 0.955 0.99145 1.9768 2.8391 0.9858 3092596 BCB03_000073 CCOC(=O)C1=C[C@@H](C(C)C)N([C@H]1c2ccc(cc2)C(C)C)S(=O)(=O)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D10 compound treatment -1.0 -0.95461 -1.4124 -0.935 -0.8429 -1.2099 -0.389 -0.35255 -0.703 -1.9199 -0.9656 3189670 BCB03_000074 NC(=O)N1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6ccc(CN7CCCC7)cc6)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D11 mock treatment -0.088 -0.042614 -0.063 -0.667 -0.5749 -0.8252 -0.023 0.013445 0.0268 -0.4974 -0.6006 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D12 mock treatment -2.292 -2.2466 -3.324 -1.615 -1.5229 -2.1861 -1.29 -1.2536 -2.4995 -4.6243 -0.9842 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D13 compound treatment 1.364 1.4094 1.7768 0.556 0.6481 0.9303 0.368 0.40445 0.8064 2.0286 0.9384 3000869 BCB03_000075 CCOC(=O)C1=C[C@@H](C(C)C)N([C@H]1c2ccccc2F)S(=O)(=O)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D14 compound treatment -0.667 -0.62161 -0.9197 -0.294 -0.2019 -0.2898 -0.389 -0.35255 -0.703 -1.1042 -0.9253 3070434 BCB03_000076 NC(=O)N1C(=O)C2C(C3C(N(Cc4sc5ccccc5c4Cl)C2C=C3CCCO)c6ccc(CN7CCCC7)cc6)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D15 mock treatment 0.148 0.19339 0.2861 0.105 0.1971 0.2829 0.294 0.33045 0.6589 0.7089 0.9183 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D16 mock treatment -1.444 -1.3986 -2.0693 -1.105 -1.0129 -1.454 -0.895 -0.85855 -1.7119 -3.0225 -0.9897 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D17 compound treatment 0.12 0.16539 0.2447 -0.158 -0.065896 -0.0946 -0.059 -0.022555 -0.045 0.0607 0.228 3000870 BCB03_000077 CCOC(=O)C1=C[C@@H](CC)N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D18 compound treatment -0.115 -0.069614 -0.103 -0.05 0.042104 0.0604 0.0 0.036445 0.0727 0.0174 0.1244 3189673 BCB03_000078 NC(=O)N1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5cccs5)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D19 compound treatment -0.107 -0.061614 -0.0912 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0657 0.3725 3092599 BCB03_000079 CCOC(=O)C1=CCN(C1c2ccccc2)S(=O)(=O)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D20 compound treatment 0.452 0.49739 0.7359 0.5 0.5921 0.8499 0.565 0.60145 1.1992 1.608 0.9782 3189674 BCB03_000080 OCc1ccc(cc1)C2=CC(N(Cc3cccc(OC(F)(F)F)c3)CC2)c4cccs4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D21 compound treatment 0.359 0.40439 0.5983 0.0 0.092104 0.1322 0.043 0.079445 0.1584 0.5132 0.8109 3092600 BCB03_000081 CCC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D22 compound treatment 0.633 0.67839 1.0037 1.194 1.2861 1.6894 1.368 1.4044 2.3823 2.9303 0.9489 3070436 BCB03_000082 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3c7ccc(CO)cc7)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D23 compound treatment 0.291 0.33639 0.4977 0.484 0.5761 0.827 0.51 0.54645 1.0896 1.3939 0.9576 3092601 BCB03_000083 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 D24 compound treatment 5.313 5.3584 2.6561 8.478 8.5701 2.8012 5.591 5.6274 3.6085 5.2341 0.9905 3070437 BCB03_000084 CN1CCC(=CC1C2CC2)CCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E01 mock treatment 0.167 0.21239 0.3142 0.0 0.092104 0.1322 0.267 0.30345 0.605 0.6071 0.8742 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E02 mock treatment 0.053 0.098386 0.1456 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 0.0763 0.463 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E03 mock treatment 0.1 0.14539 0.2151 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.2947 0.9267 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E04 compound treatment -0.2 -0.15461 -0.2288 0.133 0.2251 0.3231 0.267 0.30345 0.605 0.4038 0.5585 3093836 BCB03_000085 CCOC(=O)[C@H]1CC=C2[C@@H]1c3ccccc3OC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E05 compound treatment 0.227 0.27239 0.403 0.313 0.4051 0.5815 0.125 0.16145 0.3219 0.7543 0.9704 1952837 BCB03_000086 COCCNC(=O)c1ccc(c(C#CC(C)(O)CC(C)C)c1O)c2cc(F)cc(F)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E06 compound treatment -0.091 -0.045614 -0.0675 -0.062 0.030104 0.0432 -0.133 -0.096555 -0.1925 -0.1252 -0.6002 3000764 BCB03_000087 CCOC(=O)[C@H]1CC=C2[C@@H]1c3cc(Br)ccc3OC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E07 compound treatment -0.25 -0.20461 -0.3027 -0.056 0.036104 0.0518 0.067 0.10345 0.2063 -0.0258 -0.0697 1952838 BCB03_000088 COc1cc(CO[Si](C)(C)C(C)(C)C)cc(C#CC2(O)CCC3C2CC4Cc5cc(O)ccc5C43)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E08 compound treatment 0.13 0.17539 0.2595 0.158 0.2501 0.359 -0.059 -0.022555 -0.045 0.3311 0.7437 3000765 BCB03_000089 CCOC(=O)/C=C/c1cc(Br)ccc1OC(=O)C#CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E09 mock treatment 0.048 0.093386 0.1382 -0.111 -0.018896 -0.0271 -0.267 -0.23055 -0.4597 -0.2013 -0.4187 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E10 mock treatment 0.238 0.28339 0.4193 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.4043 0.8533 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E11 compound treatment -0.091 -0.045614 -0.0675 -0.1 -0.0078959 -0.0113 -0.158 -0.12155 -0.2424 -0.1854 -0.7363 1952839 BCB03_000090 Oc1ccccc1C#CC#Cc2ccccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E12 compound treatment -0.108 -0.062614 -0.0926 0.0 0.092104 0.1322 -0.15 -0.11355 -0.2264 -0.1079 -0.3879 3000766 BCB03_000091 O=c1oc2ccccc2cc1C#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E13 compound treatment 0.176 0.22139 0.3276 0.294 0.3861 0.5542 0.2 0.23645 0.4714 0.7813 0.9791 1952842 BCB03_000092 COC(=O)Cc1cc(cc(I)c1O)c2cc(F)cc(I)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E14 compound treatment 0.053 0.098386 0.1456 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.4326 0.8468 3000767 BCB03_000093 Cn1c2C3NC(C(=O)c2c4ccccc14)C(C)(C=C3)C(=O)OCc5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E15 compound treatment 0.0 0.045386 0.0672 -0.062 0.030104 0.0432 0.071 0.10745 0.2142 0.1874 0.8197 2065685 BCB03_000094 CCOCOc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OCOCC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E16 compound treatment 0.095 0.14039 0.2077 0.125 0.2171 0.3116 0.067 0.10345 0.2063 0.4189 0.9798 3000768 BCB03_000095 [O-][N+](=O)c1ccccc1S(=O)(=O)N2C3CC=C(C2C(=O)c4c3[nH]c5ccccc45)C(=O)OCc6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E17 mock treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.206 0.8639 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E18 mock treatment 0.023 0.068386 0.1012 -0.059 0.033104 0.0475 -0.062 -0.025555 -0.051 0.0564 0.4594 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E19 compound treatment -0.391 -0.34561 -0.5114 0.368 0.4601 0.6605 0.25 0.28645 0.5711 0.4158 0.411 2065729 BCB03_000096 CCOCOc1cc(OCOCC)c2C(=O)CC(Oc2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E20 compound treatment 0.087 0.13239 0.1959 0.2 0.2921 0.4193 0.235 0.27145 0.5412 0.6677 0.9376 3093843 BCB03_000097 CCOC(=O)C1=CC[C@@H]2[C@H]1C(=O)N(C2=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E21 compound treatment 0.05 0.095386 0.1411 0.059 0.1511 0.2169 -0.067 -0.030555 -0.0609 0.1715 0.6452 1952773 BCB03_000098 CCCNC(=O)c1cc(cc2c3C(=O)OC4(CCCC4)c3oc12)c5cc(F)cc(F)c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E22 compound treatment 0.15 0.19539 0.2891 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.3577 0.9548 3000776 BCB03_000099 CCOC(=O)C1=CC[C@@H]2[C@H]1C(=O)N(CC)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E23 compound treatment -0.19 -0.14461 -0.214 0.158 0.2501 0.359 0.211 0.24745 0.4934 0.3686 0.5701 1952780 BCB03_000100 COc1cccc(c1)c2c(oc3ccccc23)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 E24 compound treatment 0.063 0.10839 0.1604 0.05 0.1421 0.204 0.2 0.23645 0.4714 0.4825 0.8967 3000848 BCB03_000101 CCOC(=O)[C@H]1[C@H](C[C@@H]2[C@H]1C(=O)N(CC)C2=O)Sc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F01 mock treatment 0.15 0.19539 0.2891 -0.167 -0.074896 -0.1075 -0.118 -0.081555 -0.1626 0.0109 0.0314 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F02 mock treatment -1.217 -1.1716 -1.7335 -0.81 -0.7179 -1.0305 -0.625 -0.58855 -1.1735 -2.2733 -0.9743 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F03 compound treatment 0.273 0.31839 0.4711 -0.211 -0.1189 -0.1707 0.0 0.036445 0.0727 0.2154 0.4254 3000874 BCB03_000102 Cc1ccc(cc1)[C@@H]2N(CC=C2C(=O)O)S(=O)(=O)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F04 compound treatment 0.85 0.89539 1.3248 1.063 1.1551 1.6095 0.643 0.67945 1.3547 2.4763 0.996 3187712 BCB03_000103 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)CC1)c4ccc(CN5CCCC5)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F05 compound treatment -0.261 -0.21561 -0.319 -0.875 -0.7829 -1.1238 -0.214 -0.17755 -0.354 -1.0374 -0.8499 3092602 BCB03_000104 C[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F06 compound treatment -0.9 -0.85461 -1.2644 -0.75 -0.6579 -0.9444 0.0 0.036445 0.0727 -1.2333 -0.7806 3187713 BCB03_000105 CN1C(C2CC2)C3C4C(C1C=C3c5ccc(CO)cc5)C(=O)N(C(=O)N)C4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F07 compound treatment 0.45 0.49539 0.733 0.333 0.4251 0.6102 0.133 0.16945 0.3379 0.9705 0.9592 3092680 BCB03_000106 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F08 compound treatment -0.3 -0.25461 -0.3767 -0.125 -0.032896 -0.0472 -0.2 -0.16355 -0.3261 -0.433 -0.8652 3187714 BCB03_000107 OCCCC1=CC(C2CC2)N(Cc3cc4OCOc4cc3Br)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F09 mock treatment 0.0 0.045386 0.0672 -0.176 -0.083896 -0.1204 -0.25 -0.21355 -0.4258 -0.2766 -0.618 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F10 mock treatment -0.8 -0.75461 -1.1165 -0.778 -0.6859 -0.9846 -0.937 -0.90055 -1.7956 -2.2498 -0.9646 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F11 compound treatment 0.241 0.28639 0.4237 0.095 0.1871 0.2686 0.222 0.25845 0.5153 0.6972 0.9695 3092681 BCB03_000108 CCC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F12 compound treatment -1.25 -1.2046 -1.7823 -0.591 -0.4989 -0.7161 -0.55 -0.51355 -1.024 -2.0337 -0.9343 3070498 BCB03_000109 CC1C=C(CCCO)CCN1Cc2cccc(OC(F)(F)F)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F13 compound treatment -0.2 -0.15461 -0.2288 -0.053 0.039104 0.0561 -0.318 -0.28155 -0.5614 -0.4238 -0.6961 3000959 BCB03_000110 CC(C)[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F14 compound treatment 0.407 0.45239 0.6693 1.238 1.3301 1.7143 0.941 0.97745 1.9489 2.5014 0.9332 3070499 BCB03_000111 CN1CCC(=CC1c2cccs2)c3ccc(CO)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F15 compound treatment 0.909 0.95439 1.4121 0.444 0.5361 0.7696 0.4 0.43645 0.8702 1.762 0.9636 3092683 BCB03_000112 Cc1ccc(cc1)[C@@H]2N([C@@H](C=C2C(=O)O)C(C)(C)C)S(=O)(=O)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F16 compound treatment -0.81 -0.76461 -1.1313 -0.562 -0.4699 -0.6745 -0.357 -0.32055 -0.6392 -1.4116 -0.9642 3187718 BCB03_000113 CN1C(C2C3C(C1C=C2CCCO)C(=O)N(C(=O)N)C3=O)c4cccs4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F17 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.0799 0.4986 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F18 mock treatment -0.9 -0.85461 -1.2644 -0.533 -0.4409 -0.6329 -0.267 -0.23055 -0.4597 -1.3608 -0.9153 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F19 compound treatment 0.286 0.33139 0.4903 0.375 0.4671 0.6705 0.133 0.16945 0.3379 0.8653 0.9649 3092684 BCB03_000114 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F20 compound treatment 1.579 1.6244 1.8847 1.188 1.2801 1.6859 1.067 1.1034 2.1317 3.2922 0.9954 3187719 BCB03_000115 OCCCC1=CC(N(Cc2sc3ccccc3c2Cl)CC1)c4ccc(CN5CCCC5)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F21 compound treatment 0.227 0.27239 0.403 -0.111 -0.018896 -0.0271 -0.25 -0.21355 -0.4258 -0.0288 -0.0491 3000962 BCB03_000116 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C#N)cc3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F22 compound treatment 1.05 1.0954 1.5827 1.059 1.1511 1.6069 0.875 0.91145 1.8173 2.8908 0.998 3187720 BCB03_000117 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4sc5ccccc5c4Cl)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F23 compound treatment 0.13 0.17539 0.2595 -0.1 -0.0078959 -0.0113 0.176 0.21245 0.4236 0.3878 0.7805 3092686 BCB03_000118 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(OC)cc3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 F24 compound treatment -1.705 -1.6596 -2.4555 -1.091 -0.9989 -1.4339 -0.789 -0.75255 -1.5005 -3.1118 -0.9679 3070502 BCB03_000119 CN1C(C2C3C(C1C=C2c4ccc(CO)cc4)C(=O)N(C(=O)N)C3=O)c5cccs5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G01 compound treatment 0.227 0.27239 0.403 0.056 0.1481 0.2126 -0.059 -0.022555 -0.045 0.3295 0.7196 3107406 BCB03_000120 COC(=O)/C=C/c1cc(OC)c2oc(c(C)c2c1)c3ccccc3.c1ccsc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G02 compound treatment 0.75 0.79539 1.1768 0.533 0.6251 0.8973 0.357 0.39345 0.7845 1.6504 0.9854 3000850 BCB03_000121 OC(=O)C1=CC[C@@H]2[C@H]1C(=O)N(C2=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G03 mock treatment 0.364 0.40939 0.6057 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.5497 0.8381 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G04 mock treatment 0.0 0.045386 0.0672 0.125 0.2171 0.3116 0.133 0.16945 0.3379 0.4138 0.8907 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G05 compound treatment 0.238 0.28339 0.4193 0.438 0.5301 0.7609 0.286 0.32245 0.6429 1.0526 0.9739 1952785 BCB03_000122 CCc1cc(OC)c2oc(c(C(=O)c3ccccc3)c2c1)c4ccc(Oc5ccccc5)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G06 compound treatment 0.154 0.19939 0.295 0.235 0.3271 0.4695 0.188 0.22445 0.4475 0.6998 0.982 3092501 BCB03_000123 OC(=O)[C@H]1[C@H](C[C@@H]2[C@H]1C(=O)N(C2=O)c3ccccc3)Sc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G07 compound treatment 0.933 0.97839 1.4476 0.938 1.0301 1.4787 0.75 0.78645 1.5681 2.5948 0.9994 1952788 BCB03_000124 CCc1cc(OC)c2oc(c(C(=O)c3ccc(OC)cc3)c2c1)c4ccc(Oc5ccccc5)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G08 compound treatment -0.045 3.8632E-4 6.0E-4 0.235 0.3271 0.4695 0.188 0.22445 0.4475 0.5298 0.8168 3092502 BCB03_000125 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G09 compound treatment 1.172 1.2174 1.6642 0.1 0.1921 0.2758 0.588 0.62445 1.2451 1.8389 0.8771 2065776 BCB03_000126 Cc1ccc(SC2(CC(=O)N(Cc3ccccc3)C2c4ccccc4I)C(=O)NCc5ccccc5)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G10 compound treatment 0.13 0.17539 0.2595 0.0 0.092104 0.1322 0.167 0.20345 0.4056 0.4604 0.9219 3000853 BCB03_000127 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G11 compound treatment 1.607 1.6524 1.8975 1.211 1.3031 1.6991 0.789 0.82545 1.6459 3.0268 0.9981 1034979 BCB03_000128 c1c(cn2ccccc12)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G12 compound treatment -0.187 -0.14161 -0.2095 0.05 0.1421 0.204 0.167 0.20345 0.4056 0.231 0.4619 3000854 BCB03_000129 CCOC(=O)C1=CC[C@H](N([C@H]1c2cccc(OC)c2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G13 compound treatment 0.087 0.13239 0.1959 0.111 0.2031 0.2915 0.25 0.28645 0.5711 0.6112 0.9115 2065809 BCB03_000130 COC(=O)Cc1cn[nH]c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G14 compound treatment 0.857 0.90239 1.3351 0.375 0.4671 0.6705 0.462 0.49845 0.9939 1.7318 0.9651 3000855 BCB03_000131 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G15 compound treatment 1.318 1.3634 1.7514 0.563 0.6551 0.9404 0.429 0.46545 0.9281 2.0899 0.9526 2065826 BCB03_000132 CC(C(=O)O)c1ccccc1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G16 compound treatment -0.048 -0.0026137 -0.0039 0.063 0.1551 0.2226 0.071 0.10745 0.2142 0.25 0.8091 3000862 BCB03_000133 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2C)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G17 compound treatment 0.5 0.54539 0.8069 0.25 0.3421 0.4911 0.143 0.17945 0.3578 0.956 0.9464 2065840 BCB03_000134 CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)c1cccnc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G18 compound treatment 0.148 0.19339 0.2861 -0.118 -0.025896 -0.0372 -0.125 -0.088555 -0.1766 0.0418 0.1235 3000863 BCB03_000135 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)C[Si](C)(C)C)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G19 mock treatment -0.172 -0.12661 -0.1873 0.125 0.2171 0.3116 -0.062 -0.025555 -0.051 0.0424 0.1154 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G20 mock treatment 0.318 0.36339 0.5376 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.3573 0.6427 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G21 compound treatment 0.0 0.045386 0.0672 0.211 0.3031 0.4351 0.222 0.25845 0.5153 0.5875 0.8668 2065855 BCB03_000136 CCOC(=O)CC(C(=O)OCC)c1cccnc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G22 compound treatment 0.125 0.17039 0.2521 0.238 0.3301 0.4739 0.263 0.29945 0.5971 0.7638 0.9514 3092589 BCB03_000137 CCOC(=O)C1=CC[C@H](N([C@H]1/C=C/c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G23 compound treatment 1.607 1.6524 1.8975 1.737 1.8291 1.9456 1.158 1.1944 2.2142 3.4972 0.9976 2065872 BCB03_000138 CCOC(=O)/C(=C/1\NSc2ccccc12)/C#N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 G24 compound treatment 1.613 1.6584 1.9003 1.0 1.0921 1.5677 0.895 0.93145 1.8572 3.0745 0.9966 3092590 BCB03_000139 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C#N)cc2)S(=O)(=O)c3ccc(C)cc3)c4cccc(Cl)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H01 compound treatment 0.111 0.15639 0.2314 0.167 0.2591 0.3719 -0.111 -0.074555 -0.1487 0.2625 0.5675 3092687 BCB03_000140 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3cccc(Cl)c3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H02 compound treatment -0.933 -0.88761 -1.3133 -0.111 -0.018896 -0.0271 -0.118 -0.081555 -0.1626 -0.8678 -0.6556 3187850 BCB03_000141 OCCCC1=CC(C2CC2)N(Cc3cccc(OC(F)(F)F)c3)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H03 mock treatment 0.556 0.60139 0.8898 0.5 0.5921 0.8499 0.294 0.33045 0.6589 1.3848 0.9921 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H04 mock treatment -1.423 -1.3776 -2.0383 -1.053 -0.9609 -1.3793 -0.455 -0.41855 -0.8346 -2.455 -0.9447 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H05 compound treatment -0.089 -0.043614 -0.0645 0.105 0.1971 0.2829 -0.056 -0.019555 -0.039 0.1036 0.3538 3092697 BCB03_000142 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c3ccccc3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H06 compound treatment -1.148 -1.1026 -1.6314 -0.789 -0.6969 -1.0004 -0.857 -0.82055 -1.6361 -2.464 -0.9787 3187852 BCB03_000143 CN1C(C2C3C(C1C=C2CCCO)C(=O)N(C(=O)N)C3=O)c4ccc(CN5CCCC5)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H07 compound treatment 0.129 0.17439 0.258 0.0 0.092104 0.1322 -0.136 -0.099555 -0.1985 0.1107 0.315 3092698 BCB03_000144 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccco3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H08 compound treatment -0.629 -0.58361 -0.8635 -0.308 -0.2159 -0.3099 -0.217 -0.18055 -0.36 -0.8853 -0.8983 3187853 BCB03_000145 CC1C2C3C(C(C=C2CCCO)N1Cc4cccc(OC(F)(F)F)c4)C(=O)N(C(=O)N)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H09 compound treatment -0.048 -0.0026137 -0.0039 0.286 0.3781 0.5428 0.167 0.20345 0.4056 0.5453 0.8048 3092699 BCB03_000146 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3cccc4ccccc34)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H10 compound treatment -0.242 -0.19661 -0.2909 0.758 0.8501 1.2203 0.857 0.89345 1.7814 1.5651 0.7183 3070552 BCB03_000147 OCCCC1=CC(C2CC2)N(Cc3sc4ccccc4c3Cl)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H11 compound treatment -0.108 -0.062614 -0.0926 0.053 0.1451 0.2083 -0.073 -0.036555 -0.0729 0.0247 0.1032 3092700 BCB03_000148 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(Br)cc3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H12 compound treatment -1.102 -1.0566 -1.5633 2.679 2.7711 2.2251 2.391 2.4274 2.9253 2.071 0.5185 3070553 BCB03_000149 CN1CCC(=CC1c2cccs2)CCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H13 compound treatment 0.154 0.19939 0.295 0.056 0.1481 0.2126 0.222 0.25845 0.5153 0.5906 0.9364 3000975 BCB03_000150 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(cc3)C(C)C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H14 compound treatment -0.379 -0.33361 -0.4936 0.0 0.092104 0.1322 0.105 0.14145 0.282 -0.0458 -0.0785 3187856 BCB03_000151 OCCCC1=CC(N(Cc2cccc(OC(F)(F)F)c2)CC1)c3cccs3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H15 compound treatment 0.037 0.082386 0.1219 -0.095 -0.0028959 -0.0042 0.0 0.036445 0.0727 0.1099 0.7743 3000976 BCB03_000152 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](C=C([C@@H]2c3ccccc3)C(=O)O)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H16 compound treatment 0.481 0.52639 0.7788 0.524 0.6161 0.8844 -0.682 -0.64555 -1.2872 0.2171 0.1244 3187857 BCB03_000153 NC(=O)N1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5ccc(CN6CCCC6)cc5)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H17 compound treatment -0.093 -0.047614 -0.0704 0.316 0.4081 0.5858 0.056 0.092445 0.1843 0.404 0.6535 3092773 BCB03_000154 CC(C)[C@@H]1[C@@H](Sc2ccccc2)[C@H]([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H18 compound treatment 0.794 0.83939 1.2419 0.45 0.5421 0.7782 0.067 0.10345 0.2063 1.2854 0.8685 3070555 BCB03_000155 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4cc5OCOc5cc4Br)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H19 mock treatment -0.086 -0.040614 -0.0601 -0.095 -0.0028959 -0.0042 -0.182 -0.14555 -0.2902 -0.2047 -0.6904 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H20 mock treatment -1.316 -1.2706 -1.8799 -0.652 -0.5599 -0.8037 -0.913 -0.87655 -1.7478 -2.5585 -0.9512 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H21 compound treatment 0.217 0.26239 0.3882 0.107 0.1991 0.2858 0.25 0.28645 0.5711 0.7189 0.9619 3092774 BCB03_000156 CC[C@@H]1C(Sc2ccccc2)C([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H22 compound treatment -0.327 -0.28161 -0.4167 0.121 0.2131 0.3059 0.174 0.21045 0.4196 0.1783 0.2678 3070556 BCB03_000157 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3CCCO)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H23 compound treatment 0.93 0.97539 1.4431 0.436 0.5281 0.7581 0.0 0.036445 0.0727 1.3128 0.8046 3092783 BCB03_000158 CCC[C@@H]1[C@@H](Sc2ccccc2)[C@H]([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 H24 compound treatment -1.0 -0.95461 -1.4124 -0.906 -0.8139 -1.1683 -0.565 -0.52855 -1.0539 -2.0984 -0.9925 3070597 BCB03_000159 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5cc6OCOc6cc5Br)C2C=C3c7ccc(CO)cc7)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I01 compound treatment 0.765 0.81039 1.199 0.556 0.6481 0.9303 0.533 0.56945 1.1354 1.8849 0.9945 2065633 BCB03_000160 CCOC(=O)CC(C#N)(C(=O)OCC)c1nsc2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I02 compound treatment 0.421 0.46639 0.69 0.158 0.2501 0.359 0.133 0.16945 0.3379 0.8007 0.9442 3000865 BCB03_000161 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2I)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I03 compound treatment 0.526 0.57139 0.8454 0.438 0.5301 0.7609 0.5 0.53645 1.0696 1.545 0.9895 2065650 BCB03_000162 [O-][N+](=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(I)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I04 compound treatment 0.7 0.74539 1.1028 0.563 0.6551 0.9404 0.5 0.53645 1.0696 1.7972 0.9977 3000866 BCB03_000163 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C#N)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I05 mock treatment -0.136 -0.090614 -0.1341 0.118 0.2101 0.3016 -0.125 -0.088555 -0.1766 -0.0052 -0.0139 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I06 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.0857 0.5465 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I07 compound treatment 0.577 0.62239 0.9209 0.1 0.1921 0.2758 0.188 0.22445 0.4475 0.9492 0.8952 1065064 BCB03_000164 [O-][N+](=O)c1ccc(CBr)c(I)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I08 compound treatment 0.087 0.13239 0.1959 0.278 0.3701 0.5313 0.25 0.28645 0.5711 0.7496 0.932 3000867 BCB03_000165 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I09 compound treatment -0.2 -0.15461 -0.2288 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.084 0.2179 2065874 BCB03_000166 COC(=O)C(C(=O)OC)c1ccc(cc1I)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I10 compound treatment 0.105 0.15039 0.2225 0.111 0.2031 0.2915 0.063 0.099445 0.1983 0.4113 0.9864 3092595 BCB03_000167 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(SC)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(OCc5ccccc5)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I11 compound treatment 0.095 0.14039 0.2077 0.105 0.1971 0.2829 0.042 0.078445 0.1564 0.3736 0.9722 BCB03_000168 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I12 compound treatment 0.25 0.29539 0.437 0.333 0.4251 0.6102 -0.053 -0.016555 -0.033 0.5856 0.7794 3000949 BCB03_000169 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(cc2)[N+](=O)[O-])S(=O)(=O)c3ccc(C)cc3)c4cccc(Br)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I13 compound treatment -0.056 -0.010614 -0.0157 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 0.0172 0.2177 3107360 BCB03_000170 Cc1ccc(cc1)S(=O)(=O)O.Cc1cc(=O)oc2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I14 compound treatment -0.111 -0.065614 -0.0971 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 -0.0356 -0.2803 3000951 BCB03_000171 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I15 compound treatment 0.0 0.045386 0.0672 -0.125 -0.032896 -0.0472 -0.125 -0.088555 -0.1766 -0.0904 -0.4644 1952728 BCB03_000172 Cc1ccc2oc(=O)cc(c3cccs3)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I16 compound treatment 0.1 0.14539 0.2151 -0.125 -0.032896 -0.0472 -0.125 -0.088555 -0.1766 -0.005 -0.0178 3000952 BCB03_000173 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3cccc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I17 compound treatment -0.05 -0.0046137 -0.0068 0.188 0.2801 0.4021 -0.133 -0.096555 -0.1925 0.117 0.2625 1952730 BCB03_000174 O=c1cc(Cc2ccccc2)c3ccccc3o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I18 compound treatment -0.2 -0.15461 -0.2288 0.067 0.1591 0.2284 0.063 0.099445 0.1983 0.1143 0.3013 3092606 BCB03_000175 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(F)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I19 compound treatment -0.15 -0.10461 -0.1548 -0.187 -0.094896 -0.1362 -0.143 -0.10655 -0.2125 -0.2907 -0.9818 1952746 BCB03_000176 Cc1ccc(cc1)c2cc(=O)oc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I20 compound treatment 0.043 0.088386 0.1308 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.1449 0.923 3092607 BCB03_000177 CCOC(=O)[C@@H]1N([C@@H](CC=C1C(=O)OCC)c2ccccc2)S(=O)(=O)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I21 mock treatment -0.1 -0.054614 -0.0808 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.1534 0.5801 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I22 mock treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.2815 0.9754 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I23 compound treatment -0.1 -0.054614 -0.0808 -0.059 0.033104 0.0475 -0.1 -0.063555 -0.1267 -0.0924 -0.5861 3005760 BCB03_000178 CCOP(=O)(O)OCC.Cc1cc(=O)oc2ccc(Cl)cc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 I24 compound treatment 0.08 0.12539 0.1855 0.3 0.3921 0.5628 0.316 0.35245 0.7027 0.8378 0.9114 3000954 BCB03_000179 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(OC)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J01 compound treatment 0.0 0.045386 0.0672 0.111 0.2031 0.2915 0.174 0.21045 0.4196 0.4494 0.872 3092784 BCB03_000180 CCS[C@@H]1[C@@H](CC)N([C@H]([C@@H]1C(=O)O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J02 compound treatment -0.267 -0.22161 -0.3279 0.045 0.1371 0.1968 -0.118 -0.081555 -0.1626 -0.1696 -0.408 3187985 BCB03_000181 NC(=O)N1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6cccs6)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J03 compound treatment 0.391 0.43639 0.6457 0.111 0.2031 0.2915 0.333 0.36945 0.7366 0.9664 0.9456 3092785 BCB03_000182 CCOC1=C2C(N(CC2C3C(C1)C(=O)N(C3=O)c4ccccc4)S(=O)(=O)c5ccc(C)cc5)c6ccc(C)cc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J04 compound treatment 17.286 17.331 3.1227 12.063 12.155 2.9277 10.0 10.036 3.9548 5.7765 0.9912 3187986 BCB03_000183 CN1CCC(=CC1c2ccc(CN3CCCC3)cc2)CCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J05 mock treatment 0.045 0.090386 0.1337 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 0.0919 0.5767 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J06 mock treatment -1.095 -1.0496 -1.553 -0.75 -0.6579 -0.9444 -0.5 -0.46355 -0.9243 -1.9755 -0.9688 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J07 compound treatment 0.381 0.42639 0.6309 0.063 0.1551 0.2226 0.2 0.23645 0.4714 0.765 0.9347 3001173 BCB03_000184 CCOC1=C2C(N(CC2n3n(C1)c(=O)n(c4ccccc4)c3=O)S(=O)(=O)c5ccc(C)cc5)c6ccc(C)cc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J08 compound treatment 1.25 1.2954 1.7121 1.563 1.6551 1.8742 1.2 1.2364 2.2501 3.3697 0.9934 3070607 BCB03_000185 OCCCC1=CC(N(Cc2cccc(OC(F)(F)F)c2)CC1)c3ccc(CN4CCCC4)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J09 compound treatment 0.095 0.14039 0.2077 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.3107 0.9829 3001174 BCB03_000186 Cc1ccc(cc1)C2C3C(CN2S(=O)(=O)c4ccc(C)cc4)C5C(CC3=O)C(=O)N(C5=O)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J10 compound treatment 0.1 0.14539 0.2151 0.118 0.2101 0.3016 0.188 0.22445 0.4475 0.5567 0.9582 3070608 BCB03_000187 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)CC1)c4cccs4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J11 compound treatment -0.043 0.0023863 0.0035 -0.1 -0.0078959 -0.0113 -0.059 -0.022555 -0.045 -0.0305 -0.6551 3092789 BCB03_000188 CCN1C(=O)C2CC(=O)C3C(N(CC3C2C1=O)S(=O)(=O)c4ccc(C)cc4)c5ccc(C)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J12 compound treatment -1.051 -1.0056 -1.4879 -0.609 -0.5169 -0.742 -0.167 -0.13055 -0.2603 -1.4377 -0.8543 3070609 BCB03_000189 CN1CCC(=CC1C2CC2)c3ccc(CO)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J13 compound treatment 0.059 0.10439 0.1544 0.222 0.3141 0.4509 0.188 0.22445 0.4475 0.6079 0.9298 3092790 BCB03_000190 CC[C@@H]1[C@@H]2[C@H]([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)CC5C2C(=O)N(CC)C5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J14 compound treatment -0.684 -0.63861 -0.9449 -0.294 -0.2019 -0.2898 -0.2 -0.16355 -0.3261 -0.9011 -0.8659 3187991 BCB03_000191 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5cc6OCOc6cc5Br)C2C=C3CCCO)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J15 compound treatment 0.1 0.14539 0.2151 0.125 0.2171 0.3116 0.071 0.10745 0.2142 0.4278 0.9833 3092866 BCB03_000192 CC[C@@H]1[C@H]2[C@@H]([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)CC5C2C(=O)N(CC)C5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J16 compound treatment -0.7 -0.65461 -0.9685 -0.294 -0.2019 -0.2898 -0.143 -0.10655 -0.2125 -0.8492 -0.822 3187992 BCB03_000193 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5cccc(OC(F)(F)F)c5)C2C=C3CCCO)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J17 compound treatment 0.429 0.47439 0.7019 0.222 0.3141 0.4509 0.313 0.34945 0.6968 1.0678 0.9824 3092867 BCB03_000194 CCOC(=O)C1=CC[C@H](N([C@H]1CC)S(=O)(=O)c2ccc(C)cc2)c3ccc(OC)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J18 compound treatment 0.556 0.60139 0.8898 -0.5 -0.4079 -0.5855 -0.467 -0.43055 -0.8585 -0.32 -0.2339 3187993 BCB03_000195 CN1C(C2CC2)C3C4C(C1C=C3CCCO)C(=O)N(C(=O)N)C4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J19 compound treatment 0.652 0.69739 1.0318 -0.053 0.039104 0.0561 0.2 0.23645 0.4714 0.9003 0.7927 3092868 BCB03_000196 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J20 compound treatment -0.143 -0.097614 -0.1444 -0.111 -0.018896 -0.0271 0.063 0.099445 0.1983 0.0154 0.0625 3187994 BCB03_000197 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)C3CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J21 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 0.004 0.0163 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J22 mock treatment -1.211 -1.1656 -1.7246 -0.895 -0.8029 -1.1525 -0.867 -0.83055 -1.656 -2.6172 -0.9861 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J23 compound treatment 0.136 0.18139 0.2684 0.333 0.4251 0.6102 0.176 0.21245 0.4236 0.7518 0.9519 3092869 BCB03_000198 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3cccc(Cl)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 J24 compound treatment -0.318 -0.27261 -0.4033 -0.35 -0.2579 -0.3702 -0.222 -0.18555 -0.37 -0.6602 -0.9992 3070656 BCB03_000199 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1c2cccs2)CCCO)C(=O)OCCS(=O)(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K01 compound treatment 0.269 0.31439 0.4652 -0.056 0.036104 0.0518 -0.133 -0.096555 -0.1925 0.1873 0.3702 3005761 BCB03_000200 Cc1ccc(cc1)S(=O)(=O)O.Cc1cc(=O)oc2ccc(Cl)cc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K02 compound treatment 1.095 1.1404 1.6138 0.813 0.9051 1.2992 0.533 0.56945 1.1354 2.3374 0.9894 3000955 BCB03_000201 CCOC(=O)C1=CC[C@H](N([C@H]1C)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K03 compound treatment 0.409 0.45439 0.6723 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.5586 0.7847 1952748 BCB03_000202 O=Cc1cccc(c1)c2cc(=O)oc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K04 compound treatment 0.0 0.045386 0.0672 0.125 0.2171 0.3116 0.0 0.036445 0.0727 0.2607 0.7972 3092688 BCB03_000203 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccncc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K05 compound treatment 0.714 0.75939 1.1236 0.389 0.4811 0.6906 0.154 0.19045 0.3797 1.2666 0.9229 1107217 BCB03_000204 Cc1cccnc1I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K06 compound treatment 1.52 1.5654 1.8568 0.882 0.9741 1.3983 0.5 0.53645 1.0696 2.4968 0.9758 3000965 BCB03_000205 CCOC(=O)C1=CC[C@H](N([C@H]1C=C(C)C)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K07 mock treatment 0.36 0.40539 0.5998 0.118 0.2101 0.3016 0.125 0.16145 0.3219 0.7063 0.9486 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K08 mock treatment -0.636 -0.59061 -0.8738 0.059 0.1511 0.2169 0.188 0.22445 0.4475 -0.1209 -0.1203 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K09 compound treatment -0.879 -0.83361 -1.2334 -0.105 -0.012896 -0.0185 0.143 0.17945 0.3578 -0.5162 -0.4019 3005761 BCB03_000206 Cc1ccc(cc1)S(=O)(=O)O.Cc1cc(=O)oc2ccc(Cl)cc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K10 compound treatment -0.28 -0.23461 -0.3471 0.095 0.1871 0.2686 0.105 0.14145 0.282 0.1175 0.2252 3000966 BCB03_000207 CCOC(=O)C1=CC[C@H](N([C@H]1C#N)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K11 compound treatment 1.0 1.0454 1.5467 0.895 0.9871 1.4169 0.75 0.78645 1.5681 2.6164 0.999 1952755 BCB03_000208 C=C(c1ccccc1)c2cc(=O)oc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K12 compound treatment 1.065 1.1104 1.5932 0.333 0.4251 0.6102 0.526 0.56245 1.1215 1.9196 0.9402 3092692 BCB03_000209 CCOC(=O)C1=CC[C@H](N([C@H]1c2cccc(OC)c2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K13 compound treatment 0.857 0.90239 1.3351 0.944 1.0361 1.4873 0.824 0.86045 1.7156 2.62 0.9947 1952760 BCB03_000210 CC(C)(C)[Si](C)(C)OCCNC(=O)c1cc(c2cc(F)cc(F)c2)c3oc4c(C(=O)OC4(c5ccccc5)c6ccccc6)c3c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K14 compound treatment 0.0 0.045386 0.0672 -0.2 -0.1079 -0.1549 -0.056 -0.019555 -0.039 -0.0732 -0.4223 3092693 BCB03_000211 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C#N)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K15 mock treatment 0.381 0.42639 0.6309 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.4825 0.7439 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K16 mock treatment 0.05 0.095386 0.1411 0.125 0.2171 0.3116 0.067 0.10345 0.2063 0.3805 0.9525 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K17 compound treatment -1.143 -1.0976 -1.624 -0.75 -0.6579 -0.9444 -0.467 -0.43055 -0.8585 -1.9785 -0.9579 1952770 BCB03_000212 O=C/1Oc2ccccc2C\C1=C(/c3ccccc3)\c4ccc5ccccc5c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K18 compound treatment -0.048 -0.0026137 -0.0039 0.063 0.1551 0.2226 0.2 0.23645 0.4714 0.3985 0.7643 3000969 BCB03_000213 CCOC(=O)C1=CC[C@H](N([C@H]1C=C)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K19 compound treatment -0.905 -0.85961 -1.2718 -0.062 0.030104 0.0432 0.067 0.10345 0.2063 -0.5903 -0.4579 3000871 BCB03_000214 O=c1cccc(o1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K20 compound treatment 0.429 0.47439 0.7019 0.125 0.2171 0.3116 -0.067 -0.030555 -0.0609 0.55 0.7139 3001047 BCB03_000215 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(c(OC)c4)c5ccc(OCc6ccccc6)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K21 compound treatment -0.143 -0.097614 -0.1444 -0.222 -0.1299 -0.1865 0.0 0.036445 0.0727 -0.1491 -0.6041 3000872 BCB03_000216 COc1cccc(c1)c2cccc(=O)o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K22 compound treatment 0.476 0.52139 0.7714 0.421 0.5131 0.7365 0.235 0.27145 0.5412 1.1831 0.9892 3001048 BCB03_000217 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(cc4)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K23 mock treatment -0.167 -0.12161 -0.1799 -0.158 -0.065896 -0.0946 -0.167 -0.13055 -0.2603 -0.3088 -0.9349 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 K24 mock treatment -1.444 -1.3986 -2.0693 -0.476 -0.3839 -0.5511 -0.556 -0.51955 -1.0359 -2.111 -0.8874 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L01 compound treatment 0.077 0.12239 0.1811 0.684 0.7761 1.1141 0.647 0.68345 1.3627 1.5345 0.8672 3092870 BCB03_000218 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L02 compound treatment 0.0 0.045386 0.0672 0.842 0.9341 1.3409 0.1 0.13645 0.2721 0.97 0.7081 3188115 BCB03_000219 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)c4cccs4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L03 compound treatment -0.133 -0.087614 -0.1296 -0.118 -0.025896 -0.0372 -0.15 -0.11355 -0.2264 -0.227 -0.8615 3092871 BCB03_000220 CCOC(=O)C1=CC[C@H](N([C@H]1c2cccc(Br)c2)S(=O)(=O)c3ccc(C)cc3)c4ccc(OCC=C)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L04 compound treatment -0.444 -0.39861 -0.5898 -0.238 -0.1459 -0.2094 -0.381 -0.34455 -0.687 -0.8581 -0.9233 3188116 BCB03_000221 CC1C=C(CCCO)C=C(C(=O)OCCS(=O)(=O)C)C(=CN1Cc2cccc(OC(F)(F)F)c2)C(=O)OCCS(=O)(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L05 compound treatment 0.024 0.069386 0.1027 0.1 0.1921 0.2758 0.238 0.27445 0.5472 0.5344 0.8601 3092774 BCB03_000222 CC[C@@H]1C(Sc2ccccc2)C([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L06 compound treatment 0.875 0.92039 1.3618 0.55 0.6421 0.9217 0.16 0.19645 0.3917 1.5445 0.9137 3188117 BCB03_000223 CS(=O)(=O)CCOC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)C4CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L07 mock treatment -0.029 0.016386 0.0242 -0.273 -0.1809 -0.2597 0.0 0.036445 0.0727 -0.094 -0.3471 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L08 mock treatment -1.487 -1.4416 -2.1329 -1.0 -0.9079 -1.3032 -1.0 -0.96355 -1.9212 -3.0931 -0.9811 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L09 compound treatment 0.25 0.29539 0.437 -0.038 0.054104 0.0777 0.094 0.13045 0.2601 0.4473 0.8695 3187870 BCB03_000224 COC(=O)C[C@H]1O[C@@H](CCc2ccccc2)[C@@H](C)[C@@H]1[Si](C)(C)c3ccc(OC)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L10 compound treatment 1.169 1.2144 1.6623 1.6 1.6921 1.8901 1.222 1.2584 2.2685 3.3607 0.9918 3188119 BCB03_000225 CS(=O)(=O)CCOC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)c4ccc(CN5CCCC5)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L11 compound treatment 0.538 0.58339 0.8632 -0.273 -0.1809 -0.2597 -0.051 -0.014555 -0.029 0.3317 0.3678 3071511 BCB03_000226 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)c3ccc(OC)cc3)C(=O)N(Cc4ccccc4)c5ccc(I)cc52 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L12 compound treatment 0.6 0.64539 0.9549 0.161 0.2531 0.3633 0.762 0.79845 1.592 1.6802 0.8882 3188120 BCB03_000227 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)c3cccs3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L13 compound treatment -0.148 -0.10261 -0.1518 -0.048 0.044104 0.0633 0.063 0.099445 0.1983 0.0634 0.246 3187872 BCB03_000228 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)c3ccc(OC)cc3)C(=O)N(Cc4ccccc4)c5ccc(NC(=O)C)cc52 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L14 compound treatment 0.885 0.93039 1.3766 0.529 0.6211 0.8916 0.063 0.099445 0.1983 1.424 0.862 3188122 BCB03_000229 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(C=C1C(=O)OCCS(=O)(=O)C)c3ccc(CO)cc3)c4cccs4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L15 mock treatment 0.174 0.21939 0.3246 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.2286 0.6425 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L16 mock treatment -0.962 -0.91661 -1.3562 -0.647 -0.5549 -0.7965 -0.571 -0.53455 -1.0658 -1.8582 -0.9781 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L17 compound treatment 0.826 0.87139 1.2893 0.412 0.5041 0.7236 0.071 0.10745 0.2142 1.2858 0.8607 3414061 BCB03_000230 COC(=O)C[C@@H]1C[C@H](C)[C@]2(O1)C(=O)N(Cc3ccccc3)c4ccc(NC(=O)C)cc42 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L18 compound treatment -0.571 -0.52561 -0.7777 -0.167 -0.074896 -0.1075 -0.462 -0.42555 -0.8485 -1.001 -0.8659 3188123 BCB03_000231 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1c2cccs2)c3ccc(CO)cc3)C(=O)OCCS(=O)(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L19 compound treatment 0.087 0.13239 0.1959 0.176 0.2681 0.3849 0.067 0.10345 0.2063 0.4544 0.9494 3071513 BCB03_000232 CC(C)[Si](OCC[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)O)C(=O)N(Cc3ccccc3)c4ccccc42)(C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L20 compound treatment 0.156 0.20139 0.298 0.778 0.8701 1.249 0.737 0.77345 1.5422 1.7835 0.8888 3188124 BCB03_000233 CS(=O)(=O)CCOC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(C=C1C(=O)OCCS(=O)(=O)C)c4ccc(CO)cc4)C5CC5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L21 compound treatment 0.161 0.20639 0.3054 -0.053 0.039104 0.0561 -0.125 -0.088555 -0.1766 0.1068 0.2989 3071514 BCB03_000234 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccccc53 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L22 compound treatment 0.143 0.18839 0.2787 0.381 0.4731 0.6791 0.211 0.24745 0.4934 0.8379 0.9473 3188125 BCB03_000235 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)c4ccc(CN5CCCC5)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L23 mock treatment -0.29 -0.24461 -0.3619 0.0 0.092104 0.1322 0.056 0.092445 0.1843 -0.0262 -0.0613 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 L24 mock treatment -1.242 -1.1966 -1.7705 -0.947 -0.8549 -1.2272 -0.792 -0.75555 -1.5065 -2.6005 -0.9893 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M01 compound treatment -0.389 -0.34361 -0.5084 -0.167 -0.074896 -0.1075 -0.2 -0.16355 -0.3261 -0.5439 -0.8865 1984103 BCB03_000236 Cc1ccc(cc1)c2cccc(=O)o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M02 compound treatment 0.118 0.16339 0.2417 0.111 0.2031 0.2915 -0.067 -0.030555 -0.0609 0.2727 0.7109 3001049 BCB03_000237 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(cc3)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M03 compound treatment -0.25 -0.20461 -0.3027 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 -0.1079 -0.3432 3000873 BCB03_000238 Clc1cccc(c1)c2cccc(=O)o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M04 compound treatment 0.381 0.42639 0.6309 0.063 0.1551 0.2226 0.063 0.099445 0.1983 0.6073 0.8703 3092778 BCB03_000239 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(CC)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M05 compound treatment 0.182 0.22739 0.3364 0.563 0.6551 0.9404 0.4 0.43645 0.8702 1.2396 0.9358 3000875 BCB03_000240 Clc1ccccc1c2cccc(=O)o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M06 compound treatment 0.136 0.18139 0.2684 -0.125 -0.032896 -0.0472 0.143 0.17945 0.3578 0.3343 0.7432 3001168 BCB03_000241 CCOC(=O)C1=C(N([C@@H](CC1)c2ccccc2)S(=O)(=O)CC[Si](C)(C)C)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M07 compound treatment -0.5 -0.45461 -0.6726 -0.267 -0.1749 -0.2511 -0.214 -0.17755 -0.354 -0.7377 -0.9215 3000956 BCB03_000242 CCCc1cccc(=O)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M08 compound treatment -0.045 3.8632E-4 6.0E-4 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 -0.0074 -0.0959 3092780 BCB03_000243 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(OC)cc2)S(=O)(=O)c3ccc(C)cc3)c4cc(Cl)ccc4Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M09 mock treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 0.031 0.3031 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M10 mock treatment 0.1 0.14539 0.2151 0.176 0.2681 0.3849 0.071 0.10745 0.2142 0.4701 0.959 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M11 compound treatment -0.053 -0.0076137 -0.0113 0.118 0.2101 0.3016 0.118 0.15445 0.3079 0.3454 0.8011 3000957 BCB03_000244 Fc1ccc(cc1)c2cccc(=O)o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M12 compound treatment -0.115 -0.069614 -0.103 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.1027 0.422 3092781 BCB03_000245 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M13 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.0799 0.4986 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M14 mock treatment 0.056 0.10139 0.15 -0.056 0.036104 0.0518 -0.267 -0.23055 -0.4597 -0.1489 -0.3061 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M15 compound treatment -0.35 -0.30461 -0.4507 -0.125 -0.032896 -0.0472 -0.133 -0.096555 -0.1925 -0.3986 -0.8096 3000958 BCB03_000246 O=c1cccc(o1)c2ccc(C#N)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M16 compound treatment 0.143 0.18839 0.2787 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.3281 0.9099 3001177 BCB03_000247 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccco3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M17 compound treatment -0.615 -0.56961 -0.8428 -0.176 -0.083896 -0.1204 0.25 0.28645 0.5711 -0.2264 -0.2208 3092682 BCB03_000248 FC(F)(F)c1ccc(cc1)c2cccc(=O)o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M18 compound treatment 0.273 0.31839 0.4711 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.4425 0.8411 3001178 BCB03_000249 CCOC(=O)C1=CC[C@H](N([C@@H]1C#N)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M19 compound treatment -0.476 -0.43061 -0.6371 -0.278 -0.1859 -0.2668 -0.333 -0.29655 -0.5913 -0.8633 -0.9494 3000960 BCB03_000250 FC(F)(F)c1ccccc1c2cccc(=O)o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M20 compound treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 0.125 0.16145 0.3219 0.2521 0.7586 3001179 BCB03_000251 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)CC[Si](C)(C)C)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M21 compound treatment -0.684 -0.63861 -0.9449 -0.412 -0.3199 -0.4592 -0.4 -0.36355 -0.7249 -1.2292 -0.963 3000961 BCB03_000252 O=c1cccc(o1)c2ccc3ccccc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M22 compound treatment 0.048 0.093386 0.1382 0.056 0.1481 0.2126 0.143 0.17945 0.3578 0.4091 0.9329 3001245 BCB03_000253 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3cccn3C(=O)OC(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M23 compound treatment -0.45 -0.40461 -0.5986 -0.056 0.036104 0.0518 -0.211 -0.17455 -0.348 -0.5167 -0.744 3092685 BCB03_000254 O=c1cccc(o1)c2ccco2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 M24 compound treatment -0.107 -0.061614 -0.0912 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0657 0.3725 3001246 BCB03_000255 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(C#N)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N01 compound treatment 0.556 0.60139 0.8898 0.889 0.9811 1.4083 0.875 0.91145 1.8173 2.3761 0.9638 3071515 BCB03_000256 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)c3ccc(C)cc3)C(=O)N(C)c4ccccc42 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N02 compound treatment -0.4 -0.35461 -0.5247 -0.412 -0.3199 -0.4592 -0.133 -0.096555 -0.1925 -0.6792 -0.939 3188247 BCB03_000257 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1C2CC2)CCCO)C(=O)OCCS(=O)(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N03 compound treatment 0.25 0.29539 0.437 0.118 0.2101 0.3016 0.071 0.10745 0.2142 0.5501 0.9608 3071516 BCB03_000258 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)c3ccc(OC)cc3)C(=O)N(C)c4ccccc42 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N04 compound treatment -0.227 -0.18161 -0.2687 -0.111 -0.018896 -0.0271 0.133 0.16945 0.3379 0.0243 0.0561 3188248 BCB03_000259 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)C4CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N05 compound treatment 0.773 0.81839 1.2108 0.444 0.5361 0.7696 0.25 0.28645 0.5711 1.4731 0.954 3414062 BCB03_000260 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)c3ccccc3)C(=O)N(C)c4ccccc42 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N06 compound treatment 0.246 0.29139 0.4311 0.118 0.2101 0.3016 0.067 0.10345 0.2063 0.5421 0.9593 3188250 BCB03_000261 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(C=C1C(=O)OCCS(=O)(=O)C)c4ccc(CO)cc4)C5CC5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N07 compound treatment 0.043 0.088386 0.1308 0.125 0.2171 0.3116 0.286 0.32245 0.6429 0.6266 0.8627 3188927 BCB03_000262 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)F)C(=O)N(C)c3ccccc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N08 compound treatment 0.44 0.48539 0.7182 0.421 0.5131 0.7365 0.625 0.66145 1.3189 1.6013 0.9574 3188251 BCB03_000263 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)c3ccc(CN4CCCC4)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N09 mock treatment -0.381 -0.33561 -0.4966 0.105 0.1971 0.2829 0.0 0.036445 0.0727 -0.0814 -0.1413 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N10 mock treatment -1.321 -1.2756 -1.8873 -1.19 -1.0979 -1.576 -1.056 -1.0196 -2.0329 -3.1732 -0.9946 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N11 compound treatment 0.478 0.52339 0.7744 0.579 0.6711 0.9633 0.5 0.53645 1.0696 1.6208 0.9916 3071435 BCB03_000264 COC(=O)C[C@H]1O[C@@]2(C[C@@H]1[Si](C)(C)C)C(=O)N(C)c3ccccc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N12 compound treatment -0.971 -0.92561 -1.3695 -0.619 -0.5269 -0.7563 -0.368 -0.33155 -0.6611 -1.609 -0.9474 3188252 BCB03_000265 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1C2CC2)c3ccc(CO)cc3)C(=O)OCCS(=O)(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N13 mock treatment -0.143 -0.097614 -0.1444 -0.053 0.039104 0.0561 -0.062 -0.025555 -0.051 -0.0804 -0.4929 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N14 mock treatment -0.95 -0.90461 -1.3384 -0.882 -0.7899 -1.1339 -0.667 -0.63055 -1.2573 -2.1533 -0.9977 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N15 compound treatment -0.053 -0.0076137 -0.0113 -0.111 -0.018896 -0.0271 -0.125 -0.088555 -0.1766 -0.1241 -0.6933 3188929 BCB03_000266 COC(=O)C/C=C/C[C@]1(O)C(=O)N(C)c2ccccc21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N16 compound treatment 0.208 0.25339 0.3749 0.222 0.3141 0.4509 0.067 0.10345 0.2063 0.5958 0.9586 3188253 BCB03_000267 COP(=O)(OC)/N=C\1/CC(=CC(N1C)c2cccs2)c3ccc(CO)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N17 compound treatment 0.0 0.045386 0.0672 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.2955 0.7677 3188930 BCB03_000268 COc1ccc(cc1)[Si](C)(C)[C@H](CCn2cc(CCO[Si](C(C)C)(C(C)C)C(C)C)nn2)/C=C/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N18 compound treatment 0.716 0.76139 1.1265 0.313 0.4051 0.5815 0.067 0.10345 0.2063 1.1052 0.8605 3188254 BCB03_000269 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1c2ccc(CN3CCCC3)cc2)CCCO)C(=O)OCCS(=O)(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N19 compound treatment 0.091 0.13639 0.2018 -0.062 0.030104 0.0432 -0.067 -0.030555 -0.0609 0.1063 0.4939 3071465 BCB03_000270 CCCCNC(=O)c1ccc(C#CC(C)(C)C)c(OC(=O)C)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N20 compound treatment 0.385 0.43039 0.6368 0.211 0.3031 0.4351 0.375 0.41145 0.8204 1.0925 0.9703 3188255 BCB03_000271 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3sc4ccccc4c3Cl)CCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N21 compound treatment -0.045 3.8632E-4 6.0E-4 0.0 0.092104 0.1322 -0.2 -0.16355 -0.3261 -0.1116 -0.3172 1952196 BCB03_000272 CCCCNC(=O)c1ccc(C#C[Si](C)(C)C)c(OC(=O)C)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N22 compound treatment 6.846 6.8914 2.7786 8.913 9.0051 2.8204 9.333 9.3694 3.9184 5.4949 0.9864 3188256 BCB03_000273 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2sc3ccccc3c2Cl)c4ccc(CN5CCCC5)cc4)CCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N23 compound treatment 0.739 0.78439 1.1605 0.8 0.8921 1.2806 0.412 0.44845 0.8942 1.9256 0.9896 3071510 BCB03_000274 CCCCNC(=O)c1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c(OC(=O)C)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 N24 compound treatment 1.314 1.3594 1.7492 0.571 0.6631 0.9519 0.263 0.29945 0.5971 1.9041 0.9159 3188257 BCB03_000275 COP(=O)(OC)/N=C\1/CC(=CC(N1C)c2cccs2)CCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O01 compound treatment -0.167 -0.12161 -0.1799 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 -0.0345 -0.1727 3000963 BCB03_000276 O=c1cccc(CCc2ccccc2)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O02 compound treatment 1.19 1.2354 1.6756 1.211 1.3031 1.6991 0.895 0.93145 1.8572 3.0206 0.9989 3001247 BCB03_000277 CCOC(=O)C1=CCC(NC1)c2cc3ccccc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O03 compound treatment -0.091 -0.045614 -0.0675 0.111 0.2031 0.2915 0.067 0.10345 0.2063 0.2484 0.6836 3000971 BCB03_000278 [O-][N+](=O)c1ccc(cc1)c2cccc(=O)o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O04 compound treatment 0.167 0.21239 0.3142 0.188 0.2801 0.4021 0.067 0.10345 0.2063 0.5326 0.9677 3001248 BCB03_000279 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccccc2[N+](=O)[O-])c3cc4ccccc4[nH]3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O05 compound treatment 0.682 0.72739 1.0762 0.235 0.3271 0.4695 0.2 0.23645 0.4714 1.1646 0.9204 3000972 BCB03_000280 O=c1cccc(/C=C/c2ccccc2)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O06 compound treatment 0.227 0.27239 0.403 0.313 0.4051 0.5815 0.182 0.21845 0.4356 0.8199 0.9868 3000756 BCB03_000281 CCOC(=O)C1=CCC(N(CCN2CC(=CCC2c3cc4ccccc4[nH]3)C(=O)OCC)C1)c5cc6ccccc6[nH]5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O07 compound treatment -0.571 -0.52561 -0.7777 -0.353 -0.2609 -0.3745 -0.267 -0.23055 -0.4597 -0.9306 -0.9516 3000973 BCB03_000282 O=c1cccc(o1)c2cccc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O08 compound treatment -0.333 -0.28761 -0.4255 -0.187 -0.094896 -0.1362 -0.067 -0.030555 -0.0609 -0.3595 -0.7972 3000757 BCB03_000283 CC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O09 compound treatment 0.13 0.17539 0.2595 0.222 0.3141 0.4509 0.214 0.25045 0.4994 0.6984 0.9686 3000974 BCB03_000284 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2cccc(Cl)c2)c3cccc(Cl)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O10 compound treatment 0.5 0.54539 0.8069 0.65 0.7421 1.0653 0.444 0.48045 0.958 1.634 0.9938 3093828 BCB03_000285 Cc1ccc(cc1)[C@@H]2C[C@@H](Sc3ccccc3)[C@@H](CN2S(=O)(=O)c4ccc(C)cc4)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O11 mock treatment 0.167 0.21239 0.3142 0.105 0.1971 0.2829 0.056 0.092445 0.1843 0.4512 0.9782 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O12 mock treatment -0.143 -0.097614 -0.1444 -0.045 0.047104 0.0676 0.167 0.20345 0.4056 0.1899 0.4356 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O13 compound treatment 0.333 0.37839 0.5598 1.5 1.5921 1.8461 0.056 0.092445 0.1843 1.4955 0.7717 3092701 BCB03_000286 CCOC(=O)/C=C/1\C[C@H](O[C@H](O1)c2cccc(c2)[N+](=O)[O-])c3cccc(c3)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O14 compound treatment 0.429 0.47439 0.7019 0.222 0.3141 0.4509 -0.167 -0.13055 -0.2603 0.5153 0.5896 3093829 BCB03_000287 Cc1ccc(cc1)C2CC=C(CN2S(=O)(=O)c3ccc(C)cc3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O15 compound treatment -0.167 -0.12161 -0.1799 -0.111 -0.018896 -0.0271 0.063 0.099445 0.1983 -0.0051 -0.0188 3092771 BCB03_000288 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2ccccn2)c3ccccn3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O16 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.167 0.20345 0.4056 0.3493 0.8088 3093830 BCB03_000289 Cc1ccc(cc1)S(=O)(=O)N2CC(=CCC2c3ccccc3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O17 compound treatment 0.636 0.68139 1.0081 0.235 0.3271 0.4695 0.2 0.23645 0.4714 1.1253 0.9316 3092772 BCB03_000290 COC(=O)c1cccc(c1)[C@@H]2C/C(=C\C(=O)OC(C)C)/O[C@@H](O2)c3cccc(c3)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O18 compound treatment 0.208 0.25339 0.3749 0.412 0.5041 0.7236 0.111 0.14745 0.294 0.804 0.928 3000760 BCB03_000291 Cc1ccc(cc1)[C@@H]2CC=C([C@@H](N2S(=O)(=O)c3ccc(C)cc3)c4ccccc4)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O19 compound treatment 0.227 0.27239 0.403 0.471 0.5631 0.8083 0.333 0.36945 0.7366 1.1247 0.9649 3000977 BCB03_000292 CC(C)OC(=O)/C=C\1/C[C@H](O[C@H](O1)c2ccc(C#N)cc2)c3ccc(C#N)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O20 compound treatment -0.095 -0.049614 -0.0734 -0.118 -0.025896 -0.0372 -0.187 -0.15055 -0.3002 -0.2372 -0.7619 3093833 BCB03_000293 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2c3ccccc3)C(=O)O)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O21 compound treatment 0.882 0.92739 1.3721 0.286 0.3781 0.5428 0.462 0.49845 0.9939 1.6794 0.944 3092782 BCB03_000294 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O22 compound treatment 0.136 0.18139 0.2684 0.1 0.1921 0.2758 0.158 0.19445 0.3877 0.538 0.9849 3093834 BCB03_000295 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2c3ccccc3)C(=O)O)c4ccc(C#N)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O23 compound treatment -1.2 -1.1546 -1.7083 -0.889 -0.7969 -1.1439 -0.765 -0.72855 -1.4527 -2.4854 -0.9873 3092786 BCB03_000296 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2cccc(c2)C(F)(F)F)c3cccc(c3)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 O24 compound treatment -0.528 -0.48261 -0.7141 0.19 0.2821 0.4049 0.211 0.24745 0.4934 0.1064 0.1111 3093844 BCB03_000297 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2c3ccccc3)C(=O)O)c4ccc(F)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P01 compound treatment -0.31 -0.26461 -0.3915 0.053 0.1451 0.2083 -0.118 -0.081555 -0.1626 -0.1997 -0.4227 3071725 BCB03_000298 COC(=O)[C@H](Cc1ccc(O)cc1)N[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P02 compound treatment 0.194 0.23939 0.3542 0.235 0.3271 0.4695 -0.118 -0.081555 -0.1626 0.3817 0.6255 3188381 BCB03_000299 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1C)c3ccc(CO)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P03 compound treatment -0.25 -0.20461 -0.3027 -0.062 0.030104 0.0432 0.2 0.23645 0.4714 0.1224 0.2177 3188399 BCB03_000300 COC(=O)[C@H](Cc1ccc(O)cc1)N(CC#C)[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P04 compound treatment -0.192 -0.14661 -0.2169 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 -0.0841 -0.3219 3070118 BCB03_000301 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3cc4OCOc4cc3Br)CCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P05 compound treatment 0.32 0.36539 0.5406 0.188 0.2801 0.4021 0.143 0.17945 0.3578 0.7508 0.9842 3188400 BCB03_000302 COC(=O)[C@H](Cc1ccc(OCC#C)cc1)N(CC#C)[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P06 compound treatment -0.107 -0.061614 -0.0912 -0.056 0.036104 0.0518 -0.143 -0.10655 -0.2125 -0.1454 -0.6136 3070119 BCB03_000303 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3cccc(OC(F)(F)F)c3)CCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P07 compound treatment 0.208 0.25339 0.3749 0.063 0.1551 0.2226 0.067 0.10345 0.2063 0.4641 0.9621 3188401 BCB03_000304 Oc1ccc(C[C@@H]2N(CC#C)[C@@H](/C=C/C3CC3)[C@@H](Cc4ccccc4)OC2=O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P08 compound treatment 0.028 0.073386 0.1086 0.368 0.4601 0.6605 -0.16 -0.12355 -0.2464 0.3018 0.4231 3188385 BCB03_000305 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2cccc(OC(F)(F)F)c2)c3ccc(CN4CCCC4)cc3)CCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P09 compound treatment 0.175 0.22039 0.3261 -0.158 -0.065896 -0.0946 -0.217 -0.18055 -0.36 -0.0742 -0.15 3188402 BCB03_000306 O=C1O[C@H](Cc2ccccc2)[C@H](/C=C/C3CC3)N(CC#C)[C@H]1Cc4ccc(OCC#C)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P10 compound treatment -0.6 -0.55461 -0.8206 -0.043 0.049104 0.0705 0.158 0.19445 0.3877 -0.2092 -0.2298 3188386 BCB03_000307 NC(=O)N1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3c5ccc(CO)cc5)c6cccs6)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P11 mock treatment 0.133 0.17839 0.2639 0.368 0.4601 0.6605 0.5 0.53645 1.0696 1.1512 0.8963 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P12 mock treatment -1.283 -1.2376 -1.8311 -0.917 -0.8249 -1.1841 -0.72 -0.68355 -1.3629 -2.5277 -0.983 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P13 compound treatment -0.026 0.019386 0.0287 -0.1 -0.0078959 -0.0113 -0.222 -0.18555 -0.37 -0.2036 -0.5484 3070937 BCB03_000308 COC(=O)[C@H](Cc1ccc(O)cc1)N2CC3=CCCC=C[C@@H]3[C@H]2[C@H](O)Cc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P14 compound treatment 0.281 0.32639 0.4829 0.176 0.2681 0.3849 -0.118 -0.081555 -0.1626 0.4071 0.6376 3188387 BCB03_000309 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1C)CCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P15 compound treatment 0.261 0.30639 0.4533 0.125 0.2171 0.3116 0.067 0.10345 0.2063 0.5607 0.9544 3188528 BCB03_000310 Oc1ccc(C[C@@H]2N3CC4=CCCC=C[C@@H]4[C@H]3[C@@H](Cc5ccccc5)OC2=O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P16 compound treatment 0.214 0.25939 0.3838 -0.278 -0.1859 -0.2668 -0.187 -0.15055 -0.3002 -0.1058 -0.1905 3070122 BCB03_000311 COP(=O)(OC)/N=C\1/CC(=CC(N1C)c2ccc(CN3CCCC3)cc2)CCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P17 compound treatment 0.034 0.079386 0.1175 0.0 0.092104 0.1322 0.031 0.067445 0.1345 0.2218 0.9983 3188529 BCB03_000312 COC(=O)[C@H](Cc1ccccc1)N[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P18 compound treatment 0.313 0.35839 0.5303 0.368 0.4601 0.6605 0.154 0.19045 0.3797 0.9067 0.9768 3188390 BCB03_000313 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3cc4OCOc4cc3Br)c5ccc(CO)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P19 compound treatment -1.042 -0.99661 -1.4745 -0.625 -0.5329 -0.7649 -0.625 -0.58855 -1.1735 -1.9705 -0.9689 3188530 BCB03_000314 COC(=O)[C@H](Cc1ccccc1)N(CC#C)[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P20 compound treatment -0.941 -0.89561 -1.3251 -0.211 -0.1189 -0.1707 -0.16 -0.12355 -0.2464 -1.0058 -0.7403 3188503 BCB03_000315 COP(=O)(OC)/N=C\1/CC(=CC(C)N1Cc2cccc(OC(F)(F)F)c2)CCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P21 compound treatment 0.242 0.28739 0.4252 0.095 0.1871 0.2686 0.105 0.14145 0.282 0.5634 0.9771 3070940 BCB03_000316 COC(=O)[C@H](Cc1ccccc1)N2CC(=C[C@H]2[C@H](O)Cc3ccccc3)/C=C/C4CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P22 compound treatment -0.227 -0.18161 -0.2687 -0.4 -0.3079 -0.442 -0.048 -0.011555 -0.023 -0.4236 -0.8182 3070124 BCB03_000317 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2cc3OCOc3cc2Br)c4ccc(CN5CCCC5)cc4)CCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P23 compound treatment 0.094 0.13939 0.2062 -0.053 0.039104 0.0561 0.0 0.036445 0.0727 0.1934 0.8568 3188533 BCB03_000318 O=C1O[C@@H](Cc2ccccc2)[C@@H](/C=C/C3CC3)N(CC#C)[C@H]1Cc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2281 P24 compound treatment -0.207 -0.16161 -0.2391 -0.167 -0.074896 -0.1075 -0.045 -0.0085547 -0.0171 -0.21 -0.7992 3188506 BCB03_000319 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3sc4ccccc4c3Cl)c5ccc(CO)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A01 compound treatment -0.905 -0.85961 -1.2718 -1.278 -1.1859 -1.7023 -1.0 -0.96355 -1.9212 -2.8263 -0.9866 3188507 BCB03_000320 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)c3ccc(o3)c4ccc(Cl)c(Cl)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A02 compound treatment 0.118 0.16339 0.2417 -0.059 0.033104 0.0475 0.071 0.10745 0.2142 0.2907 0.8904 3071186 BCB03_000321 COc1ccc(cc1)[C@H]2OC[C@@H]3CCC(=O)N23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A03 compound treatment 0.526 0.57139 0.8454 0.588 0.6801 0.9763 0.467 0.50345 1.0038 1.6313 0.9973 3070126 BCB03_000322 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)c3cc(C)c(OC)c(C)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A04 compound treatment 0.3 0.34539 0.511 0.118 0.2101 0.3016 0.188 0.22445 0.4475 0.7275 0.9789 3071252 BCB03_000323 COc1cccc(C[C@H]2C[C@@H](CO)NC2=O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A05 compound treatment -0.125 -0.079614 -0.1178 -0.37 -0.2779 -0.3989 -0.182 -0.14555 -0.2902 -0.4659 -0.9186 3070127 BCB03_000324 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)c3ccc(OC)nc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A06 compound treatment 0.45 0.49539 0.733 0.063 0.1551 0.2226 0.143 0.17945 0.3578 0.7583 0.8969 3071181 BCB03_000325 COc1cccc(C[C@H]2C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N3C(=O)[C@]4(O[C@@]23[C@H]5[C@@H]4C(=O)N(C)C5=O)C(=O)C)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A07 compound treatment 0.15 0.19539 0.2891 -0.187 -0.094896 -0.1362 -0.067 -0.030555 -0.0609 0.0531 0.1632 3070128 BCB03_000326 CCCCCCc1nc(Cc2cc(OC)c(OC)c(OC)c2)cc3CO[Si](C(C)C)(C(C)C)c31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A08 compound treatment -0.182 -0.13661 -0.2021 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.0455 0.1521 3189172 BCB03_000327 COc1cccc(C[C@H]2C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N3C(=O)[C@@]4(O[C@]23[C@@H]5[C@H]4C(=O)N(C)C5=O)C(=O)C)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A09 compound treatment -0.316 -0.27061 -0.4004 -0.353 -0.2609 -0.3745 -0.133 -0.096555 -0.1925 -0.5585 -0.9612 3070129 BCB03_000328 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)C3CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A10 compound treatment 0.25 0.29539 0.437 0.389 0.4811 0.6906 0.467 0.50345 1.0038 1.2306 0.9507 3071185 BCB03_000329 COc1ccc(cc1)[C@H]2OC[C@@H]3CC4(CC=CC4)C(=O)N23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A11 compound treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1998 0.967 3188514 BCB03_000330 CCCCCCc1nc(c2ccc(o2)c3ccc(Cl)c(Cl)c3)c(C)c4CO[Si](C(C)C)(C(C)C)c41 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A12 compound treatment 2.552 2.5974 2.2226 1.0 1.0921 1.5677 0.429 0.46545 0.9281 2.7241 0.9479 3189173 BCB03_000331 NC(=N)NCc1cn(CCc2c[nH]c3ccccc23)nn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A13 mock treatment -1.1 -1.0546 -1.5604 -1.111 -1.0189 -1.4626 -0.8 -0.76355 -1.5225 -2.6243 -0.9996 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A14 mock treatment -0.056 -0.010614 -0.0157 -0.118 -0.025896 -0.0372 -0.067 -0.030555 -0.0609 -0.0657 -0.8991 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A15 compound treatment 0.2 0.24539 0.3631 0.294 0.3861 0.5542 0.2 0.23645 0.4714 0.8018 0.986 3070178 BCB03_000332 CCCCCCc1nc(c(C)c2CO[Si](C(C)C)(C(C)C)c21)c3cc(C)c(OC)c(C)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A16 compound treatment 0.1 0.14539 0.2151 0.25 0.3421 0.4911 0.744 0.78045 1.5561 1.3061 0.7936 3071253 BCB03_000333 COC(=O)c1c(CC[C@@H](CO)NC(=O)N(C)Cc2ccccc2)oc(C(=O)OCC=C)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A17 compound treatment -0.359 -0.31361 -0.464 -0.103 -0.010896 -0.0156 -0.522 -0.48555 -0.9681 -0.8359 -0.7785 3070179 BCB03_000334 CCCCCCc1nc(c(C)c2CO[Si](C(C)C)(C(C)C)c21)c3ccc(OC)nc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A18 compound treatment 1.238 1.2834 1.7049 0.813 0.9051 1.2992 0.625 0.66145 1.3189 2.4959 0.9917 3071184 BCB03_000335 COc1ccc(cc1)[C@H]2OC[C@@H]3C[C@@H](Cc4ccccc4)C(=O)N23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A19 compound treatment 0.1 0.14539 0.2151 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 0.0894 0.2815 3070180 BCB03_000336 CCCCCCc1nc(Cc2cc(OC)c(OC)c(OC)c2)c(C)c3CO[Si](C(C)C)(C(C)C)c31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A20 compound treatment -0.053 -0.0076137 -0.0113 0.211 0.3031 0.4351 0.133 0.16945 0.3379 0.4398 0.7981 3071183 BCB03_000337 COc1ccc(cc1)[C@H]2OC[C@@H]3C[C@H](Cc4ccccc4)C(=O)N23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A21 compound treatment -0.2 -0.15461 -0.2288 -0.353 -0.2609 -0.3745 -0.2 -0.16355 -0.3261 -0.5366 -0.9814 3070181 BCB03_000338 CCCCCCc1nc(C2CC2)c(C)c3CO[Si](C(C)C)(C(C)C)c31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A22 compound treatment 0.143 0.18839 0.2787 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.3712 0.9057 3189417 BCB03_000339 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)Cn4cc(COC2=O)nn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A23 compound treatment -1.381 -1.3356 -1.9761 -0.895 -0.8029 -1.1525 -1.235 -1.1986 -2.3898 -3.1861 -0.9631 3188651 BCB03_000340 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)c4ccc(o4)c5ccc(Cl)c(Cl)c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 A24 compound treatment 0.37 0.41539 0.6146 -0.048 0.044104 0.0633 -0.211 -0.17455 -0.348 0.1904 0.2686 3070196 BCB03_000341 CC(C)[C@@H](C(=O)O)n1cc(nn1)c2ccccn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B01 compound treatment -0.15 -0.10461 -0.1548 -0.211 -0.1189 -0.1707 -0.235 -0.19855 -0.3959 -0.4165 -0.9092 3188662 BCB03_000342 COC(=O)[C@H](Cc1ccccc1)N2CC(=C[C@@H]2[C@@H](O)Cc3ccccc3)/C=C/C4CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B02 compound treatment 0.1 0.14539 0.2151 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.4445 0.9758 3071724 BCB03_000343 BrC1=C[C@]23COC[C@H]3C[C@@H]1[C@]4(CO4)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B03 compound treatment 0.571 0.61639 0.912 0.368 0.4601 0.6605 0.438 0.47445 0.946 1.454 0.9887 3188663 BCB03_000344 COC(=O)[C@H](Cc1ccccc1)N2CC(=C)[C@@H](/C=C/C=C)[C@@H]2[C@@H](O)Cc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B04 compound treatment -1.042 -0.99661 -1.4745 -0.556 -0.4639 -0.6659 -0.4 -0.36355 -0.7249 -1.6543 -0.9331 3071727 BCB03_000345 C[C@]12COC[C@@]2(C=C(Br)[C@@H]3C1)C(=O)[C@@]43CO4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B05 compound treatment 0.37 0.41539 0.6146 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.396 0.627 3070955 BCB03_000346 COC(=O)[C@H](Cc1ccccc1)N2CC(C)(OC)O[C@@H](Cc3ccccc3)[C@H]2/C=C/C4CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B06 compound treatment -0.107 -0.061614 -0.0912 -0.706 -0.6139 -0.8812 -0.235 -0.19855 -0.3959 -0.79 -0.8141 3071766 BCB03_000347 CCCCC[C@H]1OC[C@@]2(C=C(Br)[C@@H]3CC12)C(=O)[C@@]43CO4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B07 compound treatment -0.167 -0.12161 -0.1799 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 -0.032 -0.1594 3188666 BCB03_000348 COC(=O)[C@H](Cc1ccccc1)N2CC3=C[C@@H](C4CC4)n5n([C@H]3[C@@H]2[C@@H](O)Cc6ccccc6)c(=O)n(C)c5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B08 compound treatment -0.286 -0.24061 -0.356 0.158 0.2501 0.359 0.063 0.099445 0.1983 0.1162 0.214 3071767 BCB03_000349 CC1(C)OC[C@@]2(C=C(Br)[C@@H]3C[C@H]12)C(=O)[C@@]43CO4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B09 compound treatment 0.261 0.30639 0.4533 -0.143 -0.050896 -0.0731 -0.067 -0.030555 -0.0609 0.1844 0.398 3188667 BCB03_000350 O[C@@H](Cc1ccccc1)[C@@H](/C=C/C2CC2)N(CC#Cc3ccccc3)Cc4ccccc4Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B10 compound treatment -0.172 -0.12661 -0.1873 -0.045 0.047104 0.0676 -0.235 -0.19855 -0.3959 -0.2977 -0.6717 3071770 BCB03_000351 BrC1=C[C@]23COCC[C@H]3C[C@@H]1[C@@]4(CO4)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B11 compound treatment 0.259 0.30439 0.4504 0.55 0.6421 0.9217 0.158 0.19445 0.3877 1.016 0.9264 3188668 BCB03_000352 CCC#CCN(Cc1ccccc1Br)[C@H](/C=C/c2ccccc2)[C@@H](O)Cc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B12 compound treatment -1.6 -1.5546 -2.3001 -0.571 -0.4789 -0.6874 -0.316 -0.27955 -0.5574 -2.0467 -0.8305 3071774 BCB03_000353 C=CCC1=C[C@H]2[C@H]([C@H]3C=C[C@]2(CC=C)C(=O)[C@@]43CO4)[C@@]5(CO5)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B13 mock treatment 0.476 0.52139 0.7714 0.556 0.6481 0.9303 0.056 0.092445 0.1843 1.0889 0.8907 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B14 mock treatment 0.368 0.41339 0.6116 -0.118 -0.025896 -0.0372 0.2 0.23645 0.4714 0.6039 0.781 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B15 compound treatment 0.308 0.35339 0.5229 0.857 0.9491 1.3624 0.222 0.25845 0.5153 1.386 0.8956 3070996 BCB03_000354 O[C@@H](Cc1ccccc1)[C@@H](/C=C/c2ccccc2)N(CC#C)Cc3ccccc3Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B16 compound treatment 0.75 0.79539 1.1768 5.375 5.4671 2.6049 3.462 3.4984 3.2488 4.0591 0.938 3188527 BCB03_000355 CC1=C[C@]2(CO)C(=O)[C@]3(CO3)[C@H]1[C@@H]4[C@@]5(CO5)C(=O)C(=C[C@@]42C)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B17 compound treatment 0.375 0.42039 0.622 0.05 0.1421 0.204 -0.187 -0.15055 -0.3002 0.3036 0.4215 3070997 BCB03_000356 CCCC/C=C/[C@H]([C@@H](O)Cc1ccccc1)N(CC#Cc2ccccc2)Cc3ccccc3Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B18 compound treatment 0.783 0.82839 1.2256 0.529 0.6211 0.8916 -0.118 -0.081555 -0.1626 1.1285 0.7403 3070938 BCB03_000357 CC(C)Cc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3cc(F)ccc3C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B19 compound treatment 0.043 0.088386 0.1308 -0.056 0.036104 0.0518 -0.059 -0.022555 -0.045 0.0795 0.538 3071055 BCB03_000358 CCC#CCN(Cc1ccccc1Br)[C@H](/C=C/C2CC2)[C@@H](O)Cc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B20 compound treatment 0.75 0.79539 1.1768 0.611 0.7031 1.0093 1.333 1.3694 2.3562 2.6225 0.9298 3070939 BCB03_000359 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(cc3)c4ccccc4)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B21 compound treatment 0.304 0.34939 0.5169 0.136 0.2281 0.3274 0.333 0.36945 0.7366 0.9128 0.9532 3188794 BCB03_000360 O[C@@H](Cc1ccccc1)[C@H](NCc2cccc(Cl)c2)/C=C/C3CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B22 compound treatment -0.476 -0.43061 -0.6371 -0.364 -0.2719 -0.3903 -0.25 -0.21355 -0.4258 -0.839 -0.9756 3188531 BCB03_000361 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(Oc4ccccc4)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B23 compound treatment -0.143 -0.097614 -0.1444 -0.286 -0.1939 -0.2783 -0.368 -0.33155 -0.6611 -0.6258 -0.8552 3188796 BCB03_000362 O[C@@H](Cc1ccccc1)[C@@H](/C=C/C2CC2)N(CC#Cc3ccccc3)Cc4cccc(Cl)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 B24 compound treatment -1.452 -1.4066 -2.0812 -0.714 -0.6219 -0.8927 -0.526 -0.48955 -0.9761 -2.2805 -0.9248 3188532 BCB03_000363 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(cc3)C(F)(F)F)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C01 compound treatment 0.0 0.045386 0.0672 0.05 0.1421 0.204 -0.222 -0.18555 -0.37 -0.0571 -0.1334 3070235 BCB03_000364 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)c4cc(C)c(OC)c(C)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C02 compound treatment 0.15 0.19539 0.2891 0.438 0.5301 0.7609 0.25 0.28645 0.5711 0.936 0.9413 3189039 BCB03_000365 OC(=O)[C@H](Cc1ccccc1)n2cc(nn2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C03 compound treatment 0.174 0.21939 0.3246 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.4496 0.9447 3070236 BCB03_000366 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)c4ccc(OC)nc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C04 compound treatment 1.913 1.9584 2.0234 5.412 5.5041 2.6082 4.0 4.0364 3.3645 4.6166 0.9794 3070086 BCB03_000367 N[C@@H](Cc1ccccc1)C(=O)NCc2cn(CCCNC(=N)N)nn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C05 compound treatment 0.19 0.23539 0.3483 0.313 0.4051 0.5815 0.267 0.30345 0.605 0.8861 0.9753 3188655 BCB03_000368 CCCCCCc1nc(Cc2cc(OC)c(OC)c(OC)c2)cc3[C@@H](O[Si](C(C)C)(C(C)C)c31)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C06 compound treatment 1.0 1.0454 1.5467 0.722 0.8141 1.1686 0.778 0.81445 1.6239 2.5053 0.9907 3070191 BCB03_000369 N[C@@H](Cc1ccccc1)C(=O)NCc2cn(Cc3ccccc3)nn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C07 compound treatment 0.227 0.27239 0.403 0.353 0.4451 0.6389 0.313 0.34945 0.6968 1.0038 0.9768 3188656 BCB03_000370 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)C4CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C08 compound treatment 0.545 0.59039 0.8735 0.222 0.3141 0.4509 0.471 0.50745 1.0118 1.3488 0.9561 3071180 BCB03_000371 OC(=O)[C@H](Cc1ccccc1)n2cc(nn2)c3ccccn3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C09 compound treatment 0.333 0.37839 0.5598 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.514 0.8448 3188772 BCB03_000372 CCCCCCc1nc(CCCc2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCCCCC)n2)c4ccccc4)cc5[C@@H](O[Si](C(C)C)(C(C)C)c51)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C10 compound treatment 0.333 0.37839 0.5598 0.136 0.2281 0.3274 0.048 0.084445 0.1684 0.6095 0.9096 3070134 BCB03_000373 OC(=O)[C@H](Cc1ccccc1)n2cc(nn2)C3(O)CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C11 mock treatment -0.926 -0.88061 -1.3029 -0.368 -0.2759 -0.396 -0.167 -0.13055 -0.2603 -1.1312 -0.8159 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C12 mock treatment -0.59 -0.54461 -0.8058 -0.55 -0.4579 -0.6573 -0.421 -0.38455 -0.7668 -1.2874 -0.9964 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C13 compound treatment -1.273 -1.2276 -1.8163 -0.053 0.039104 0.0561 -0.4 -0.36355 -0.7249 -1.4348 -0.7334 3070242 BCB03_000374 CC(C)[Si]1(OCc2cc(nc(c21)c3ccccc3)c4ccc(o4)c5ccc(Cl)c(Cl)c5)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C14 compound treatment 0.381 0.42639 0.6309 0.235 0.3271 0.4695 0.125 0.16145 0.3219 0.8212 0.9664 3070089 BCB03_000375 CC(C)[C@@H](C(=O)O)n1cc(nn1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C15 mock treatment -0.318 -0.27261 -0.4033 -0.059 0.033104 0.0475 0.067 0.10345 0.2063 -0.0864 -0.1896 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C16 mock treatment 0.217 0.26239 0.3882 0.286 0.3781 0.5428 0.333 0.36945 0.7366 0.9628 0.9687 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C17 compound treatment 0.826 0.87139 1.2893 0.588 0.6801 0.9763 0.467 0.50345 1.0038 1.8876 0.9917 3070245 BCB03_000376 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C18 compound treatment 0.818 0.86339 1.2774 0.235 0.3271 0.4695 0.045 0.081445 0.1624 1.1024 0.8043 3071179 BCB03_000377 CC(C)[C@@H](C(=O)O)n1cc(nn1)C2(O)CCCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C19 compound treatment 0.273 0.31839 0.4711 0.941 1.0331 1.483 0.75 0.78645 1.5681 2.0335 0.9205 3070527 BCB03_000378 COc1cc(Cc2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4)cc(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C20 compound treatment -0.043 0.0023863 0.0035 0.526 0.6181 0.8873 1.313 1.3494 2.341 1.8658 0.7453 3414058 BCB03_000379 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(C)Cc3cn(C[C@H](Cc4ccccc4)NC2=O)nn3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C21 compound treatment 0.409 0.45439 0.6723 0.158 0.2501 0.359 0.0 0.036445 0.0727 0.6374 0.8325 3070530 BCB03_000380 CC(C)[Si]1(OCc2cc(nc(c21)c3ccccc3)C4CC4)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C22 compound treatment 8.68 8.7254 2.8812 8.5 8.5921 2.8022 7.35 7.3864 3.783 5.4655 0.9902 3189555 BCB03_000381 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C23 compound treatment -1.148 -1.1026 -1.6314 -1.143 -1.0509 -1.5085 -0.944 -0.90755 -1.8096 -2.8576 -0.9972 3070081 BCB03_000382 CC(C)[Si]1(OCc2c1c(nc(c3ccc(o3)c4ccc(Cl)c(Cl)c4)c2C)c5ccccc5)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 C24 compound treatment 1.308 1.3534 1.7458 6.5 6.5921 2.6917 9.211 9.2474 3.9114 4.8202 0.9528 3189558 BCB03_000383 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cnnn4C[C@@H](Cc5ccccc5)NC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D01 compound treatment 0.567 0.61239 0.9061 0.474 0.5661 0.8126 0.263 0.29945 0.5971 1.337 0.9862 3071060 BCB03_000384 O[C@@H](Cc1ccccc1)[C@H](NCc2ccccc2Br)/C=C/c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D02 compound treatment 3.741 3.7864 2.4632 4.222 4.3141 2.4842 4.235 4.2714 3.4085 4.8243 0.9877 3070941 BCB03_000385 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc4[nH]ccc4c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D03 compound treatment 1.217 1.2624 1.6922 0.056 0.1481 0.2126 -0.125 -0.088555 -0.1766 0.9978 0.5819 3188797 BCB03_000386 O[C@@H](Cc1ccccc1)[C@H]2C3C=CCCC=C3CN2Cc4cccc(Cl)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D04 compound treatment 1.741 1.7864 1.9558 1.588 1.6801 1.885 1.059 1.0954 2.1241 3.4438 0.9987 3070942 BCB03_000387 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3cccc4[nH]ccc34)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D05 compound treatment 1.12 1.1654 1.6305 0.313 0.4051 0.5815 0.273 0.30945 0.617 1.6334 0.8888 3188798 BCB03_000388 COC1(C)CN(Cc2ccccc2Br)[C@H](/C=C/c3ccccc3)[C@H](Cc4ccccc4)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D06 compound treatment 0.138 0.18339 0.2713 0.15 0.2421 0.3475 0.381 0.41745 0.8323 0.8379 0.8895 3070943 BCB03_000389 CC(C)Oc1ccc(cc1)C(=O)N2CC[C@H](C2)NS(=O)(=O)c3cc(F)ccc3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D07 compound treatment 0.217 0.26239 0.3882 0.188 0.2801 0.4021 0.0 0.036445 0.0727 0.4982 0.884 3188799 BCB03_000390 CN1C(=O)C2C3[C@H]([C@@H](O)Cc4ccccc4)N(Cc5cccc(Cl)c5)CC3=CC(C6CC6)C2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D08 compound treatment -0.179 -0.13361 -0.1977 0.056 0.1481 0.2126 0.222 0.25845 0.5153 0.3061 0.5176 3188537 BCB03_000391 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(Br)cc3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D09 compound treatment 0.375 0.42039 0.622 1.15 1.2421 1.6636 0.273 0.30945 0.617 1.6758 0.8913 3071066 BCB03_000392 O[C@@H](Cc1ccccc1)[C@H](N(CC#C)CC2=CCCCC2)c3ccccc3Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D10 compound treatment 0.306 0.35139 0.5199 0.423 0.5151 0.7394 0.35 0.38645 0.7705 1.1719 0.9867 3070952 BCB03_000393 CC(C)Cc1ccc(CN2CC[C@@H](N)C2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D11 mock treatment 0.0 0.045386 0.0672 -0.053 0.039104 0.0561 0.1 0.13645 0.2721 0.2283 0.7987 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D12 mock treatment -0.121 -0.075614 -0.1119 -0.125 -0.032896 -0.0472 -0.045 -0.0085547 -0.0171 -0.1017 -0.8294 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D13 compound treatment 0.133 0.17839 0.2639 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.4091 0.8858 3071068 BCB03_000394 O=C(Cc1ccccc1)[C@H]2C3C=CCCC(=C3CN2Cc4ccccc4)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D14 compound treatment 0.333 0.37839 0.5598 0.875 0.9671 1.3882 0.375 0.41145 0.8204 1.5984 0.9364 3070953 BCB03_000395 CC(C)Cc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3ccccc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D15 mock treatment 0.0 0.045386 0.0672 -0.389 -0.2969 -0.4262 -0.5 -0.46355 -0.9243 -0.7409 -0.7264 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D16 mock treatment 0.16 0.20539 0.3039 0.375 0.4671 0.6705 0.438 0.47445 0.946 1.1087 0.925 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D17 compound treatment 1.52 1.5654 1.8568 0.164 0.2561 0.3676 0.526 0.56245 1.1215 1.9317 0.878 3071112 BCB03_000396 O[C@@H](Cc1ccccc1)[C@H]2C3C=CCCC(=C3CN2Cc4cccc(Cl)c4)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D18 compound treatment 0.542 0.58739 0.8691 0.316 0.4081 0.5858 0.556 0.59245 1.1813 1.522 0.9638 3070954 BCB03_000397 CC(C)Cc1ccc(CN2CC[C@H](C2)NC(=O)c3ccccc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D19 compound treatment 0.739 0.78439 1.1605 0.563 0.6551 0.9404 0.588 0.62445 1.2451 1.9318 0.9934 3188804 BCB03_000398 Clc1cccc(CN2CC3=CCCC=CC3[C@@H]2[C@H](Cc4ccccc4)OC(=O)C=C)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D20 compound treatment 0.741 0.78639 1.1635 0.278 0.3701 0.5313 1.889 1.9254 2.7022 2.5386 0.8491 3188664 BCB03_000399 CC(C)Cc1ccc(CN2CC[C@H](C2)NC(=O)Nc3ccccc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D21 compound treatment 0.613 0.65839 0.9741 0.75 0.8421 1.2088 0.476 0.51245 1.0218 1.8502 0.9955 3071454 BCB03_000400 CCC1=C2CN(Cc3ccccc3Br)[C@@H]([C@@H](O)Cc4ccccc4)C2C=CCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D22 compound treatment 0.586 0.63139 0.9342 0.556 0.6481 0.9303 0.529 0.56545 1.1274 1.7274 0.9958 3188665 BCB03_000401 CC(C)Oc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3cc(F)ccc3C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D23 compound treatment 0.133 0.17839 0.2639 -0.05 0.042104 0.0604 -0.263 -0.22655 -0.4517 -0.0735 -0.1396 3071455 BCB03_000402 CCC1=C2CN(Cc3ccccc3)[C@H](C2C=CCC1)C(=O)Cc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 D24 compound treatment -0.261 -0.21561 -0.319 -0.045 0.047104 0.0676 0.0 0.036445 0.0727 -0.1032 -0.3089 3070994 BCB03_000403 CC(C)Oc1ccc(CN2CC[C@@H](C2)NS(=O)(=O)c3cc(F)ccc3C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E01 mock treatment -1.211 -1.1656 -1.7246 -0.944 -0.8519 -1.2229 -0.8 -0.76355 -1.5225 -2.5807 -0.9906 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E02 mock treatment -0.167 -0.12161 -0.1799 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 -0.0345 -0.1727 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E03 compound treatment 0.3 0.34539 0.511 0.313 0.4051 0.5815 0.056 0.092445 0.1843 0.7372 0.9264 3189040 BCB03_000404 COc1c(C)cc(cc1C)c2nc(c3c(CO[Si]3(C(C)C)C(C)C)c2C)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E04 compound treatment -0.05 -0.0046137 -0.0068 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.2582 0.7419 3189560 BCB03_000405 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cn(C[C@@H]5CCCN5C2=O)nn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E05 compound treatment -0.281 -0.23561 -0.3486 -0.115 -0.022896 -0.0329 -0.333 -0.29655 -0.5913 -0.5616 -0.8173 3189041 BCB03_000406 COc1ccc(cn1)c2nc(c3c(CO[Si]3(C(C)C)C(C)C)c2C)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E06 compound treatment -0.095 -0.049614 -0.0734 0.125 0.2171 0.3116 0.125 0.16145 0.3219 0.3234 0.7123 3189559 BCB03_000407 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cnnn4C[C@@H]5CCCN5C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E07 compound treatment -0.35 -0.30461 -0.4507 -0.375 -0.2829 -0.4061 -0.267 -0.23055 -0.4597 -0.7601 -0.9986 3189042 BCB03_000408 CC(C)[Si]1(O[C@H](c2cc(nc(c21)c3ccccc3)c4ccc(o4)c5ccc(Cl)c(Cl)c5)c6ccccc6)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E08 compound treatment 0.05 0.095386 0.1411 0.167 0.2591 0.3719 -0.118 -0.081555 -0.1626 0.2023 0.4708 3189043 BCB03_000409 N[C@@H](Cc1ccccc1)Cn2cc(nn2)C3(O)CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E09 mock treatment -0.05 -0.0046137 -0.0068 -0.118 -0.025896 -0.0372 -0.133 -0.096555 -0.1925 -0.1366 -0.696 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E10 mock treatment -0.136 -0.090614 -0.1341 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.0873 0.3336 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E11 compound treatment -0.048 -0.0026137 -0.0039 0.0 0.092104 0.1322 -0.111 -0.074555 -0.1487 -0.0117 -0.0589 3070137 BCB03_000410 COc1c(C)cc(cc1C)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E12 compound treatment 1.172 1.2174 1.6642 0.857 0.9491 1.3624 0.85 0.88645 1.7675 2.7679 0.9943 3070143 BCB03_000411 N[C@@H](Cc1ccccc1)Cn2cc(nn2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E13 compound treatment 0.1 0.14539 0.2151 0.111 0.2031 0.2915 0.267 0.30345 0.605 0.6418 0.9101 3189044 BCB03_000412 COc1ccc(cn1)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E14 compound treatment -0.5 -0.45461 -0.6726 -0.333 -0.2409 -0.3458 -0.312 -0.27555 -0.5494 -0.9052 -0.9683 3189695 BCB03_000413 COC(=O)c1nc2oc1CC[C@@H](CO)NC(=O)N(C)Cc3cn(C[C@H](Cc4ccccc4)NC2=O)nn3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E15 compound treatment -0.05 -0.0046137 -0.0068 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.1666 0.7109 3189045 BCB03_000414 CC(C)[Si]1(O[C@H](c2cc(nc(c21)c3ccccc3)C4CC4)c5ccccc5)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E16 compound treatment -0.095 -0.049614 -0.0734 0.0 0.092104 0.1322 0.176 0.21245 0.4236 0.2785 0.6192 3071393 BCB03_000415 COC(=O)c1nc2oc1CC[C@@H](CO)NC(=O)N(C)Cc3cnnn3C[C@H](Cc4ccccc4)NC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E17 mock treatment -0.053 -0.0076137 -0.0113 -0.333 -0.2409 -0.3458 -0.062 -0.025555 -0.051 -0.2356 -0.6736 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E18 mock treatment 0.0 0.045386 0.0672 0.063 0.1551 0.2226 0.067 0.10345 0.2063 0.2864 0.9214 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E19 compound treatment -1.105 -1.0596 -1.5678 -0.647 -0.5549 -0.7965 -0.4 -0.36355 -0.7249 -1.7835 -0.9377 3189046 BCB03_000416 CC(C)[Si]1(OCc2cc(nc(CCc3ccccc3)c21)c4ccc(o4)c5ccc(Cl)c(Cl)c5)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E20 compound treatment -0.211 -0.16561 -0.245 -0.059 0.033104 0.0475 -0.187 -0.15055 -0.3002 -0.2874 -0.736 3071396 BCB03_000417 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cn(C[C@H](C)NC2=O)nn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E21 compound treatment 0.25 0.29539 0.437 0.333 0.4251 0.6102 0.4 0.43645 0.8702 1.1071 0.9633 3189047 BCB03_000418 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E22 compound treatment 0.0 0.045386 0.0672 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.2035 0.8677 3187595 BCB03_000419 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cn(C[C@@H](NC2=O)C(C)C)nn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E23 compound treatment -0.136 -0.090614 -0.1341 0.105 0.1971 0.2829 0.0 0.036445 0.0727 0.1279 0.3979 3189169 BCB03_000420 COc1ccc(cn1)c2cc3CO[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 E24 compound treatment 0.172 0.21739 0.3216 0.1 0.1921 0.2758 0.042 0.078445 0.1564 0.4352 0.9637 3187594 BCB03_000421 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F01 mock treatment 0.32 0.36539 0.5406 0.263 0.3551 0.5097 0.05 0.086445 0.1724 0.7059 0.9255 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F02 mock treatment 0.25 0.29539 0.437 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3706 0.8016 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F03 compound treatment 0.643 0.68839 1.0185 0.417 0.5091 0.7308 0.25 0.28645 0.5711 1.3397 0.9725 3071456 BCB03_000422 C/C=C\[C@@H](NCc1ccccc1Br)[C@@H](O)Cc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F04 compound treatment 0.95 0.99539 1.4727 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 0.8227 0.5561 3070995 BCB03_000423 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc4OCOc4c3)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F05 compound treatment 0.25 0.29539 0.437 0.304 0.3961 0.5686 0.158 0.19445 0.3877 0.8044 0.9868 3071457 BCB03_000424 CC(=CCN[C@H](CO)c1ccccc1)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F06 compound treatment -0.207 -0.16161 -0.2391 -0.529 -0.4369 -0.6271 0.625 0.66145 1.3189 0.2613 0.1766 2133134 BCB03_000425 CCCCC(=O)N(CCN1CCOCC1)[C@@H]2CC(=C[C@H](Oc3c(I)cc(CO)cc3OC)[C@H]2O)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F07 compound treatment 0.435 0.48039 0.7108 0.222 0.3141 0.4509 -0.062 -0.025555 -0.051 0.6413 0.7605 3071458 BCB03_000426 CC(=CCN(CC#C)[C@H](CO)c1ccccc1)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F08 compound treatment -0.417 -0.37161 -0.5498 -0.25 -0.1579 -0.2267 0.067 0.10345 0.2063 -0.3292 -0.523 2133147 BCB03_000427 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(CCN3CCOCC3)C(=O)C4CCCO4)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F09 mock treatment 0.077 0.12239 0.1811 0.238 0.3301 0.4739 0.059 0.095445 0.1903 0.488 0.9007 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F10 mock treatment -0.15 -0.10461 -0.1548 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0289 0.1338 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F11 compound treatment 1.038 1.0834 1.5742 0.81 0.9021 1.2949 1.1 1.1364 2.1624 2.905 0.9775 3187737 BCB03_000428 CC(=CCN(CC#Cc1ccccc1)[C@H](CO)c2ccccc2)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F12 compound treatment 3.171 3.2164 2.3629 1.727 1.8191 1.9417 1.75 1.7864 2.6276 4.0023 0.9926 3188671 BCB03_000429 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCCc3c[nH]c4ccccc34)[C@@H]2O)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F13 compound treatment -0.818 -0.77261 -1.1431 -0.474 -0.3819 -0.5482 -0.737 -0.70055 -1.3968 -1.7829 -0.9452 3071460 BCB03_000430 O=C1OC[C@@H](c2ccccc2)n3cc(/C=C/c4ccccc4)cc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F14 compound treatment 0.2 0.24539 0.3631 0.167 0.2591 0.3719 0.2 0.23645 0.4714 0.6965 0.9926 2129060 BCB03_000431 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCC3CCCCC3)[C@@H]2O)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F15 compound treatment -0.481 -0.43561 -0.6445 -0.522 -0.4299 -0.6171 -0.368 -0.33155 -0.6611 -1.1101 -0.9996 3071461 BCB03_000432 CC(=C)C/1CN([C@H](CO)c2ccccc2)C(=O)\C1=C/c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F16 compound treatment -0.091 -0.045614 -0.0675 -0.222 -0.1299 -0.1865 -0.071 -0.034555 -0.0689 -0.1864 -0.8879 2129057 BCB03_000433 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NC[C@@H]3CCCO3)[C@@H]2O)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F17 mock treatment 0.313 0.35839 0.5303 0.304 0.3961 0.5686 0.526 0.56245 1.1215 1.2819 0.9394 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F18 mock treatment -0.273 -0.22761 -0.3368 0.059 0.1511 0.2169 0.294 0.33045 0.6589 0.3112 0.4036 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F19 compound treatment -0.545 -0.49961 -0.7392 -0.353 -0.2609 -0.3745 -0.25 -0.21355 -0.4258 -0.8888 -0.954 3071462 BCB03_000434 OCC(/C=C/c1ccccc1)N(CC#C)C(C(=O)O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F20 compound treatment 0.3 0.34539 0.511 0.188 0.2801 0.4021 0.2 0.23645 0.4714 0.7994 0.9953 2129061 BCB03_000435 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NC3CCCCCC3)[C@@H]2O)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F21 compound treatment -1.87 -1.8246 -2.6996 -1.333 -1.2409 -1.7813 -1.111 -1.0746 -2.1426 -3.824 -0.9857 3071463 BCB03_000436 C/C=C/CN([C@H](CO[Si](C)(C)C(C)(C)C)c1ccccc1)C(=O)C#Cc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F22 compound treatment -0.381 -0.33561 -0.4966 0.0 0.092104 0.1322 -0.125 -0.088555 -0.1766 -0.3123 -0.5748 2129067 BCB03_000437 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCc3ccccc3F)[C@@H]2O)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F23 compound treatment -0.269 -0.22361 -0.3308 -0.045 0.047104 0.0676 0.05 0.086445 0.1724 -0.0525 -0.1384 3071464 BCB03_000438 O=C1OC[C@H](N(CC#C)C1/C=C/c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 F24 compound treatment -0.714 -0.66861 -0.9892 -0.333 -0.2409 -0.3458 -0.368 -0.33155 -0.6611 -1.1525 -0.9301 2129068 BCB03_000439 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCc3ccc(F)cc3)[C@@H]2O)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G01 compound treatment -0.348 -0.30261 -0.4477 0.25 0.3421 0.4911 0.455 0.49145 0.9799 0.5908 0.499 3189170 BCB03_000440 COc1cc(Cc2cc3CO[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)cc(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G02 compound treatment 0.174 0.21939 0.3246 -0.056 0.036104 0.0518 -0.235 -0.19855 -0.3959 -0.0112 -0.0219 3187594 BCB03_000441 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G03 mock treatment 0.0 0.045386 0.0672 0.118 0.2101 0.3016 0.067 0.10345 0.2063 0.332 0.8936 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G04 mock treatment 0.409 0.45439 0.6723 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.4293 0.6241 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G05 compound treatment 0.455 0.50039 0.7403 0.471 0.5631 0.8083 0.133 0.16945 0.3379 1.0892 0.9496 3189171 BCB03_000442 CC(C)[Si]1(OCc2cc(nc(CCc3ccccc3)c21)C4CC4)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G06 compound treatment 0.0 0.045386 0.0672 0.118 0.2101 0.3016 0.286 0.32245 0.6429 0.5841 0.8188 3187597 BCB03_000443 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cnnn4C[C@@H](NC2=O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G07 compound treatment 0.375 0.42039 0.622 0.176 0.2681 0.3849 0.067 0.10345 0.2063 0.7004 0.9216 3071182 BCB03_000444 CC(C)[Si]1(OCc2cc(CCCc3cc4CO[Si](C(C)C)(C(C)C)c4c(CCc5ccccc5)n3)nc(CCc6ccccc6)c21)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G08 compound treatment -0.217 -0.17161 -0.2539 0.105 0.1971 0.2829 0.0 0.036445 0.0727 0.0587 0.1517 3189696 BCB03_000445 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G09 compound treatment 0.045 0.090386 0.1337 0.105 0.1971 0.2829 -0.062 -0.025555 -0.051 0.2111 0.6659 3189286 BCB03_000446 CC(C)[Si]1(O[C@H](c2cc(nc(CCc3ccccc3)c21)c4ccc(o4)c5ccc(Cl)c(Cl)c5)c6ccccc6)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G10 compound treatment 0.231 0.27639 0.4089 0.045 0.1371 0.1968 -0.1 -0.063555 -0.1267 0.2766 0.5869 3187593 BCB03_000447 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cnnn4C[C@@H](Cc5ccccc5)NC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G11 compound treatment 0.071 0.11639 0.1722 0.0 0.092104 0.1322 0.053 0.089445 0.1783 0.2787 0.992 3189287 BCB03_000448 COc1c(C)cc(cc1C)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G12 compound treatment -0.219 -0.17361 -0.2569 -0.111 -0.018896 -0.0271 -0.05 -0.013555 -0.027 -0.1796 -0.6914 3414059 BCB03_000449 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)Cn4cc(CN(Cc5ccccc5)C2=O)nn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G13 compound treatment -0.043 0.0023863 0.0035 -0.16 -0.067896 -0.0975 -0.053 -0.016555 -0.033 -0.0733 -0.7118 3189288 BCB03_000450 COc1ccc(cn1)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G14 compound treatment -0.304 -0.25861 -0.3826 -0.056 0.036104 0.0518 -0.235 -0.19855 -0.3959 -0.4196 -0.7587 3414060 BCB03_000451 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)Cn4cc(nn4)C5(CCCCC5)NC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G15 compound treatment -0.727 -0.68161 -1.0085 -0.556 -0.4639 -0.6659 -0.267 -0.23055 -0.4597 -1.2321 -0.9529 3189289 BCB03_000452 COc1cc(Cc2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)c5ccccc5)cc(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G16 compound treatment -0.043 0.0023863 0.0035 -0.118 -0.025896 -0.0372 -0.067 -0.030555 -0.0609 -0.0546 -0.7641 3189561 BCB03_000453 CN1Cc2cn(C[C@H](Cc3ccccc3)NC(=O)c4cc(c(CC[C@@H](CO)NC1=O)o4)S(=O)(=O)c5ccc(C)cc5)nn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G17 compound treatment 1.043 1.0884 1.5778 0.765 0.8571 1.2303 0.6 0.63645 1.269 2.3539 0.9935 3189171 BCB03_000454 CC(C)[Si]1(OCc2cc(nc(CCc3ccccc3)c21)C4CC4)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G18 compound treatment 0.818 0.86339 1.2774 0.5 0.5921 0.8499 0.027 0.063445 0.1265 1.3013 0.8452 3189290 BCB03_000455 COc1ccc(cc1)[C@H]2OC[C@@H]3CC(CC=C)(CC=C)C(=O)N23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G19 mock treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 -0.25 -0.21355 -0.4258 -0.1796 -0.4142 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G20 mock treatment 0.045 0.090386 0.1337 -0.32 -0.2279 -0.3271 -0.187 -0.15055 -0.3002 -0.285 -0.6146 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G21 compound treatment -0.12 -0.074614 -0.1104 -0.111 -0.018896 -0.0271 -0.062 -0.025555 -0.051 -0.1088 -0.8735 3071182 BCB03_000456 CC(C)[Si]1(OCc2cc(CCCc3cc4CO[Si](C(C)C)(C(C)C)c4c(CCc5ccccc5)n3)nc(CCc6ccccc6)c21)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G22 compound treatment 0.48 0.52539 0.7773 0.227 0.3191 0.4581 0.05 0.086445 0.1724 0.8128 0.8848 3071255 BCB03_000457 NC(=N)NCC#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G23 compound treatment 0.2 0.24539 0.3631 0.19 0.2821 0.4049 0.0 0.036445 0.0727 0.4854 0.8846 3188910 BCB03_000458 CC(C)[Si]1(OCc2cc(nc(c21)c3ccc(Oc4ccccc4)cc3)c5ccc(o5)c6ccc(Cl)c(Cl)c6)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 G24 compound treatment -0.812 -0.76661 -1.1342 -0.421 -0.3289 -0.4721 -0.421 -0.38455 -0.7668 -1.3701 -0.9461 3189419 BCB03_000459 OC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H01 compound treatment 0.133 0.17839 0.2639 0.167 0.2591 0.3719 -0.053 -0.016555 -0.033 0.3481 0.7612 3071464 BCB03_000460 O=C1OC[C@H](N(CC#C)C1/C=C/c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H02 compound treatment 0.654 0.69939 1.0348 0.6 0.6921 0.9935 0.733 0.76945 1.5342 2.0568 0.9793 3071064 BCB03_000461 CCCC(=O)N(CCc1c[nH]c2ccccc12)[C@@H]3CC(=C[C@H](Oc4c(I)cc(CO)cc4OC)[C@H]3O)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H03 mock treatment 0.25 0.29539 0.437 0.444 0.5361 0.7696 0.188 0.22445 0.4475 0.955 0.963 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H04 mock treatment 0.923 0.96839 1.4328 0.529 0.6211 0.8916 0.375 0.41145 0.8204 1.8156 0.9676 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H05 compound treatment 0.154 0.19939 0.295 -0.292 -0.1999 -0.2869 0.176 0.21245 0.4236 0.2492 0.422 3071517 BCB03_000462 CC(=C)C1C(=C)CN([C@H](CO)c2ccccc2)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H06 compound treatment 0.458 0.50339 0.7448 0.0 0.092104 0.1322 0.118 0.15445 0.3079 0.6841 0.8377 2133032 BCB03_000463 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(CC3CCCCC3)C(=O)c4ccc(cc4)C(F)(F)F)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H07 compound treatment 0.19 0.23539 0.3483 -0.133 -0.040896 -0.0587 -0.067 -0.030555 -0.0609 0.132 0.3683 3187880 BCB03_000464 CC(C)(C)OC(=O)N(CC#C)[C@H](CO)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H08 compound treatment -0.778 -0.73261 -1.0839 -0.15 -0.057896 -0.0831 0.056 0.092445 0.1843 -0.5674 -0.5146 2133035 BCB03_000465 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(CC3CCCCC3)C(=O)c4cc5ccccc5oc4=O)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H09 compound treatment 0.167 0.21239 0.3142 0.261 0.3531 0.5069 0.158 0.19445 0.3877 0.6979 0.9811 3071519 BCB03_000466 CC(=CCN([C@H](CO)c1ccccc1)C(=O)C#Cc2ccccc2)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H10 compound treatment -0.158 -0.11261 -0.1666 0.143 0.2351 0.3375 0.235 0.27145 0.5412 0.4111 0.6236 2133267 BCB03_000467 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(Cc3ccc(F)cc3)C(=O)C4CCCO4)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H11 compound treatment 0.065 0.11039 0.1633 -0.048 0.044104 0.0633 0.263 0.29945 0.5971 0.4756 0.7643 3071520 BCB03_000468 OC[C@@H](N(C/C=C/c1ccccc1)CC#C)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H12 compound treatment 0.256 0.30139 0.4459 0.923 1.0151 1.4571 0.583 0.61945 1.2351 1.8118 0.9237 2133153 BCB03_000469 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(CCN3CCOCC3)C(=O)C4CCOC4)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H13 compound treatment -1.269 -1.2236 -1.8104 -0.778 -0.6859 -0.9846 -0.588 -0.55155 -1.0997 -2.2486 -0.9626 3071521 BCB03_000470 CC(C)(C)[Si](C)(C)OC[C@@H](N(C/C=C/c1ccccc1)CC#C)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H14 compound treatment 0.2 0.24539 0.3631 0.25 0.3421 0.4911 0.2 0.23645 0.4714 0.7653 0.992 2132929 BCB03_000471 CC/C=C/C(=O)N(C[C@@H]1CCCO1)[C@@H]2CC(=C[C@H](Oc3c(I)cc(CO)cc3OC)[C@H]2O)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H15 compound treatment -1.568 -1.5226 -2.2528 -0.783 -0.6909 -0.9918 -0.632 -0.59555 -1.1875 -2.5588 -0.9363 3071522 BCB03_000472 O=C1OC[C@H](N2CC(=CC21)/C=C/c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H16 compound treatment -0.385 -0.33961 -0.5025 -0.235 -0.1429 -0.2051 0.0 0.036445 0.0727 -0.3666 -0.6695 2133065 BCB03_000473 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(C3CCCCCC3)C(=O)c4cc5ccccc5oc4=O)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H17 compound treatment -0.04 0.0053863 0.008 -0.051 0.041104 0.059 -0.187 -0.15055 -0.3002 -0.1346 -0.44 3071523 BCB03_000474 OCC(/C=C/c1ccccc1)N(CC#C)Cc2ccccc2Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H18 compound treatment -2.185 -2.1396 -3.1657 -1.474 -1.3819 -1.9837 -1.111 -1.0746 -2.1426 -4.21 -0.9776 2133224 BCB03_000475 CCCCC(=O)N(Cc1ccccc1F)[C@@H]2CC(=C[C@H](Oc3c(I)cc(CO)cc3OC)[C@H]2O)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H19 mock treatment 0.045 0.090386 0.1337 -0.333 -0.2409 -0.3458 -0.111 -0.074555 -0.1487 -0.2083 -0.5214 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H20 mock treatment -0.269 -0.22361 -0.3308 0.211 0.3031 0.4351 0.222 0.25845 0.5153 0.3577 0.4762 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H21 compound treatment -0.333 -0.28761 -0.4255 -0.224 -0.1319 -0.1893 0.174 0.21045 0.4196 -0.1127 -0.1798 3071524 BCB03_000476 OCC1C=C(CN1Cc2ccccc2Br)/C=C/c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H22 compound treatment 0.235 0.28039 0.4148 0.7 0.7921 1.137 0.6 0.63645 1.269 1.6286 0.9287 2133510 BCB03_000477 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(CCc3cccc(F)c3)C(=O)CCC4CCCC4)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H23 compound treatment -0.903 -0.85761 -1.2689 -0.35 -0.2579 -0.3702 -0.263 -0.22655 -0.4517 -1.2071 -0.8642 3414064 BCB03_000478 O=S1(=O)N2CCC[C@@H]2[C@@H](Oc3ccccc31)C#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 H24 compound treatment -0.111 -0.065614 -0.0971 0.0 0.092104 0.1322 0.143 0.17945 0.3578 0.2269 0.5764 2128988 BCB03_000479 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H]3O[C@@H]32)C(=O)NCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I01 compound treatment 0.263 0.30839 0.4563 0.056 0.1481 0.2126 0.125 0.16145 0.3219 0.572 0.9574 3070742 BCB03_000480 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccc(Oc5ccccc5)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I02 compound treatment 0.684 0.72939 1.0792 0.579 0.6711 0.9633 0.467 0.50345 1.0038 1.7588 0.9989 3189420 BCB03_000481 COc1ccc(cc1)[C@H]2OC[C@@H]3C[C@](Cc4ccccc4)(C(=O)OCC=C)C(=O)N23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I03 compound treatment -0.143 -0.097614 -0.1444 -0.235 -0.1429 -0.2051 -0.056 -0.019555 -0.039 -0.2243 -0.8836 3070750 BCB03_000482 COc1ccc(cn1)c2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccc(Oc5ccccc5)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I04 compound treatment 0.227 0.27239 0.403 -0.118 -0.025896 -0.0372 0.235 0.27145 0.5412 0.5237 0.7749 1035256 BCB03_000483 C#CCNCc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I05 mock treatment 0.263 0.30839 0.4563 0.188 0.2801 0.4021 -0.222 -0.18555 -0.37 0.282 0.3961 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I06 mock treatment 0.474 0.51939 0.7685 0.25 0.3421 0.4911 0.143 0.17945 0.3578 0.9338 0.9532 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I07 compound treatment 0.105 0.15039 0.2225 0.25 0.3421 0.4911 0.2 0.23645 0.4714 0.6842 0.9553 3188915 BCB03_000484 CC(C)[Si]1(OCc2cc(nc(c21)c3ccc(Oc4ccccc4)cc3)C5CC5)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I08 compound treatment 0.105 0.15039 0.2225 0.059 0.1511 0.2169 0.125 0.16145 0.3219 0.4395 0.9824 3071258 BCB03_000485 CC(C)[C@H](N=[N+]=[N-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I09 compound treatment -0.1 -0.054614 -0.0808 0.167 0.2591 0.3719 0.071 0.10745 0.2142 0.2918 0.668 3070808 BCB03_000486 CC(C)[Si]1(O[C@H](c2cc(nc(c21)c3ccc(Oc4ccccc4)cc3)C5CC5)c6ccccc6)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I10 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 3189550 BCB03_000487 COc1cccc(C[C@]2(C[C@@H](CO)NC2=O)C(=O)OCc3ccccc3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I11 compound treatment 0.182 0.22739 0.3364 0.211 0.3031 0.4351 0.167 0.20345 0.4056 0.6796 0.9945 3070078 BCB03_000488 CC[C@@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccc(Oc4ccccc4)cc3)c5cc(C)c(OC)c(C)c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I12 compound treatment -0.069 -0.023614 -0.0349 -0.4 -0.3079 -0.442 -0.043 -0.0065547 -0.0131 -0.2829 -0.6378 3189551 BCB03_000489 COc1cccc(C[C@@]2(C[C@@H](CO)NC2=O)C(=O)OCc3ccccc3)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I13 compound treatment -0.684 -0.63861 -0.9449 -0.889 -0.7969 -1.1439 -0.562 -0.52555 -1.0479 -1.811 -0.997 3070690 BCB03_000490 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)C(=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I14 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 3071267 BCB03_000491 CN(C)S(=O)(=O)NCC#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I15 compound treatment -0.654 -0.60861 -0.9005 -0.526 -0.4339 -0.6228 -0.368 -0.33155 -0.6611 -1.2612 -0.9861 3071259 BCB03_000492 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#Cc4ccccc4)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I16 compound treatment 2.0 2.0454 2.055 11.938 12.03 2.9242 9.294 9.3304 3.9162 5.1358 0.9687 3189556 BCB03_000493 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I17 compound treatment 1.65 1.6954 1.9168 0.563 0.6551 0.9404 -0.1 -0.063555 -0.1267 1.5764 0.7371 3071266 BCB03_000494 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#CCCc4ccccc4)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I18 compound treatment -0.053 -0.0076137 -0.0113 -0.437 -0.3449 -0.4951 -0.214 -0.17755 -0.354 -0.4967 -0.816 3188911 BCB03_000495 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@H](Cc3ccccc3)Cn4cc(CN(C)C2=O)nn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I19 compound treatment -0.211 -0.16561 -0.245 -0.125 -0.032896 -0.0472 -0.133 -0.096555 -0.1925 -0.2799 -0.888 3189415 BCB03_000496 CCCCCCC#C[Si](O[C@@H](C#C)c1ccccc1)(C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I20 compound treatment 0.0 0.045386 0.0672 0.211 0.3031 0.4351 0.063 0.099445 0.1983 0.4045 0.8377 3188912 BCB03_000497 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@H](C)Cn3cc(CN(C)C2=O)nn3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I21 mock treatment -0.053 -0.0076137 -0.0113 -0.167 -0.074896 -0.1075 0.0 0.036445 0.0727 -0.0266 -0.2044 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I22 mock treatment -0.15 -0.10461 -0.1548 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 -0.0424 -0.2023 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I23 compound treatment -2.043 -1.9976 -2.9556 -1.421 -1.3289 -1.9076 -1.421 -1.3846 -2.7607 -4.4016 -0.9843 3189416 BCB03_000498 CCCCCCC#C[Si](OCC#CC)(C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 I24 compound treatment -0.844 -0.79861 -1.1816 -0.35 -0.2579 -0.3702 -0.381 -0.34455 -0.687 -1.2926 -0.9128 3188913 BCB03_000499 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)Cn4cc(CN(C)C2=O)nn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J01 compound treatment -0.81 -0.76461 -1.1313 0.053 0.1451 0.2083 0.111 0.14745 0.294 -0.3632 -0.3059 3071594 BCB03_000500 O=S1(=O)N2CCC[C@H]2[C@H](Oc3ccccc31)C#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J02 compound treatment -0.333 -0.28761 -0.4255 -0.235 -0.1429 -0.2051 -0.2 -0.16355 -0.3261 -0.5524 -0.9623 3187871 BCB03_000501 OCCNC(=O)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@@H](C1)N(Cc3ccco3)C(=O)Cc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J03 compound treatment -0.667 -0.62161 -0.9197 -0.579 -0.4869 -0.6989 -0.412 -0.37555 -0.7488 -1.3668 -0.9929 3071530 BCB03_000502 CCOC(=O)[C@H]1C[C@H]2O[C@]32C[C@H]1C(=O)N4CCCC4[C@@H]3O[Si](C)(C)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J04 compound treatment -1.55 -1.5046 -2.2262 -1.2 -1.1079 -1.5903 -0.833 -0.79655 -1.5883 -3.1204 -0.9864 2129008 BCB03_000503 OCCNC(=O)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@@H](C1)NCc3ccc(F)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J05 mock treatment 1.423 1.4684 1.8082 -0.05 0.042104 0.0604 0.0 0.036445 0.0727 1.1208 0.619 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J06 mock treatment 0.455 0.50039 0.7403 0.188 0.2801 0.4021 0.294 0.33045 0.6589 1.04 0.9724 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J07 compound treatment -0.045 3.8632E-4 6.0E-4 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.1911 0.802 3071528 BCB03_000504 CCOC(=O)[C@H]1CC=C2CC1C(=O)N3CCC[C@@H]3[C@@H]2O[Si](C)(C)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J08 compound treatment -0.952 -0.90661 -1.3414 -0.25 -0.1579 -0.2267 -0.25 -0.21355 -0.4258 -1.1511 -0.8075 3187877 BCB03_000505 CC(C)C[C@@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/CC\C=C\CNC(=O)[C@@H](C)NC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J09 compound treatment -1.364 -1.3186 -1.951 -0.737 -0.6449 -0.9257 -0.722 -0.68555 -1.3669 -2.45 -0.9587 3071529 BCB03_000506 CCOC(=O)[C@@H]1CC2O[C@@]32C[C@@H]1C(=O)N4CCC[C@@H]4[C@H]3O[Si](C)(C)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J10 compound treatment -0.048 -0.0026137 -0.0039 0.158 0.2501 0.359 0.0 0.036445 0.0727 0.247 0.6743 3188005 BCB03_000507 CC(C)C[C@@H]1NC(=O)C(NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/CC\C=C\CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C)[C@@H](C)OCc6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J11 compound treatment -2.111 -2.0656 -3.0562 -1.238 -1.1459 -1.6449 -1.2 -1.1636 -2.32 -4.0536 -0.971 3071527 BCB03_000508 CCOC(=O)[C@@H]1CC=C2CC1C(=O)N3CCC[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J12 compound treatment -1.024 -0.97861 -1.4479 -0.19 -0.097896 -0.1405 -0.263 -0.22655 -0.4517 -1.1779 -0.7733 3188007 BCB03_000509 CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/CC\C=C\CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J13 compound treatment 0.857 0.90239 1.3351 1.316 1.4081 1.7564 1.556 1.5924 2.5113 3.2348 0.9677 3071654 BCB03_000510 [O-][N+](=O)c1ccccc1S(=O)(=O)N2CCC[C@@H]2[C@H]3OCC=C3C(=C)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J14 compound treatment -0.455 -0.40961 -0.606 -0.5 -0.4079 -0.5855 -0.318 -0.28155 -0.5614 -1.0121 -0.9995 3188008 BCB03_000511 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/CC\C=C\CNC(=O)[C@@H]5CCCN5C(=O)[C@H](Cc6ccccc6)NC4=O)[C@@H]7O[C@@]71C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J15 compound treatment -0.083 -0.037614 -0.0557 -0.273 -0.1809 -0.2597 -0.222 -0.18555 -0.37 -0.3957 -0.8688 3071597 BCB03_000512 Cc1ccc(cc1)S(=O)(=O)NC/C=C\C(=C)[C@H](O)[C@H]2CCCN2S(=O)(=O)c3ccccc3[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J16 compound treatment -0.5 -0.45461 -0.6726 -0.158 -0.065896 -0.0946 0.0 0.036445 0.0727 -0.401 -0.587 3188142 BCB03_000513 C[C@@H](OCc1ccccc1)C2NC(=O)[C@@]3(C4[C@H](Cc5ccccc5)NC3=O)C(/C=C/C\C=C/CNC(=O)[C@@H](C)NC2=O)[C@@H]6O[C@]6(C)[C@H]4C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J17 compound treatment -0.154 -0.10861 -0.1607 0.0 0.092104 0.1322 0.118 0.15445 0.3079 0.1613 0.4341 3071598 BCB03_000514 Cc1ccc(cc1)S(=O)(=O)NC/C=C/C(=C)[C@H](O)[C@H]2CCCN2S(=O)(=O)c3ccccc3[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J18 compound treatment -0.409 -0.36361 -0.538 -0.187 -0.094896 -0.1362 0.353 0.38945 0.7765 0.0591 0.0619 3188271 BCB03_000515 CC(C)C[C@H]1NC(=O)CNC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J19 compound treatment 0.696 0.74139 1.0969 0.375 0.4671 0.6705 0.2 0.23645 0.4714 1.2926 0.944 3188138 BCB03_000516 Cc1ccc(cc1)S(=O)(=O)N(CCC=C)CC#C[C@H]2Oc3ccccc3S(=O)(=O)N4CCC[C@@H]24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J20 compound treatment -0.364 -0.31861 -0.4714 0.125 0.2171 0.3116 -0.125 -0.088555 -0.1766 -0.1942 -0.328 3188272 BCB03_000517 CC(C)C[C@H]1NC(=O)C(NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C)[C@@H](C)OCc6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J21 mock treatment -0.429 -0.38361 -0.5676 -0.333 -0.2409 -0.3458 0.059 0.095445 0.1903 -0.4175 -0.6039 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J22 mock treatment 0.2 0.24539 0.3631 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.4663 0.8885 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J23 compound treatment -0.48 -0.43461 -0.643 -0.043 0.049104 0.0705 -0.158 -0.12155 -0.2424 -0.4705 -0.6811 3071656 BCB03_000518 CN1C(=C)C2CC3C4C(C5CO[C@H]([C@H]6CCCN6S(=O)(=O)c7ccccc7[N+](=O)[O-])C5=C3CC2C1=O)C(=O)N(C)C4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 J24 compound treatment -1.643 -1.5976 -2.3638 -0.524 -0.4319 -0.62 -0.65 -0.61355 -1.2234 -2.429 -0.8888 3188275 BCB03_000519 CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K01 compound treatment -0.87 -0.82461 -1.2201 -0.6 -0.5079 -0.7291 -0.5 -0.46355 -0.9243 -1.659 -0.9785 3071254 BCB03_000520 CC(C)[Si](O[C@@H](C#C)c1ccccc1)(C#Cc2ccccc2)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K02 compound treatment -0.045 3.8632E-4 6.0E-4 -0.059 0.033104 0.0475 -0.187 -0.15055 -0.3002 -0.1455 -0.4789 3220747 BCB03_000521 COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCCC2)oc(C(=O)Cc3ccccc3)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K03 compound treatment -1.273 -1.2276 -1.8163 -1.111 -1.0189 -1.4626 -0.706 -0.66955 -1.335 -2.6639 -0.9914 3189418 BCB03_000522 CC#CCO[Si](C#Cc1ccccc1)(C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K04 compound treatment 0.174 0.21939 0.3246 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 0.2593 0.7702 3220749 BCB03_000523 COC(=O)c1c(CC[C@@H](CO)NC(=O)NCC(C)C)oc(C(=O)Cc2ccccc2)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K05 compound treatment 0.0 0.045386 0.0672 -0.294 -0.2019 -0.2898 -0.071 -0.034555 -0.0689 -0.1683 -0.5512 3071256 BCB03_000524 CC(C)[Si](O[C@@H](C#C)c1ccccc1)(C#Cc2ccc(Oc3ccccc3)cc2)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K06 compound treatment 0.217 0.26239 0.3882 0.278 0.3701 0.5313 0.333 0.36945 0.7366 0.9562 0.968 3220751 BCB03_000525 COC(=O)c1c(CC[C@@H](CO)NC(=O)Nc2ccc(OC)cc2)oc(C(=O)Cc3ccccc3)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K07 mock treatment -0.364 -0.31861 -0.4714 0.111 0.2031 0.2915 -0.125 -0.088555 -0.1766 -0.2058 -0.3537 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K08 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K09 compound treatment 0.192 0.23739 0.3512 0.167 0.2591 0.3719 0.063 0.099445 0.1983 0.532 0.9697 3071257 BCB03_000526 CC[C@@H](O[Si](C#Cc1ccc(Oc2ccccc2)cc1)(C(C)C)C(C)C)C#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K10 compound treatment -0.417 -0.37161 -0.5498 -0.238 -0.1459 -0.2094 -0.263 -0.22655 -0.4517 -0.6992 -0.9426 3220772 BCB03_000527 COC(=O)c1c(CC[C@@H](CO)NC(=O)NCCc2c[nH]c3ccccc23)oc(C(=O)Cc4ccccc4)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K11 compound treatment -0.333 -0.28761 -0.4255 -0.143 -0.050896 -0.0731 -0.111 -0.074555 -0.1487 -0.3737 -0.8184 3189421 BCB03_000528 CC(C)[Si](Oc1ccccc1Br)(C#CCCCC#N)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K12 compound treatment -0.062 -0.016614 -0.0246 -0.158 -0.065896 -0.0946 0.1 0.13645 0.2721 0.0883 0.3053 3220775 BCB03_000529 COC(=O)c1c(CC[C@@H](CO)NC(=O)Nc2nc[nH]n2)oc(C(=O)Cc3ccccc3)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K13 compound treatment -0.44 -0.39461 -0.5839 -0.167 -0.074896 -0.1075 -0.381 -0.34455 -0.687 -0.7958 -0.8765 3189422 BCB03_000530 CC[C@@H](O[Si](C#CCCCC#N)(C(C)C)C(C)C)C#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K14 compound treatment 0.957 1.0024 1.4831 0.647 0.7391 1.061 0.688 0.72445 1.4445 2.3028 0.9899 3220649 BCB03_000531 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn3cc(nn3)C4(O)CCCCC4)oc(C(=O)C)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K15 mock treatment 0.143 0.18839 0.2787 -0.222 -0.1299 -0.1865 0.0 0.036445 0.0727 0.0952 0.2775 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K16 mock treatment -0.227 -0.18161 -0.2687 0.278 0.3701 0.5313 0.067 0.10345 0.2063 0.2707 0.4296 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K17 compound treatment 0.917 0.96239 1.4239 0.412 0.5041 0.7236 0.357 0.39345 0.7845 1.6928 0.9513 3189552 BCB03_000532 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K18 compound treatment -0.087 -0.041614 -0.0616 0.0 0.092104 0.1322 -0.059 -0.022555 -0.045 0.0148 0.0971 3220651 BCB03_000533 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn3cc(nn3)c4cncn4C)oc(C(=O)C)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K19 compound treatment 0.143 0.18839 0.2787 0.056 0.1481 0.2126 0.063 0.099445 0.1983 0.3981 0.9886 3189553 BCB03_000534 CC[C@@H](O[Si](C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C)c1cn(nn1)[C@H](CO)Cc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K20 compound treatment 1.125 1.1704 1.6339 1.111 1.2031 1.6398 2.471 2.5074 2.9556 3.5964 0.958 3220653 BCB03_000535 CCCCc1cn(C[C@H](Cc2ccccc2)NC(=O)N[C@H](CO)CCc3oc(C(=O)C)c(C(=O)OC)c3C(=O)OC)nn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K21 compound treatment 0.609 0.65439 0.9682 0.474 0.5661 0.8126 0.235 0.27145 0.5412 1.3406 0.975 3189554 BCB03_000536 CC[C@@H](O[Si](C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C)c1cn(Cc2cccc(Cl)c2)nn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K22 compound treatment 0.417 0.46239 0.6841 0.238 0.3301 0.4739 -0.105 -0.068555 -0.1367 0.5896 0.6992 3220655 BCB03_000537 CCOC(=O)c1cn(C[C@H](Cc2ccccc2)NC(=O)N[C@H](CO)CCc3oc(C(=O)C)c(C(=O)OC)c3C(=O)OC)nn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K23 mock treatment -0.292 -0.24661 -0.3649 -0.143 -0.050896 -0.0731 0.0 0.036445 0.0727 -0.2109 -0.5562 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 K24 mock treatment 0.147 0.19239 0.2846 0.105 0.1971 0.2829 0.0 0.036445 0.0727 0.3696 0.9063 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L01 compound treatment -0.385 -0.33961 -0.5025 -0.091 0.0011041 0.0016 0.158 0.19445 0.3877 -0.0653 -0.103 3071655 BCB03_000538 CN1C(=O)C2CC=C(CC2C1=O)C3=CCO[C@@H]3[C@H]4CCCN4S(=O)(=O)c5ccccc5[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L02 compound treatment -0.75 -0.70461 -1.0425 -0.067 0.025104 0.036 -0.067 -0.030555 -0.0609 -0.6163 -0.5898 3188392 BCB03_000539 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@@H]5CCCN5C(=O)CNC4=O)[C@@H]6O[C@@]61C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L03 compound treatment 0.162 0.20739 0.3068 -0.125 -0.032896 -0.0472 0.158 0.19445 0.3877 0.3737 0.7525 3188141 BCB03_000540 C=CC(=C)[C@H]1Oc2ccccc2S(=O)(=O)N3CCC[C@@H]13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L04 compound treatment 0.038 0.083386 0.1234 -0.111 -0.018896 -0.0271 0.125 0.16145 0.3219 0.2414 0.6981 3188274 BCB03_000541 CC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@H]4[C@@H](C1)C(=O)N(Cc5ccccc5)C4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L05 compound treatment -0.24 -0.19461 -0.2879 -0.049 0.043104 0.0619 0.0 0.036445 0.0727 -0.0886 -0.292 3071592 BCB03_000542 CN1C(=O)C2CC=C(CC2C1=O)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L06 compound treatment -0.103 -0.057614 -0.0852 -0.1 -0.0078959 -0.0113 0.0 0.036445 0.0727 -0.0138 -0.1226 3070931 BCB03_000543 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)C)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L07 mock treatment 0.115 0.16039 0.2373 0.043 0.1351 0.1939 -0.056 -0.019555 -0.039 0.2265 0.733 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L08 mock treatment -0.69 -0.64461 -0.9537 -0.2 -0.1079 -0.1549 0.182 0.21845 0.4356 -0.3886 -0.3666 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L09 compound treatment -1.875 -1.8296 -2.707 -0.241 -0.1489 -0.2137 -0.577 -0.54055 -1.0778 -2.3086 -0.7902 3071592 BCB03_000544 CN1C(=O)C2CC=C(CC2C1=O)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L10 compound treatment 0.468 0.51339 0.7596 0.655 0.7471 1.0724 0.65 0.68645 1.3687 1.8479 0.9739 3070933 BCB03_000545 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COC)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L11 compound treatment -0.5 -0.45461 -0.6726 -0.429 -0.3369 -0.4836 -0.211 -0.17455 -0.348 -0.8685 -0.9665 3071581 BCB03_000546 O=C1C2CC=C(CC2C(=O)c3ccccc13)[C@H]4Oc5ccccc5S(=O)(=O)N6CCC[C@@H]46 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L12 compound treatment 1.273 1.3184 1.7256 1.313 1.4051 1.7548 1.571 1.6074 2.5208 3.4648 0.9835 3188523 BCB03_000547 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COc4ccccc4)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L13 compound treatment 0.083 0.12839 0.19 0.095 0.1871 0.2686 0.0 0.036445 0.0727 0.3067 0.9103 3071582 BCB03_000548 O=C1c2ccccc2C(=O)c3cc(ccc13)[C@H]4Oc5ccccc5S(=O)(=O)N6CCC[C@@H]46 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L14 compound treatment 0.536 0.58139 0.8602 0.118 0.2101 0.3016 0.188 0.22445 0.4475 0.9291 0.915 3188524 BCB03_000549 CC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2n4n(C1)c(=O)n(c5ccccc5)c4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L15 mock treatment -0.457 -0.41161 -0.609 0.217 0.3091 0.4437 0.0 0.036445 0.0727 -0.0535 -0.0706 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L16 mock treatment 0.0 0.045386 0.0672 -0.222 -0.1299 -0.1865 0.0 0.036445 0.0727 -0.0269 -0.1276 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L17 compound treatment 0.167 0.21239 0.3142 -0.042 0.050104 0.0719 -0.062 -0.025555 -0.051 0.1935 0.593 3071529 BCB03_000550 CCOC(=O)[C@@H]1CC2O[C@@]32C[C@@H]1C(=O)N4CCC[C@@H]4[C@H]3O[Si](C)(C)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L18 compound treatment -0.393 -0.34761 -0.5143 -0.105 -0.012896 -0.0185 -0.263 -0.22655 -0.4517 -0.5684 -0.8301 3188525 BCB03_000551 COCC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2n4n(C1)c(=O)n(c5ccccc5)c4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L19 compound treatment -0.083 -0.037614 -0.0557 0.083 0.1751 0.2514 0.095 0.13145 0.2621 0.2643 0.7194 3071527 BCB03_000552 CCOC(=O)[C@@H]1CC=C2CC1C(=O)N3CCC[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L20 compound treatment 0.0 0.045386 0.0672 0.333 0.4251 0.6102 0.28 0.31645 0.631 0.7554 0.858 3188526 BCB03_000553 OB1C[C@H]2C(=C(COc3ccccc3)Cn4n2c(=O)n(c5ccccc5)c4=O)[C@@H](CCc6ccccc6)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L21 compound treatment 1.07 1.1154 1.5967 0.429 0.5211 0.748 0.56 0.59645 1.1893 2.0403 0.9593 3071531 BCB03_000554 CCOC(=O)[C@@H]1[C@@H]2CN(CCC2=C[C@@H]3[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]4CCCN4C(=O)[C@@H]13)S(=O)(=O)c5ccc(C)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L22 compound treatment 0.0 0.045386 0.0672 0.038 0.1301 0.1868 0.368 0.40445 0.8064 0.6122 0.7371 3188538 BCB03_000555 CCCC[C@H]1OB(O)C[C@H]2C1=C(C)Cn3n2c(=O)n(c4ccccc4)c3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L23 mock treatment 0.114 0.15939 0.2358 -0.111 -0.018896 -0.0271 -0.042 -0.0055547 -0.0111 0.1141 0.4801 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 L24 mock treatment -0.171 -0.12561 -0.1859 0.35 0.4421 0.6346 0.0 0.036445 0.0727 0.3011 0.4525 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M01 compound treatment 0.611 0.65639 0.9712 0.579 0.6711 0.9633 0.563 0.59945 1.1952 1.807 0.9947 3071269 BCB03_000556 CC[C@@H](O[Si](C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C)c1cn(nn1)[C@H](C)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M02 compound treatment -0.556 -0.51061 -0.7555 -0.333 -0.2409 -0.3458 -0.267 -0.23055 -0.4597 -0.9012 -0.9491 3220657 BCB03_000557 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](C)Cn2cc(nn2)c3ccccn3)oc(C(=O)C)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M03 compound treatment 0.25 0.29539 0.437 0.316 0.4081 0.5858 0.25 0.28645 0.5711 0.9203 0.9922 3189557 BCB03_000558 CCCC#C[Si](O[C@H](CC)c1cn(Cc2ccccc2)nn1)(C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M04 compound treatment 0.619 0.66439 0.983 0.875 0.9671 1.3882 0.5 0.53645 1.0696 1.9866 0.9887 3220659 BCB03_000559 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](C)Cn2cc(nn2)C3(O)CCCCC3)oc(C(=O)C)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M05 compound treatment 0.25 0.29539 0.437 0.176 0.2681 0.3849 -0.176 -0.13955 -0.2783 0.3139 0.4863 3071329 BCB03_000560 CCCC#C[Si](O[C@H](CC)c1cn(nn1)[C@H](CO)Cc2ccccc2)(C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M06 compound treatment 0.202 0.24739 0.366 -0.235 -0.1429 -0.2051 -0.143 -0.10655 -0.2125 -0.0298 -0.0633 3220661 BCB03_000561 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](C)Cn2cc(nn2)C3(O)CCCC3)oc(C(=O)C)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M07 compound treatment 0.632 0.67739 1.0022 0.313 0.4051 0.5815 0.2 0.23645 0.4714 1.1866 0.9485 3071331 BCB03_000562 CCCC#C[Si](O[C@H](CC)c1cn(nn1)[C@H](C)c2ccccc2)(C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M08 compound treatment 0.238 0.28339 0.4193 0.368 0.4601 0.6605 0.188 0.22445 0.4475 0.8818 0.9784 3220665 BCB03_000563 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cn2cc(Cc3ccccc3)nn2)C(C)C)oc(C(=O)C)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M09 mock treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 -0.143 -0.10655 -0.2125 -0.0565 -0.2478 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M10 mock treatment 0.136 0.18139 0.2684 0.158 0.2501 0.359 0.2 0.23645 0.4714 0.6344 0.9752 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M11 compound treatment 0.043 0.088386 0.1308 0.105 0.1971 0.2829 0.053 0.089445 0.1783 0.3418 0.9519 3071332 BCB03_000564 CCCCCCC#C[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M12 compound treatment 0.889 0.93439 1.3825 0.476 0.5681 0.8155 0.238 0.27445 0.5472 1.5849 0.9346 3220667 BCB03_000565 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cn2cc(nn2)C3(O)CCCCC3)C(C)C)oc(C(=O)C)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M13 mock treatment 0.111 0.15639 0.2314 -0.111 -0.018896 -0.0271 -0.059 -0.022555 -0.045 0.092 0.3876 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M14 mock treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.206 0.8639 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M15 compound treatment -0.667 -0.62161 -0.9197 -0.437 -0.3449 -0.4951 -0.333 -0.29655 -0.5913 -1.1582 -0.965 3189692 BCB03_000566 CCCCCCC#C[Si](O[C@@H](c1cn(nn1)[C@H](CO)Cc2ccccc2)c3ccccc3)(C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M16 compound treatment 0.095 0.14039 0.2077 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.3107 0.9829 3220669 BCB03_000567 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cn2cc(nn2)c3cncn3C)C(C)C)oc(C(=O)C)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M17 compound treatment 0.45 0.49539 0.733 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 0.4154 0.5637 3189693 BCB03_000568 CCCCCCC#C[Si](O[C@@H](c1cn(Cc2cccc(Cl)c2)nn1)c3ccccc3)(C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M18 compound treatment 0.0 0.045386 0.0672 -0.471 -0.3789 -0.5439 -0.4 -0.36355 -0.7249 -0.6938 -0.7634 3414054 BCB03_000569 COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCC[C@H]2Cn3cc(nn3)c4ccccn4)oc(C(=O)C)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M19 compound treatment -0.2 -0.15461 -0.2288 -0.25 -0.1579 -0.2267 -0.067 -0.030555 -0.0609 -0.2981 -0.9096 3189694 BCB03_000570 CCCCCCC#C[Si](O[C@@H](c1cn(nn1)[C@H](C)c2ccccc2)c3ccccc3)(C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M20 compound treatment -0.368 -0.32261 -0.4773 -0.294 -0.2019 -0.2898 -0.133 -0.096555 -0.1925 -0.5541 -0.938 3414055 BCB03_000571 COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCC[C@H]2Cn3cc(Cc4ccccc4)nn3)oc(C(=O)C)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M21 compound treatment 0.6 0.64539 0.9549 0.588 0.6801 0.9763 0.267 0.30345 0.605 1.4643 0.9803 3071395 BCB03_000572 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#CCCCC#N)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M22 compound treatment -0.3 -0.25461 -0.3767 -0.053 0.039104 0.0561 0.0 0.036445 0.0727 -0.1431 -0.3691 3414056 BCB03_000573 COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCC[C@H]2Cn3cc(nn3)C4(O)CCCCC4)oc(C(=O)C)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M23 compound treatment -0.095 -0.049614 -0.0734 -0.056 0.036104 0.0518 -0.263 -0.22655 -0.4517 -0.2733 -0.5933 3189697 BCB03_000574 CC(C)[Si](O[C@@H](c1cn(nn1)[C@H](CO)Cc2ccccc2)c3ccccc3)(C#CCCCC#N)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 M24 compound treatment -0.158 -0.11261 -0.1666 -0.095 -0.0028959 -0.0042 -0.143 -0.10655 -0.2125 -0.2213 -0.8194 3414057 BCB03_000575 CCCCc1cn(C[C@@H]2CCCN2C(=O)N[C@H](CO)CCc3oc(C(=O)C)c(C(=O)OC)c3C(=O)OC)nn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N01 compound treatment 1.273 1.3184 1.7256 5.5 5.5921 2.6158 3.714 3.7504 3.3059 4.4152 0.9693 3071585 BCB03_000576 OCCOCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N02 compound treatment 0.318 0.36339 0.5376 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.4726 0.8133 3215882 BCB03_000577 CCCC[C@H]1OB(O)C[C@H]2C1=C(COC)Cn3n2c(=O)n(c4ccccc4)c3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N03 compound treatment 0.92 0.96539 1.4283 0.818 0.9101 1.3064 0.45 0.48645 0.9699 2.1389 0.9879 3188130 BCB03_000578 OCCCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N04 compound treatment -0.19 -0.14461 -0.214 0.059 0.1511 0.2169 0.214 0.25045 0.4994 0.29 0.4958 3215880 BCB03_000579 CCCC[C@H]1OB(O)C[C@H]2C1=C(COc3ccccc3)Cn4n2c(=O)n(c5ccccc5)c4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N05 compound treatment 0.2 0.24539 0.3631 0.421 0.5131 0.7365 0.294 0.33045 0.6589 1.0153 0.9643 3071587 BCB03_000580 OCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N06 compound treatment 0.391 0.43639 0.6457 0.375 0.4671 0.6705 0.389 0.42545 0.8483 1.2497 0.9923 3188542 BCB03_000581 CC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@H]4[C@@H](C1)C(=O)C=CC4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N07 compound treatment 0.043 0.088386 0.1308 0.063 0.1551 0.2226 0.067 0.10345 0.2063 0.3231 0.9778 3071588 BCB03_000582 BrC1=C[C@H]2[C@H](C[C@@H]1[C@@]3(CO3)C2=O)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N08 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.2296 0.9272 3071661 BCB03_000583 COCC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@H]4[C@@H](C1)C(=O)N(Cc5ccccc5)C4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N09 mock treatment 0.286 0.33139 0.4903 -0.222 -0.1299 -0.1865 0.059 0.095445 0.1903 0.2853 0.5113 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N10 mock treatment 0.0 0.045386 0.0672 -0.211 -0.1189 -0.1707 0.045 0.081445 0.1624 0.034 0.1388 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N11 compound treatment -0.92 -0.87461 -1.294 -0.952 -0.8599 -1.2343 -0.737 -0.70055 -1.3968 -2.2662 -0.9987 3071589 BCB03_000584 Cc1cccc(c1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N12 compound treatment -0.267 -0.22161 -0.3279 -0.1 -0.0078959 -0.0113 -0.1 -0.063555 -0.1267 -0.269 -0.7649 3188543 BCB03_000585 COCC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@H]4[C@@H](C1)C(=O)C=CC4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N13 mock treatment 0.238 0.28339 0.4193 -0.316 -0.2239 -0.3214 -0.053 -0.016555 -0.033 0.0375 0.0708 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N14 mock treatment 0.087 0.13239 0.1959 0.2 0.2921 0.4193 -0.25 -0.21355 -0.4258 0.1093 0.1739 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N15 compound treatment -0.52 -0.47461 -0.7022 -0.478 -0.3859 -0.5539 -0.4 -0.36355 -0.7249 -1.1438 -0.9935 3071590 BCB03_000586 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N16 compound treatment 0.286 0.33139 0.4903 0.294 0.3861 0.5542 0.133 0.16945 0.3379 0.7981 0.9811 3070948 BCB03_000587 OB1C[C@@H]2[C@H]3[C@@H](CC(=C2[C@@H](CCc4ccccc4)O1)COc5ccccc5)C(=O)C=CC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N17 compound treatment -0.44 -0.39461 -0.5839 -0.211 -0.1189 -0.1707 -0.235 -0.19855 -0.3959 -0.6642 -0.9152 3071591 BCB03_000588 CO[C@@]1(C=C(Br)[C@@H]2C[C@@H]1c3ccccc3)C(=O)[C@@]42CO4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N18 compound treatment 0.227 0.27239 0.403 -0.062 0.030104 0.0432 0.094 0.13045 0.2601 0.4078 0.8468 3070949 BCB03_000589 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)C)C(=O)C=CC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N19 compound treatment -0.75 -0.70461 -1.0425 -0.333 -0.2409 -0.3458 -0.214 -0.17755 -0.354 -1.0059 -0.8717 3188261 BCB03_000590 CO[C@@]1(C=C(Br)[C@@H]2C[C@@H]1c3cccc(C)c3)C(=O)[C@@]42CO4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N20 compound treatment 0.286 0.33139 0.4903 0.375 0.4671 0.6705 0.067 0.10345 0.2063 0.7893 0.9222 3070950 BCB03_000591 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COC)C(=O)C=CC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N21 compound treatment -0.143 -0.097614 -0.1444 -0.471 -0.3789 -0.5439 -0.278 -0.24155 -0.4816 -0.6755 -0.9119 3071600 BCB03_000592 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@]2(OC)C(=O)[C@@]43CO4)Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N22 compound treatment 0.381 0.42639 0.6309 0.632 0.7241 1.0394 0.667 0.70345 1.4026 1.7741 0.9558 3070951 BCB03_000593 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COc4ccccc4)C(=O)C=CC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N23 compound treatment 0.846 0.89139 1.3189 1.318 1.4101 1.7574 1.524 1.5604 2.4906 3.214 0.9677 3071601 BCB03_000594 OCCOCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 N24 compound treatment 0.563 0.60839 0.9001 0.25 0.3421 0.4911 0.25 0.28645 0.5711 1.133 0.9653 3071664 BCB03_000595 OB1C[C@@H]2[C@H]3[C@@H](CC(=C2[C@@H](CCc4ccccc4)O1)COc5ccccc5)C(=O)N(Cc6ccccc6)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O01 compound treatment 1.192 1.2374 1.6768 0.556 0.6481 0.9303 0.367 0.40345 0.8044 1.9697 0.9472 3187592 BCB03_000596 CC(C)[Si](O[C@@H](c1cn(Cc2cccc(Cl)c2)nn1)c3ccccc3)(C#CCCCC#N)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O02 compound treatment -0.217 -0.17161 -0.2539 -0.118 -0.025896 -0.0372 0.063 0.099445 0.1983 -0.0536 -0.1652 3220705 BCB03_000597 CCc1oc(CC[C@@H](CO)NC(=O)NCCn2cc(nn2)C3(O)CCCCC3)c(C(=O)OC)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O03 compound treatment 0.409 0.45439 0.6723 0.389 0.4811 0.6906 0.267 0.30345 0.605 1.1362 0.9984 3071397 BCB03_000598 CC(C)[Si](O[C@@H](c1cn(nn1)[C@H](C)c2ccccc2)c3ccccc3)(C#CCCCC#N)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O04 compound treatment -0.81 -0.76461 -1.1313 -0.294 -0.2019 -0.2898 -0.286 -0.24955 -0.4976 -1.1078 -0.8727 3220708 BCB03_000599 COC(=O)c1c(CC[C@@H](CO)NC(=O)NCCn2cc(nn2)C3(O)CCCC3)oc(C(=O)C)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O05 compound treatment 0.542 0.58739 0.8691 -0.353 -0.2609 -0.3745 0.133 0.16945 0.3379 0.4806 0.4783 3071398 BCB03_000600 CC(C)[Si](O[C@H](C)c1cn(Cc2ccccc2)nn1)(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O06 compound treatment -1.0 -0.95461 -1.4124 -0.5 -0.4079 -0.5855 -0.343 -0.30655 -0.6112 -1.5064 -0.9148 3220711 BCB03_000601 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cc2ccccc2)Cn3cc(nn3)c4ccccn4)oc(C(=O)C)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O07 compound treatment 0.136 0.18139 0.2684 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.2243 0.7953 3071399 BCB03_000602 CC(C)[Si](O[C@H](C)c1cn(nn1)[C@H](CO)Cc2ccccc2)(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O08 compound treatment 0.16 0.20539 0.3039 0.294 0.3861 0.5542 0.235 0.27145 0.5412 0.8079 0.9709 3220713 BCB03_000603 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cc2ccccc2)Cn3cc(nn3)c4ccccc4N)oc(C(=O)C)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O09 compound treatment 1.125 1.1704 1.6339 0.421 0.5131 0.7365 0.059 0.095445 0.1903 1.4784 0.8203 3187596 BCB03_000604 CC(C)[Si](O[C@H](C)c1cn(Cc2cccc(Cl)c2)nn1)(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O10 compound treatment -0.24 -0.19461 -0.2879 -0.143 -0.050896 -0.0731 0.0 0.036445 0.0727 -0.1665 -0.5443 3220715 BCB03_000605 COC(=O)c1cn(C[C@@H](Cc2ccccc2)NC(=O)N[C@H](CO)CCc3oc(C(=O)C)c(C(=O)OC)c3C(=O)OC)nn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O11 mock treatment -0.269 -0.22361 -0.3308 -0.048 0.044104 0.0633 0.053 0.089445 0.1783 -0.0515 -0.1351 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O12 mock treatment -0.139 -0.093614 -0.1385 0.0 0.092104 0.1322 0.167 0.20345 0.4056 0.2306 0.514 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O13 compound treatment 0.25 0.29539 0.437 0.176 0.2681 0.3849 0.12 0.15645 0.3119 0.6546 0.9909 3071400 BCB03_000606 CC(C)[Si](O[C@H](C)c1cn(nn1)[C@H](C)c2ccccc2)(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O14 compound treatment 0.095 0.14039 0.2077 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.2871 0.9292 3220717 BCB03_000607 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn3cc(nn3)c4ccccc4)oc(C(=O)N5CCOCC5)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O15 compound treatment -0.182 -0.13661 -0.2021 -0.333 -0.2409 -0.3458 -0.333 -0.29655 -0.5913 -0.6577 -0.9209 3070694 BCB03_000608 COc1ccc(cn1)c2cc3CO[Si](C(C)C)(C(C)C)c3c(Cc4ccccc4)n2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O16 compound treatment 0.227 0.27239 0.403 -0.294 -0.2019 -0.2898 0.214 0.25045 0.4994 0.3537 0.5023 3220739 BCB03_000609 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn3cc(nn3)c4ccccn4)oc(C(=O)N5CCOCC5)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O17 compound treatment 0.083 0.12839 0.19 -0.056 0.036104 0.0518 -0.067 -0.030555 -0.0609 0.1044 0.5066 3070746 BCB03_000610 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(Cc4ccccc4)n2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O18 compound treatment -0.4 -0.35461 -0.5247 -0.235 -0.1429 -0.2051 -0.062 -0.025555 -0.051 -0.4508 -0.7969 3220741 BCB03_000611 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn3cc(nn3)C4(O)CCCC4)oc(C(=O)N5CCOCC5)c1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O19 compound treatment -0.273 -0.22761 -0.3368 -0.235 -0.1429 -0.2051 -0.353 -0.31655 -0.6312 -0.6773 -0.91 3188534 BCB03_000612 COC(=O)[C@H](Cc1ccccc1)N2CC3=CCCC=C[C@@H]3[C@H]2[C@H](O)Cc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O20 compound treatment -0.885 -0.83961 -1.2423 -0.722 -0.6299 -0.9042 -0.882 -0.84555 -1.686 -2.2126 -0.97 3220743 BCB03_000613 COCc1cn(C[C@H](Cc2ccccc2)NC(=O)N[C@H](CO)CCc3oc(C(=O)N4CCOCC4)c(C(=O)OC)c3C(=O)OC)nn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O21 compound treatment -0.423 -0.37761 -0.5587 0.111 0.2031 0.2915 0.0 0.036445 0.0727 -0.1123 -0.177 3188535 BCB03_000614 COC(=O)[C@H](Cc1ccccc1)N2CC(=C)[C@H](/C=C/C=C)[C@H]2[C@H](O)Cc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O22 compound treatment 0.24 0.28539 0.4222 -0.15 -0.057896 -0.0831 -0.059 -0.022555 -0.045 0.1698 0.3925 3188660 BCB03_000615 COC(=O)[C@H](Cc1ccccc1)N[C@H](/C=C/C2CC2)[C@@H](O)Cc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O23 compound treatment -0.308 -0.26261 -0.3886 -0.684 -0.5919 -0.8496 -0.526 -0.48955 -0.9761 -1.2784 -0.9462 3188536 BCB03_000616 O=C1O[C@H](Cc2ccccc2)[C@H](/C=C/C3CC3)N(CC#C)[C@H]1Cc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 O24 compound treatment -1.629 -1.5836 -2.343 -0.95 -0.8579 -1.2315 -0.833 -0.79655 -1.5883 -2.9807 -0.9656 3188661 BCB03_000617 COC(=O)[C@H](Cc1ccccc1)N(CC#C)[C@H](/C=C/C2CC2)[C@@H](O)Cc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P01 compound treatment -0.28 -0.23461 -0.3471 -0.045 0.047104 0.0676 0.048 0.084445 0.1684 -0.0642 -0.1638 3071602 BCB03_000618 OCCCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P02 compound treatment -0.233 -0.18761 -0.2776 -0.111 -0.018896 -0.0271 0.278 0.31445 0.627 0.1861 0.2711 3071666 BCB03_000619 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)C)C(=O)N(Cc4ccccc4)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P03 compound treatment 0.0 0.045386 0.0672 0.476 0.5681 0.8155 0.421 0.45745 0.9121 1.0362 0.8456 3071603 BCB03_000620 OCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P04 compound treatment 0.074 0.11939 0.1766 0.1 0.1921 0.2758 0.176 0.21245 0.4236 0.5058 0.9446 3071711 BCB03_000621 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COC)C(=O)N(Cc4ccccc4)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P05 compound treatment 0.034 0.079386 0.1175 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.3245 0.8179 3071604 BCB03_000622 CCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P06 compound treatment -0.037 0.0083863 0.0124 -0.158 -0.065896 -0.0946 0.053 0.089445 0.1783 0.0555 0.2745 3071776 BCB03_000623 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COc4ccccc4)C(=O)N(Cc5ccccc5)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P07 compound treatment -0.923 -0.87761 -1.2985 -0.458 -0.3659 -0.5252 -0.4 -0.36355 -0.7249 -1.4714 -0.933 3071651 BCB03_000624 IC1=C[C@H]2[C@H](C[C@@H]1[C@@]3(CO3)C2=O)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P08 compound treatment 0.5 0.54539 0.8069 0.273 0.3651 0.5241 0.13 0.16645 0.3319 0.9601 0.9433 3188405 BCB03_000625 CN1C(=O)[C@@H]2CC(=C3[C@@H](CCc4ccccc4)OB(O)C[C@@H]3[C@@H]2C1=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P09 compound treatment -0.349 -0.30361 -0.4492 -0.913 -0.8209 -1.1784 -0.625 -0.58855 -1.1735 -1.6172 -0.9388 3071652 BCB03_000626 Cc1cccc(c1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P10 compound treatment -0.176 -0.13061 -0.1932 -0.172 -0.079896 -0.1147 0.263 0.29945 0.5971 0.1669 0.2617 3070929 BCB03_000627 COCC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@H]4[C@@H](C1)C(=O)N(C)C4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P11 mock treatment -0.086 -0.040614 -0.0601 -0.194 -0.1019 -0.1463 -0.077 -0.040555 -0.0809 -0.1658 -0.9337 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P12 mock treatment -0.271 -0.22561 -0.3338 -0.19 -0.097896 -0.1405 -0.115 -0.078555 -0.1566 -0.3643 -0.9232 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P13 compound treatment -0.609 -0.56361 -0.8339 -0.737 -0.6449 -0.9257 -0.6 -0.56355 -1.1237 -1.6647 -0.9922 3071653 BCB03_000628 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P14 compound treatment 0.0 0.045386 0.0672 0.105 0.1971 0.2829 -0.056 -0.019555 -0.039 0.1796 0.6122 3188406 BCB03_000629 CN1C(=O)[C@@H]2CC(=C3[C@@H](CCc4ccccc4)OB(O)C[C@@H]3[C@@H]2C1=O)COc5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P15 compound treatment -1.593 -1.5476 -2.2898 -0.762 -0.6699 -0.9616 -0.556 -0.51955 -1.0359 -2.4753 -0.9199 3188268 BCB03_000630 CCCCO[C@H]1C[C@H]2C(=C[C@]1(CO)C(=O)[C@@]32CO3)Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P16 compound treatment -0.286 -0.24061 -0.356 0.45 0.5421 0.7782 0.056 0.092445 0.1843 0.3502 0.4 3070998 BCB03_000631 CC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P17 compound treatment 0.37 0.41539 0.6146 0.158 0.2501 0.359 0.167 0.20345 0.4056 0.7963 0.972 3071714 BCB03_000632 OC[C@@]1(C=C(Br)[C@@H]2C[C@@H]1c3ccccc3)C(=O)[C@@]42CO4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P18 compound treatment -0.464 -0.41861 -0.6194 -0.368 -0.2759 -0.396 -0.526 -0.48955 -0.9761 -1.1498 -0.9409 3188793 BCB03_000633 CCCC[C@@H](O)C1=C(C)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(C)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P19 compound treatment -1.0 -0.95461 -1.4124 -0.235 -0.1429 -0.2051 -0.45 -0.41355 -0.8246 -1.41 -0.8554 3071715 BCB03_000634 Cc1cccc(c1)[C@H]2C[C@H]3C(=C[C@]2(CO)C(=O)[C@@]43CO4)Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P20 compound treatment -0.25 -0.20461 -0.3027 -0.304 -0.2119 -0.3042 -0.261 -0.22455 -0.4477 -0.6089 -0.9818 3071118 BCB03_000635 CCCC[C@@H](O)C1=C(COC)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(C)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P21 compound treatment 0.133 0.17839 0.2639 0.125 0.2171 0.3116 0.091 0.12745 0.2541 0.479 0.9959 3071717 BCB03_000636 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@]2(CO)C(=O)[C@@]43CO4)Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P22 compound treatment -1.0 -0.95461 -1.4124 -0.212 -0.1199 -0.1721 0.15 0.18645 0.3718 -0.7002 -0.4761 3071120 BCB03_000637 CCCC[C@@H](O)C1=C(COc2ccccc2)C[C@@H]3[C@H]([C@H]1CO)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P23 compound treatment -2.026 -1.9806 -2.9304 -1.85 -1.7579 -2.5234 -1.333 -1.2966 -2.5852 -4.6413 -0.9978 3071720 BCB03_000638 BrC1=C[C@]23COC[C@H]3C[C@@H]1[C@@]4(CO4)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2282 P24 compound treatment -0.771 -0.72561 -1.0736 -0.286 -0.1939 -0.2783 -0.286 -0.24955 -0.4976 -1.0678 -0.8784 3188808 BCB03_000639 CC1=C([C@H](O)CCc2ccccc2)[C@H](CO)n3n(C1)c(=O)n(c4ccccc4)c3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A01 mock treatment 0.056 0.10139 0.15 -0.118 -0.025896 -0.0372 0.125 0.16145 0.3219 0.251 0.7029 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A02 mock treatment -0.053 -0.0076137 -0.0113 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.0629 0.7183 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A03 compound treatment 0.15 0.19539 0.2891 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.4112 0.9882 3614734 CMLD4_000001 CCC#CCOCC(=S)Nc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A04 compound treatment -0.19 -0.14461 -0.214 0.125 0.2171 0.3116 0.333 0.36945 0.7366 0.4817 0.5818 3614738 CMLD4_000002 CNC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A05 compound treatment 0.842 0.88739 1.3129 0.353 0.4451 0.6389 0.286 0.32245 0.6429 1.4981 0.939 3614742 CMLD4_000003 CC[C@@]1(O)C(=O)COc2c1cc3-c4nc5cccc(C(C)C)c5c(c4Cn3c2=O)[Si](C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A06 compound treatment 0.286 0.33139 0.4903 0.059 0.1511 0.2169 -0.062 -0.025555 -0.051 0.3789 0.7035 3614746 CMLD4_000004 COC(=O)[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A07 compound treatment 0.55 0.59539 0.8809 0.611 0.7031 1.0093 0.4 0.43645 0.8702 1.5937 0.9977 3614748 CMLD4_000005 CC(C)c1cccc2nc-3c(Cn4c3cccc4=O)c(c12)[Si](C)(C)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A08 compound treatment 0.4 0.44539 0.659 0.333 0.4251 0.6102 0.875 0.91145 1.8173 1.782 0.8791 3614750 CMLD4_000006 CN(C)C(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A09 compound treatment -0.45 -0.40461 -0.5986 -0.389 -0.2969 -0.4262 -0.467 -0.43055 -0.8585 -1.0873 -0.9622 3614755 CMLD4_000007 CCc1cccc2c(c3CCOc3nc12)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A10 compound treatment -0.048 -0.0026137 -0.0039 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.1886 0.7912 3614756 CMLD4_000008 CC(C)NC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A11 compound treatment 0.773 0.81839 1.2108 0.333 0.4251 0.6102 0.579 0.61545 1.2271 1.7599 0.9623 3614760 CMLD4_000009 COc1ccc2nc-3c(Cn4c3cccc4=O)c(c2c1)[Si](C)(C)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A12 compound treatment 0.485 0.53039 0.7847 0.25 0.3421 0.4911 0.5 0.53645 1.0696 1.3541 0.9573 3614761 CMLD4_000010 CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3cccc(c3)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A13 compound treatment -0.111 -0.065614 -0.0971 0.056 0.1481 0.2126 0.125 0.16145 0.3219 0.2525 0.6349 3614762 CMLD4_000011 CCC#CCOCC(=O)Nc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A14 compound treatment 0.316 0.36139 0.5347 0.118 0.2101 0.3016 0.125 0.16145 0.3219 0.6687 0.9647 3614764 CMLD4_000012 COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3cccc(c3)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A15 compound treatment -0.053 -0.0076137 -0.0113 -0.118 -0.025896 -0.0372 0.133 0.16945 0.3379 0.1671 0.4913 3614765 CMLD4_000013 CCc1c2COCc2nc3cc(SC)ccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A16 compound treatment 0.6 0.64539 0.9549 0.5 0.5921 0.8499 0.267 0.30345 0.605 1.3913 0.9838 3614766 CMLD4_000014 CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(Cl)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A17 compound treatment -0.8 -0.75461 -1.1165 -0.118 -0.025896 -0.0372 -0.133 -0.096555 -0.1925 -0.7772 -0.6856 3614767 CMLD4_000015 Cc1ccc(/C=C/C(=O)NCC#C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A18 compound treatment 0.333 0.37839 0.5598 0.278 0.3701 0.5313 0.25 0.28645 0.5711 0.9597 0.9995 3614770 CMLD4_000016 ClC1=C(NC2CCc3ccccc23)C(=O)c4ncccc4C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A19 compound treatment 0.1 0.14539 0.2151 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 0.1961 0.8419 1965263 CMLD4_000017 CCCC[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccc(Cl)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A20 compound treatment -0.05 -0.0046137 -0.0068 0.059 0.1511 0.2169 0.188 0.22445 0.4475 0.3797 0.7634 3614771 CMLD4_000018 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(Cl)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A21 compound treatment -0.85 -0.80461 -1.1905 -0.588 -0.4959 -0.7118 -0.4 -0.36355 -0.7249 -1.5168 -0.9692 3614772 CMLD4_000019 CC(C)NC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A22 compound treatment 0.2 0.24539 0.3631 0.167 0.2591 0.3719 0.133 0.16945 0.3379 0.6194 0.9992 3614773 CMLD4_000020 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc3OCOc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A23 mock treatment 0.0 0.045386 0.0672 -0.556 -0.4639 -0.6659 0.0 0.036445 0.0727 -0.3037 -0.4512 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 A24 mock treatment 0.03 0.075386 0.1115 -0.053 0.039104 0.0561 -0.053 -0.016555 -0.033 0.0777 0.602 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B01 mock treatment 0.105 0.15039 0.2225 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.2956 0.9265 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B02 mock treatment -0.087 -0.041614 -0.0616 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0827 0.5078 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B03 compound treatment 0.045 0.090386 0.1337 -0.087 0.0051041 0.0073 -0.235 -0.19855 -0.3959 -0.1471 -0.352 3614775 CMLD4_000021 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B04 compound treatment 0.1 0.14539 0.2151 -0.056 0.036104 0.0518 0.143 0.17945 0.3578 0.3607 0.8574 1693791 CMLD4_000022 CCOC(=O)C1=C(C)NC(=O)NC1c2ccc(Cl)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B05 compound treatment 0.0 0.045386 0.0672 0.111 0.2031 0.2915 0.063 0.099445 0.1983 0.3216 0.8959 3614778 CMLD4_000023 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(Br)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B06 compound treatment 0.45 0.49539 0.733 0.167 0.2591 0.3719 0.237 0.27345 0.5452 0.9527 0.9659 3614780 CMLD4_000024 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B07 compound treatment 0.15 0.19539 0.2891 0.267 0.3591 0.5155 0.286 0.32245 0.6429 0.8357 0.957 3614783 CMLD4_000025 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccccc3[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B08 compound treatment -0.091 -0.045614 -0.0675 0.688 0.7801 1.1198 0.067 0.10345 0.2063 0.7266 0.637 1965278 CMLD4_000026 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B09 compound treatment 0.333 0.37839 0.5598 0.0 0.092104 0.1322 0.059 0.095445 0.1903 0.5094 0.8408 3614786 CMLD4_000027 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc3ccccc3c2)C(=O)OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B10 compound treatment -0.158 -0.11261 -0.1666 -0.053 0.039104 0.0561 -0.2 -0.16355 -0.3261 -0.2521 -0.6804 3614789 CMLD4_000028 CC(Cc1ccccc1)C(=O)NCc2ccccn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B11 compound treatment 0.154 0.19939 0.295 -0.136 -0.043896 -0.063 0.095 0.13145 0.2621 0.2853 0.7138 3614790 CMLD4_000029 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc3OCOc3c2)C(=O)OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B12 compound treatment -0.106 -0.060614 -0.0897 0.2 0.2921 0.4193 0.0 0.036445 0.0727 0.2323 0.5341 3614792 CMLD4_000030 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(cc4)S(=O)(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B13 compound treatment -0.4 -0.35461 -0.5247 0.0 0.092104 0.1322 0.25 0.28645 0.5711 0.1032 0.1311 1775499 CMLD4_000031 CCOC(=O)C1=C(C)N(C)C(=O)NC1c2cccc(c2)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B14 compound treatment 0.238 0.28339 0.4193 0.3 0.3921 0.5628 0.235 0.27145 0.5412 0.8795 0.9923 3614798 CMLD4_000032 CNC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B15 compound treatment -0.136 -0.090614 -0.1341 0.158 0.2501 0.359 -0.062 -0.025555 -0.051 0.1005 0.2598 3614802 CMLD4_000033 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccccc2Cl)C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B16 compound treatment -0.048 -0.0026137 -0.0039 0.125 0.2171 0.3116 0.286 0.32245 0.6429 0.5489 0.7682 3614804 CMLD4_000034 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4cc(C)n(C)n4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B17 compound treatment -0.13 -0.084614 -0.1252 0.118 0.2101 0.3016 0.067 0.10345 0.2063 0.2209 0.572 3614808 CMLD4_000035 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(Br)cc2)C(=O)OC(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B18 compound treatment 0.05 0.095386 0.1411 0.188 0.2801 0.4021 0.222 0.25845 0.5153 0.6111 0.9139 3614810 CMLD4_000036 O=C(NCc1ccccc1)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B19 compound treatment 0.45 0.49539 0.733 0.25 0.3421 0.4911 0.267 0.30345 0.605 1.056 0.9871 3614814 CMLD4_000037 CCCCN1C(=C(C(NC1=O)c2ccc(OC)cc2)C(=O)OCc3ccccc3)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B20 compound treatment -0.25 -0.20461 -0.3027 0.125 0.2171 0.3116 0.067 0.10345 0.2063 0.1242 0.2583 3614816 CMLD4_000038 O=C(NCc1ccccn1)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B21 compound treatment 0.571 0.61639 0.912 0.176 0.2681 0.3849 0.063 0.099445 0.1983 0.8632 0.8551 3614818 CMLD4_000039 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cc3ccccc3c4ccccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B22 compound treatment 0.421 0.46639 0.69 0.333 0.4251 0.6102 0.0 0.036445 0.0727 0.7927 0.8578 3614821 CMLD4_000040 COCCNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B23 mock treatment 0.111 0.15639 0.2314 0.0 0.092104 0.1322 0.056 0.092445 0.1843 0.3163 0.9763 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 B24 mock treatment -0.146 -0.10061 -0.1489 -0.15 -0.057896 -0.0831 -0.105 -0.068555 -0.1367 -0.2128 -0.974 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C01 mock treatment -0.238 -0.19261 -0.285 -0.059 0.033104 0.0475 -0.235 -0.19855 -0.3959 -0.3657 -0.7461 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C02 mock treatment 0.1 0.14539 0.2151 -0.375 -0.2829 -0.4061 0.0 0.036445 0.0727 -0.0683 -0.1468 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C03 compound treatment 0.238 0.28339 0.4193 0.176 0.2681 0.3849 0.2 0.23645 0.4714 0.7365 0.9965 3614824 CMLD4_000041 COc1cc2nc-3c(Cn4c3cccc4=O)c(c2cc1OC)[Si](C)(C)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C04 compound treatment -0.304 -0.25861 -0.3826 -0.059 0.033104 0.0475 -0.143 -0.10655 -0.2125 -0.3161 -0.7181 3614825 CMLD4_000042 C[C@]1(C[C@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C05 compound treatment 0.652 0.69739 1.0318 0.647 0.7391 1.061 0.6 0.63645 1.269 1.9409 0.9956 3614827 CMLD4_000043 CC(C)c1ccc2c(c3Cn4c(cccc4=O)-c3nc2c1)[Si](C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C06 compound treatment 0.815 0.86039 1.273 0.647 0.7391 1.061 0.375 0.41145 0.8204 1.8211 0.9849 3614828 CMLD4_000044 COC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)[C@@]2(C)C[C@@H]2[C@@H](NC(=O)[C@@]3(C)C[C@@H]3[C@@H](NC(=O)[C@@]4(C)C[C@@H]4[C@@H](NC(=O)OCc5ccccc5)c6ccccc6)c7ccccc7)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C07 compound treatment 1.0 1.0454 1.5467 0.647 0.7391 1.061 0.688 0.72445 1.4445 2.3395 0.9882 3614830 CMLD4_000045 CC(C)c1cccc2c(c3Cn4c(cccc4=O)-c3nc12)[Si](C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C08 compound treatment -0.458 -0.41261 -0.6105 0.111 0.2031 0.2915 0.0 0.036445 0.0727 -0.1422 -0.209 3614832 CMLD4_000046 COC(=O)[C@@H]1CCCN1C(=O)[C@H]2C[C@@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C09 compound treatment -0.714 -0.66861 -0.9892 -0.158 -0.065896 -0.0946 -0.471 -0.43455 -0.8665 -1.126 -0.854 3614834 CMLD4_000047 CCc1c2CC(C)Oc2nc3ccc(OC)cc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C10 compound treatment -1.478 -1.4326 -2.1196 -1.286 -1.1939 -1.7138 -1.0 -0.96355 -1.9212 -3.3224 -0.9963 4981 CMLD4_000048 CNC1=C(Br)C(=O)c2ccncc2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C11 compound treatment -0.25 -0.20461 -0.3027 -0.222 -0.1299 -0.1865 -0.167 -0.13055 -0.2603 -0.4327 -0.982 3614836 CMLD4_000049 CCCCc1c2c3ccccc3[nH]c2nc4ccccc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C12 compound treatment 1.333 1.3784 1.7598 0.55 0.6421 0.9217 0.526 0.56245 1.1215 2.1956 0.9625 3614839 CMLD4_000050 CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc(C#N)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C13 compound treatment 0.13 0.17539 0.2595 0.111 0.2031 0.2915 0.176 0.21245 0.4236 0.5627 0.9769 3614841 CMLD4_000051 CCc1c2COCc2nc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C14 compound treatment 0.4 0.44539 0.659 0.2 0.2921 0.4193 0.143 0.17945 0.3578 0.8291 0.9651 3614843 CMLD4_000052 COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(C#N)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C15 compound treatment 3.909 3.9544 2.4889 4.353 4.4451 2.5002 2.733 2.7694 3.0464 4.6392 0.9953 3614845 CMLD4_000053 [O-][N+](=O)c1ccc(OC(=O)N2CCC(CC2)N3CCCCC3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C16 compound treatment 0.435 0.48039 0.7108 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.6745 0.8312 1605644 CMLD4_000054 CCOC(=O)C1=C(C)NC(=O)NC1C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C17 compound treatment -0.136 -0.090614 -0.1341 0.043 0.1351 0.1939 0.0 0.036445 0.0727 0.0765 0.3102 3614848 CMLD4_000055 O=C(/C=C/c1ccccc1)N(CC#C)Cc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C18 compound treatment 0.214 0.25939 0.3838 0.412 0.5041 0.7236 0.111 0.14745 0.294 0.8091 0.9297 3614852 CMLD4_000056 CC1(C)OCC(CSC2=C(SCC3COC(C)(C)O3)C(=O)c4ncccc4C2=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C19 mock treatment 0.241 0.28639 0.4237 0.118 0.2101 0.3016 0.059 0.095445 0.1903 0.5286 0.9545 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C20 compound treatment 0.348 0.39339 0.582 0.278 0.3701 0.5313 0.313 0.34945 0.6968 1.045 0.9935 3614855 CMLD4_000057 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(Br)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C21 compound treatment -0.889 -0.84361 -1.2482 -0.05 0.042104 0.0604 0.08 0.11645 0.2322 -0.5517 -0.4341 3614856 CMLD4_000058 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)[C@H]2C[C@@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C22 compound treatment 0.217 0.26239 0.3882 0.048 0.1401 0.2011 0.167 0.20345 0.4056 0.5745 0.9632 3614859 CMLD4_000059 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OC(=O)c3cccs3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C23 mock treatment 0.08 0.12539 0.1855 0.0 0.092104 0.1322 0.056 0.092445 0.1843 0.2899 0.9892 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 C24 mock treatment 0.2 0.24539 0.3631 -0.158 -0.065896 -0.0946 0.0 0.036445 0.0727 0.197 0.5154 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D01 mock treatment -0.13 -0.084614 -0.1252 -0.053 0.039104 0.0561 0.0 0.036445 0.0727 0.0021 0.0134 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D02 mock treatment -0.062 -0.016614 -0.0246 -0.222 -0.1299 -0.1865 -0.056 -0.019555 -0.039 -0.1444 -0.7516 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D03 compound treatment 0.296 0.34139 0.5051 -0.053 0.039104 0.0561 0.118 0.15445 0.3079 0.5018 0.8445 3614862 CMLD4_000060 OC(=O)C1=CC(NC(=O)N1)c2cccc(Cl)c2Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D04 compound treatment -0.04 0.0053863 0.008 0.263 0.3551 0.5097 0.294 0.33045 0.6589 0.6793 0.8154 3614864 CMLD4_000061 OC(=O)CCCNC(=O)Nc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D05 compound treatment 0.038 0.083386 0.1234 0.053 0.1451 0.2083 0.118 0.15445 0.3079 0.3693 0.9427 3614866 CMLD4_000062 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(cc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D06 compound treatment 0.692 0.73739 1.091 0.368 0.4601 0.6605 0.421 0.45745 0.9121 1.5378 0.9808 3614867 CMLD4_000063 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D07 compound treatment -0.536 -0.49061 -0.7259 0.045 0.1371 0.1968 0.227 0.26345 0.5253 -0.0022 -0.0024 3614869 CMLD4_000064 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccc(cc3)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D08 compound treatment 0.243 0.28839 0.4267 0.0 0.092104 0.1322 -0.042 -0.0055547 -0.0111 0.3163 0.7078 3614871 CMLD4_000065 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCn7cc(nc7C)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D09 compound treatment 0.35 0.39539 0.585 0.0 0.092104 0.1322 0.043 0.079445 0.1584 0.5055 0.815 3614876 CMLD4_000066 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(Cl)cc2)C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D10 compound treatment 0.676 0.72139 1.0673 0.529 0.6211 0.8916 0.5 0.53645 1.0696 1.7485 0.9966 3614878 CMLD4_000067 COC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D11 compound treatment 0.1 0.14539 0.2151 -0.053 0.039104 0.0561 0.088 0.12445 0.2481 0.2999 0.9001 3614882 CMLD4_000068 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2OS(=O)(=O)c3ccc(C)cc3)C(=O)OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D12 compound treatment 0.149 0.19439 0.2876 0.258 0.3501 0.5026 0.36 0.39645 0.7905 0.9126 0.9313 3614884 CMLD4_000069 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccccn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D13 compound treatment 0.5 0.54539 0.8069 0.263 0.3551 0.5097 0.222 0.25845 0.5153 1.0577 0.9751 3614888 CMLD4_000070 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cc3OCOc3cc2[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D14 compound treatment 1.0 1.0454 1.5467 0.316 0.4081 0.5858 0.333 0.36945 0.7366 1.6565 0.9149 3614889 CMLD4_000071 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(cc4)S(=O)(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D15 compound treatment 0.607 0.65239 0.9652 -0.143 -0.050896 -0.0731 0.389 0.42545 0.8483 1.0049 0.7807 3614890 CMLD4_000072 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(cc2)c3ccccc3)C(=O)OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D16 compound treatment 0.0 0.045386 0.0672 0.1 0.1921 0.2758 -0.174 -0.13755 -0.2743 0.0396 0.1004 3614891 CMLD4_000073 OC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D17 compound treatment -0.067 -0.021614 -0.032 1.579 1.6711 1.8811 0.056 0.092445 0.1843 1.174 0.621 3614893 CMLD4_000074 CCOC(=O)C1=C(C)N(CCCC(=O)NCCn2c(C)c(cc2c3ccccc3)C(=O)OC)C(=O)NC1c4ccc(Br)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D18 compound treatment -0.179 -0.13361 -0.1977 0.368 0.4601 0.6605 0.286 0.32245 0.6429 0.6384 0.6772 3614894 CMLD4_000075 O=C(NCCc1c[nH]c2ccccc12)[C@H]3C[C@@H]3[C@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D19 compound treatment -0.156 -0.11061 -0.1637 0.19 0.2821 0.4049 0.13 0.16645 0.3319 0.3309 0.6033 3614896 CMLD4_000076 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2)C(=O)OCC(Br)(Br)Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D20 compound treatment -0.737 -0.69161 -1.0233 -0.156 -0.063896 -0.0917 -0.391 -0.35455 -0.7069 -1.0519 -0.8435 3614897 CMLD4_000077 Cc1ccc(CNC(=O)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D21 compound treatment 0.85 0.89539 1.3248 0.346 0.4381 0.6289 0.24 0.27645 0.5512 1.4462 0.9231 3614900 CMLD4_000078 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2OC(=O)c3ccc(I)cc3)C(=O)OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D22 compound treatment 0.231 0.27639 0.4089 0.563 0.6551 0.9404 0.286 0.32245 0.6429 1.1502 0.9503 3614902 CMLD4_000079 COc1ccc(CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@H](NC(=O)OCc3ccccc3)c4ccccc4)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D23 mock treatment 0.266 0.31139 0.4607 -0.289 -0.1969 -0.2826 -0.147 -0.11055 -0.2204 -0.0245 -0.0419 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 D24 mock treatment 0.0 0.045386 0.0672 0.233 0.3251 0.4667 0.208 0.24445 0.4874 0.5896 0.8695 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E01 mock treatment 0.056 0.10139 0.15 -0.111 -0.018896 -0.0271 0.188 0.22445 0.4475 0.3293 0.6966 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E02 mock treatment -0.1 -0.054614 -0.0808 0.0 0.092104 0.1322 -0.333 -0.29655 -0.5913 -0.3117 -0.5099 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E03 compound treatment 2.0 2.0454 2.055 2.353 2.4451 2.1442 2.067 2.1034 2.7888 4.0345 0.9903 3614906 CMLD4_000080 CN(C)c1ccc2nc-3c(Cn4c3cccc4=O)c(c2c1)[Si](C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E04 compound treatment -0.15 -0.10461 -0.1548 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.2592 0.5047 3614908 CMLD4_000081 COC(=O)[C@]1(C)C[C@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E05 compound treatment 0.952 0.99739 1.4757 0.588 0.6801 0.9763 0.4 0.43645 0.8702 1.9181 0.9727 3614912 CMLD4_000082 CCc1cccc2nc-3c(Cn4c3cccc4=O)c(c12)[Si](C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E06 compound treatment 0.0 0.045386 0.0672 0.176 0.2681 0.3849 0.125 0.16145 0.3219 0.4468 0.8827 3614914 CMLD4_000083 CC(C)NC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)[C@]2(C)C[C@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E07 compound treatment 0.545 0.59039 0.8735 0.368 0.4601 0.6605 0.313 0.34945 0.6968 1.2879 0.9923 3614917 CMLD4_000084 CC(C)c1cccc2nc-3c(Cn4c3cccc4=O)c(c12)[Si](C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E08 compound treatment 0.0 0.045386 0.0672 0.118 0.2101 0.3016 0.133 0.16945 0.3379 0.408 0.8911 3614919 CMLD4_000085 CN(C)C(=O)[C@H]1C[C@@H]1[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]3C[C@@H]3[C@H](NC(=O)OCc4ccccc4)c5ccccc5)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E09 compound treatment 0.35 0.39539 0.585 0.176 0.2681 0.3849 0.067 0.10345 0.2063 0.679 0.9302 3614923 CMLD4_000086 COc1ccc2nc3CCCc3c(c4ccccc4)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E10 compound treatment -1.0 -0.95461 -1.4124 -0.889 -0.7969 -1.1439 -0.625 -0.58855 -1.1735 -2.1534 -0.9954 4982 CMLD4_000087 CNC1=C(Cl)C(=O)c2ccncc2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E11 compound treatment -0.429 -0.38361 -0.5676 -0.632 -0.5399 -0.775 -0.5 -0.46355 -0.9243 -1.3088 -0.9818 3614925 CMLD4_000088 CCC1Cc2c(O1)nc3cccc(OC)c3c2CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E12 compound treatment 0.75 0.79539 1.1768 0.1 0.1921 0.2758 0.474 0.51045 1.0178 1.4263 0.9026 3614926 CMLD4_000089 CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc(Cl)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E13 compound treatment 0.059 0.10439 0.1544 0.222 0.3141 0.4509 0.125 0.16145 0.3219 0.5353 0.9308 3614928 CMLD4_000090 CC(C)c1cccc2nc-3c(Cn4c3cccc4=O)cc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E14 compound treatment 0.45 0.49539 0.733 0.105 0.1971 0.2829 0.4 0.43645 0.8702 1.0889 0.9288 3614930 CMLD4_000091 COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(Br)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E15 compound treatment 0.526 0.57139 0.8454 0.706 0.7981 1.1456 0.389 0.42545 0.8483 1.6393 0.9891 1071887 CMLD4_000092 O=c1cccc2-c3nc4ccccc4cc3Cn21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E16 compound treatment 0.6 0.64539 0.9549 0.294 0.3861 0.5542 0.286 0.32245 0.6429 1.2425 0.9725 3614934 CMLD4_000093 CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3cccc(c3)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E17 compound treatment -0.19 -0.14461 -0.214 -0.059 0.033104 0.0475 -0.125 -0.088555 -0.1766 -0.198 -0.7036 3614936 CMLD4_000094 CC(C#C)N(Cc1ccccc1)C(=O)/C=C/c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E18 compound treatment -0.023 0.022386 0.0331 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1374 0.8896 3614939 CMLD4_000095 ClC1=C(NCCN2CCOCC2)C(=O)c3cnncc3C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E19 compound treatment -0.043 0.0023863 0.0035 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.049 0.3454 3614941 CMLD4_000096 OCC[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E20 compound treatment 0.667 0.71239 1.054 0.235 0.3271 0.4695 0.0 0.036445 0.0727 0.9216 0.7971 3614943 CMLD4_000097 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1C(CC)CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E21 compound treatment 1.095 1.1404 1.6138 1.059 1.1511 1.6069 0.533 0.56945 1.1354 2.515 0.9883 3614944 CMLD4_000098 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccc(cc4)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E22 compound treatment 0.211 0.25639 0.3793 0.2 0.2921 0.4193 0.125 0.16145 0.3219 0.6469 0.9943 3614946 CMLD4_000099 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OC(=O)c3cccc(I)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E23 mock treatment -0.227 -0.18161 -0.2687 0.105 0.1971 0.2829 0.118 0.15445 0.3079 0.186 0.3742 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 E24 mock treatment -0.341 -0.29561 -0.4374 -0.095 -0.0028959 -0.0042 -0.105 -0.068555 -0.1367 -0.3338 -0.7285 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F01 mock treatment 0.15 0.19539 0.2891 0.111 0.2031 0.2915 0.235 0.27145 0.5412 0.6477 0.9534 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F02 mock treatment -0.333 -0.28761 -0.4255 -0.238 -0.1459 -0.2094 0.0 0.036445 0.0727 -0.3246 -0.6766 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F03 compound treatment 0.227 0.27239 0.403 -0.111 -0.018896 -0.0271 0.067 0.10345 0.2063 0.3361 0.7411 3614947 CMLD4_000100 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccccc3[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F04 compound treatment 0.182 0.22739 0.3364 0.313 0.4051 0.5815 0.286 0.32245 0.6429 0.9012 0.9691 3614948 CMLD4_000101 NC(=O)NCc1ccc(cc1)C(=O)OCc2ccncc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F05 compound treatment 0.043 0.088386 0.1308 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.2427 0.921 3614949 CMLD4_000102 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(C#N)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F06 compound treatment -0.8 -0.75461 -1.1165 -0.2 -0.1079 -0.1549 -0.333 -0.29655 -0.5913 -1.0754 -0.8449 3614950 CMLD4_000103 CCC/C=C(\CCC)/C(NC(=O)c1ccco1)c2ccc(cc2)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F07 compound treatment 0.095 0.14039 0.2077 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.3153 0.9818 3614952 CMLD4_000104 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccs2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F08 compound treatment -0.1 -0.054614 -0.0808 0.063 0.1551 0.2226 -0.067 -0.030555 -0.0609 0.0467 0.191 3614953 CMLD4_000105 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)N[C@@H](CO)Cc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F09 compound treatment 0.048 0.093386 0.1382 -0.059 0.033104 0.0475 -0.176 -0.13955 -0.2783 -0.0534 -0.17 3614957 CMLD4_000106 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2Cl)C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F10 compound treatment 0.263 0.30839 0.4563 0.529 0.6211 0.8916 0.188 0.22445 0.4475 1.0366 0.9449 3614959 CMLD4_000107 COC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F11 compound treatment 0.08 0.12539 0.1855 0.2 0.2921 0.4193 -0.056 -0.019555 -0.039 0.3267 0.7099 3614961 CMLD4_000108 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2OS(=O)(=O)c3ccccc3[N+](=O)[O-])C(=O)OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F12 compound treatment -1.342 -1.2966 -1.9184 -0.714 -0.6219 -0.8927 -0.667 -0.63055 -1.2573 -2.3489 -0.9543 3614963 CMLD4_000109 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(C)o4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F13 compound treatment 0.0 0.045386 0.0672 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.2955 0.7677 3614967 CMLD4_000110 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccccc2)C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F14 compound treatment -0.048 -0.0026137 -0.0039 -0.15 -0.057896 -0.0831 -0.118 -0.081555 -0.1626 -0.1441 -0.7889 3614968 CMLD4_000111 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccccn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F15 compound treatment 0.0 0.045386 0.0672 0.235 0.3271 0.4695 0.067 0.10345 0.2063 0.4289 0.8293 3614971 CMLD4_000112 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(cc2)[N+](=O)[O-])C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F16 compound treatment -0.45 -0.40461 -0.5986 0.0 0.092104 0.1322 0.133 0.16945 0.3379 -0.0742 -0.106 3614973 CMLD4_000113 CNC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F17 compound treatment 0.125 0.17039 0.2521 0.412 0.5041 0.7236 0.2 0.23645 0.4714 0.8355 0.9287 3614976 CMLD4_000114 CCOC(=O)C1=C(C)N(CCCC(=O)NCCn2c(C)c(cc2c3ccccc3)C(=O)OC)C(=O)NC1c4ccc(cc4)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F18 compound treatment 0.19 0.23539 0.3483 0.313 0.4051 0.5815 0.533 0.56945 1.1354 1.1923 0.9017 3614979 CMLD4_000115 O=C(NCC1CC1)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F19 compound treatment 0.545 0.59039 0.8735 0.313 0.4051 0.5815 0.313 0.34945 0.6968 1.2423 0.9863 3614983 CMLD4_000116 CC1=C(C(NC(=O)N1CCCC(=O)O)c2cccc3ccccc23)C(=O)OCC(Br)(Br)Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F20 compound treatment 0.238 0.28339 0.4193 0.188 0.2801 0.4021 0.0 0.036445 0.0727 0.5162 0.8817 3614985 CMLD4_000117 C[C@H](CO)NC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F21 compound treatment 0.905 0.95039 1.4061 0.611 0.7031 1.0093 0.556 0.59245 1.1813 2.0766 0.9909 3614990 CMLD4_000118 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F22 compound treatment 0.5 0.54539 0.8069 0.647 0.7391 1.061 0.313 0.34945 0.6968 1.4807 0.9845 3614992 CMLD4_000119 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(C)c(F)c4F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F23 mock treatment 0.227 0.27239 0.403 -0.05 0.042104 0.0604 -0.056 -0.019555 -0.039 0.2451 0.5986 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 F24 mock treatment -0.541 -0.49561 -0.7333 -0.048 0.044104 0.0633 -0.176 -0.13955 -0.2783 -0.5475 -0.6958 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G01 mock treatment -0.154 -0.10861 -0.1607 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.098 0.3411 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G02 mock treatment 0.2 0.24539 0.3631 0.0 0.092104 0.1322 -0.071 -0.034555 -0.0689 0.2462 0.6272 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G03 compound treatment -0.087 -0.041614 -0.0616 0.294 0.3861 0.5542 0.2 0.23645 0.4714 0.5566 0.7623 3614996 CMLD4_000120 CC(C)(C)[Si](C)(C)c1c2Cn3c(cccc3=O)-c2nc4ccc(OCc5ccccc5)cc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G04 compound treatment 0.136 0.18139 0.2684 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.3254 0.9137 3614998 CMLD4_000121 COC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)c2ccc(Br)cc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G05 compound treatment -0.2 -0.15461 -0.2288 0.188 0.2801 0.4021 0.143 0.17945 0.3578 0.3066 0.5243 3615000 CMLD4_000122 CC[Si](CC)(CC)c1c2Cn3c(cccc3=O)-c2nc4ccc(OC)cc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G06 compound treatment -0.286 -0.24061 -0.356 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.0586 0.1107 3615001 CMLD4_000123 CNC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)[C@]2(C)C[C@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G07 compound treatment 0.414 0.45939 0.6797 0.5 0.5921 0.8499 0.438 0.47445 0.946 1.4293 0.9912 3615005 CMLD4_000124 CCc1c2Cn3c(cccc3=O)-c2nc4c(cccc14)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G08 compound treatment 0.36 0.40539 0.5998 0.056 0.1481 0.2126 -0.067 -0.030555 -0.0609 0.4339 0.6787 3615006 CMLD4_000125 COC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G09 compound treatment 0.432 0.47739 0.7063 0.167 0.2591 0.3719 -0.12 -0.083555 -0.1666 0.5263 0.6455 3615008 CMLD4_000126 CCCCC#Cc1ccccc1CC(=O)Nc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G10 compound treatment -0.958 -0.91261 -1.3503 -0.95 -0.8579 -1.2315 -0.778 -0.74155 -1.4786 -2.3442 -0.9972 4983 CMLD4_000127 OCCNC1=CC(=O)c2ccncc2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G11 compound treatment 0.32 0.36539 0.5406 0.053 0.1451 0.2083 0.105 0.14145 0.282 0.5952 0.9237 3615009 CMLD4_000128 CCC1Cc2c(O1)nc3ccc(OC)cc3c2CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G12 compound treatment 0.742 0.78739 1.165 0.6 0.6921 0.9935 0.333 0.36945 0.7366 1.6715 0.9838 3615010 CMLD4_000129 CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc(Br)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G13 compound treatment 0.036 0.081386 0.1204 -0.1 -0.0078959 -0.0113 0.188 0.22445 0.4475 0.3214 0.6932 3615011 CMLD4_000130 CC(C)c1cccc2cc3Cn4c(cccc4=O)-c3nc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G14 compound treatment 0.857 0.90239 1.3351 0.563 0.6551 0.9404 0.533 0.56945 1.1354 1.9693 0.9901 3615012 CMLD4_000131 COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(Cl)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G15 compound treatment 1.826 1.8714 1.9901 1.063 1.1551 1.6095 0.8 0.83645 1.6678 3.0411 0.9955 3615014 CMLD4_000132 C1Oc2cc3cc4Cc5ccccc5-c4nc3cc2O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G16 compound treatment 0.0 0.045386 0.0672 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.2093 0.8589 3615016 CMLD4_000133 CC(=O)OCC(=O)NCC(=O)c1c[nH]c2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G17 compound treatment 0.429 0.47439 0.7019 0.313 0.4051 0.5815 0.429 0.46545 0.9281 1.2768 0.9815 3615017 CMLD4_000134 CC(C)OC1=C(OC(C)C)C(O)(C#CCN(C(=O)/C=C/c2ccccc2)C(C)(C)C)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G18 compound treatment 0.208 0.25339 0.3749 0.235 0.3271 0.4695 0.636 0.67245 1.3408 1.2616 0.8587 3615021 CMLD4_000135 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G19 compound treatment -0.192 -0.14661 -0.2169 0.176 0.2681 0.3849 0.25 0.28645 0.5711 0.4267 0.591 3615024 CMLD4_000136 COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccc(Br)cc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G20 compound treatment 0.72 0.76539 1.1324 0.556 0.6481 0.9303 0.235 0.27145 0.5412 1.5034 0.9623 1237977 CMLD4_000137 CCOC(=O)C1=C(C)NC(=O)NC1c2ccccc2Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G21 compound treatment 1.212 1.2574 1.6892 1.167 1.2591 1.6737 0.588 0.62445 1.2451 2.6604 0.9911 3615028 CMLD4_000138 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccccc2)c3ccc(cc3)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G22 compound treatment -0.375 -0.32961 -0.4877 0.25 0.3421 0.4911 0.0 0.036445 0.0727 0.0439 0.0631 3615032 CMLD4_000139 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(Cl)cc2Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G23 mock treatment -0.6 -0.55461 -0.8206 -0.421 -0.3289 -0.4721 -0.105 -0.068555 -0.1367 -0.8253 -0.8628 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 G24 mock treatment 0.226 0.27139 0.4015 0.1 0.1921 0.2758 0.091 0.12745 0.2541 0.5377 0.9788 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H01 mock treatment -0.038 0.0073863 0.0109 0.222 0.3141 0.4509 0.118 0.15445 0.3079 0.4444 0.8138 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H02 mock treatment -0.233 -0.18761 -0.2776 -0.158 -0.065896 -0.0946 -0.105 -0.068555 -0.1367 -0.2938 -0.908 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H03 compound treatment 0.481 0.52639 0.7788 -0.4 -0.3079 -0.442 0.263 0.29945 0.5971 0.5392 0.501 3615033 CMLD4_000140 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccc(cc3)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H04 compound treatment 0.038 0.083386 0.1234 0.143 0.2351 0.3375 -0.44 -0.40355 -0.8046 -0.1985 -0.2252 3615034 CMLD4_000141 NCC#CC(CCc1ccccc1)OCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H05 compound treatment 0.068 0.11339 0.1678 0.15 0.2421 0.3475 -0.056 -0.019555 -0.039 0.275 0.709 3615036 CMLD4_000142 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccc(OC)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H06 compound treatment 0.656 0.70139 1.0377 0.3 0.3921 0.5628 -0.108 -0.071555 -0.1427 0.8417 0.7078 1965336 CMLD4_000143 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)Cc2ccccc2)c3ccc(cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H07 compound treatment 1.294 1.3394 1.7378 0.476 0.5681 0.8155 0.391 0.42745 0.8523 1.9662 0.9361 3615038 CMLD4_000144 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccccc2Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H08 compound treatment 0.1 0.14539 0.2151 0.625 0.7171 1.0294 0.478 0.51445 1.0258 1.3107 0.8922 3615040 CMLD4_000145 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)N[C@@H](CO)Cc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H09 compound treatment 0.186 0.23139 0.3423 0.37 0.4621 0.6633 0.44 0.47645 0.95 1.1291 0.9346 3615042 CMLD4_000146 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(cc2)c3ccccc3)C(=O)OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H10 compound treatment 0.367 0.41239 0.6101 0.067 0.1591 0.2284 0.136 0.17245 0.3438 0.6826 0.9267 3615006 CMLD4_000147 COC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H11 compound treatment 0.423 0.46839 0.693 0.111 0.2031 0.2915 0.286 0.32245 0.6429 0.9396 0.9498 3615045 CMLD4_000148 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2OS(=O)(=O)c3ccc(cc3)[N+](=O)[O-])C(=O)OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H12 compound treatment 0.389 0.43439 0.6427 -0.036 0.056104 0.0805 -0.286 -0.24955 -0.4976 0.1303 0.1595 3615047 CMLD4_000149 C[C@H](CO)NC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H13 compound treatment 0.077 0.12239 0.1811 0.211 0.3031 0.4351 0.121 0.15745 0.3139 0.537 0.9483 3615049 CMLD4_000150 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccc(Cl)c2Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H14 compound treatment -1.179 -1.1336 -1.6772 -0.526 -0.4339 -0.6228 -0.632 -0.59555 -1.1875 -2.0135 -0.9377 3615050 CMLD4_000151 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(C)o4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H15 compound treatment 0.207 0.25239 0.3734 0.0 0.092104 0.1322 0.19 0.22645 0.4515 0.5526 0.92 3615051 CMLD4_000152 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2cccc(Cl)c2Cl)C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H16 compound treatment 0.538 0.58339 0.8632 0.571 0.6631 0.9519 0.773 0.80945 1.614 1.9797 0.9596 3615052 CMLD4_000153 O=C(Nc1ccc2ccccc2c1)[C@H]3C[C@@H]3[C@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H17 compound treatment 0.433 0.47839 0.7078 -0.048 0.044104 0.0633 0.15 0.18645 0.3718 0.6598 0.8227 3615054 CMLD4_000154 COC(=O)c1cc(c2ccccc2)n(CCNC(=O)CCCCCN3C(=C(C(NC3=O)c4ccc(cc4)c5ccccc5)C(=O)OCc6ccccc6)C)c1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H18 compound treatment 0.063 0.10839 0.1604 0.0 0.092104 0.1322 0.237 0.27345 0.5452 0.4837 0.829 3615057 CMLD4_000155 Cc1cc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)nn1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H19 compound treatment 0.441 0.48639 0.7196 0.286 0.3781 0.5428 0.13 0.16645 0.3319 0.9204 0.9583 3615059 CMLD4_000156 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(Br)cc2)C(=O)OCC(Br)(Br)Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H20 compound treatment -0.029 0.016386 0.0242 -0.32 -0.2279 -0.3271 0.083 0.11945 0.2382 -0.0374 -0.0922 3615061 CMLD4_000157 O=C(NCc1ccccc1)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H21 compound treatment 2.227 2.2724 2.1301 0.324 0.4161 0.5973 0.697 0.73345 1.4624 2.419 0.9122 3615063 CMLD4_000158 CCOC(=O)C(=CNc1ccc(O)c(c1)C(=O)OC)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H22 compound treatment -0.143 -0.097614 -0.1444 0.147 0.2391 0.3432 0.16 0.19645 0.3917 0.3409 0.6308 3615065 CMLD4_000159 COc1ccc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc3ccccc3)c4ccccc4)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H23 mock treatment 0.34 0.38539 0.5702 -0.344 -0.2519 -0.3616 -0.051 -0.014555 -0.029 0.1037 0.1534 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 H24 mock treatment -0.457 -0.41161 -0.609 0.303 0.3951 0.5672 0.136 0.17245 0.3438 0.1744 0.1936 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I01 mock treatment -0.111 -0.065614 -0.0971 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 -0.0091 -0.0532 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I02 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.2342 0.9219 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I03 compound treatment 0.158 0.20339 0.3009 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.5223 0.9087 3615067 CMLD4_000160 CC(C)(C)[Si](C)(C)c1c2Cn3c(cccc3=O)-c2nc4ccccc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I04 compound treatment -0.105 -0.059614 -0.0882 0.067 0.1591 0.2284 0.0 0.036445 0.0727 0.1229 0.4812 3615069 CMLD4_000161 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]2(C)C[C@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I05 compound treatment 0.85 0.89539 1.3248 0.765 0.8571 1.2303 0.063 0.099445 0.1983 1.5897 0.874 3615073 CMLD4_000162 CCc1c2Cn3c(cccc3=O)-c2nc4ccc(cc14)N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I06 compound treatment 0.4 0.44539 0.659 0.067 0.1591 0.2284 0.071 0.10745 0.2142 0.636 0.8717 3615075 CMLD4_000163 CN(C)C(=C)[C@]1(C)C[C@H]1[C@H](NC(=O)CNC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I07 compound treatment 0.474 0.51939 0.7685 0.188 0.2801 0.4021 0.357 0.39345 0.7845 1.1287 0.9652 3615079 CMLD4_000164 CCc1c2Cn3c(cccc3=O)-c2nc4cccc(C(C)C)c14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I08 compound treatment 0.043 0.088386 0.1308 0.059 0.1511 0.2169 -0.067 -0.030555 -0.0609 0.1656 0.6355 3615081 CMLD4_000165 OC[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I09 compound treatment -0.05 -0.0046137 -0.0068 -0.111 -0.018896 -0.0271 -0.133 -0.096555 -0.1925 -0.1308 -0.6721 3615085 CMLD4_000166 Nc1ccccc1C#Cc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I10 compound treatment 0.35 0.39539 0.585 0.438 0.5301 0.7609 0.133 0.16945 0.3379 0.9721 0.9554 3615087 CMLD4_000167 CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc4ccccc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I11 compound treatment -0.15 -0.10461 -0.1548 0.235 0.3271 0.4695 0.188 0.22445 0.4475 0.4401 0.66 3615089 CMLD4_000168 COc1ccc(NC(=O)CCCCC#Cc2ccccc2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I12 compound treatment 0.4 0.44539 0.659 0.111 0.2031 0.2915 0.263 0.29945 0.5971 0.8935 0.9548 3615091 CMLD4_000169 CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc4ccccc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I13 compound treatment -0.167 -0.12161 -0.1799 -0.111 -0.018896 -0.0271 -0.067 -0.030555 -0.0609 -0.1547 -0.8063 3615093 CMLD4_000170 O=C(CCCC#C)Nc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I14 compound treatment 0.647 0.69239 1.0244 0.389 0.4811 0.6906 0.4 0.43645 0.8702 1.4926 0.9877 3615094 CMLD4_000171 COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(cc3)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I15 compound treatment 0.278 0.32339 0.4785 0.313 0.4051 0.5815 0.267 0.30345 0.605 0.9613 0.9951 3615095 CMLD4_000172 Cc1c2Cn3c(cccc3=O)-c2nc4ccccc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I16 compound treatment -0.1 -0.054614 -0.0808 -0.062 0.030104 0.0432 -0.2 -0.16355 -0.3261 -0.21 -0.6199 3615096 CMLD4_000173 CCOC(=O)n1cc(c2cnc(CNC(=O)C(C)(c3ccccc3)c4ccccc4)o2)c5ccccc15 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I17 compound treatment 0.85 0.89539 1.3248 0.412 0.5041 0.7236 0.188 0.22445 0.4475 1.441 0.9152 3615097 CMLD4_000174 COc1ccc(CN([C@@H](CO[Si](c2ccccc2)(c3ccccc3)C(C)(C)C)c4cccc(NC(=O)C)c4OC)C(=O)CO)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I18 compound treatment 0.35 0.39539 0.585 -0.062 0.030104 0.0432 0.286 0.32245 0.6429 0.7339 0.8433 3615099 CMLD4_000175 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc3ccccc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I19 compound treatment -0.8 -0.75461 -1.1165 -0.312 -0.2199 -0.3157 -0.214 -0.17755 -0.354 -1.0312 -0.8501 3615100 CMLD4_000176 C[C@H](NC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I20 compound treatment 0.636 0.68139 1.0081 0.235 0.3271 0.4695 0.2 0.23645 0.4714 1.1253 0.9316 3615102 CMLD4_000177 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccc(Cl)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I21 compound treatment 0.526 0.57139 0.8454 0.353 0.4451 0.6389 0.333 0.36945 0.7366 1.2823 0.9936 3615104 CMLD4_000178 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NS(=O)(=O)c2ccccc2)c3ccc(cc3)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I22 compound treatment 0.35 0.39539 0.585 0.353 0.4451 0.6389 0.357 0.39345 0.7845 1.1596 0.9922 3615107 CMLD4_000179 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccc4ccccc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I23 mock treatment 0.105 0.15039 0.2225 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 0.2003 0.8357 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 I24 mock treatment -0.24 -0.19461 -0.2879 -0.053 0.039104 0.0561 0.053 0.089445 0.1783 -0.0309 -0.0899 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J01 mock treatment 0.0 0.045386 0.0672 0.444 0.5361 0.7696 0.25 0.28645 0.5711 0.8128 0.8461 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J02 mock treatment -0.158 -0.11261 -0.1666 0.118 0.2101 0.3016 -0.2 -0.16355 -0.3261 -0.1104 -0.2326 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J03 compound treatment 0.05 0.095386 0.1411 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.252 0.9215 3615110 CMLD4_000180 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(OC)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J04 compound treatment 0.15 0.19539 0.2891 -0.059 0.033104 0.0475 0.063 0.099445 0.1983 0.3088 0.873 3615111 CMLD4_000181 O=C(NCC#CC(CCc1ccccc1)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J05 compound treatment 0.286 0.33139 0.4903 0.167 0.2591 0.3719 0.063 0.099445 0.1983 0.6123 0.947 3615114 CMLD4_000182 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(cc2)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J06 compound treatment 0.045 0.090386 0.1337 0.188 0.2801 0.4021 0.0 0.036445 0.0727 0.3513 0.8171 1965280 CMLD4_000183 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C[C@H](O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J07 compound treatment 1.667 1.7124 1.9243 0.4 0.4921 0.7064 0.533 0.56945 1.1354 2.1744 0.9279 3615115 CMLD4_000184 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccc(Br)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J08 compound treatment 0.143 0.18839 0.2787 0.059 0.1511 0.2169 0.375 0.41145 0.8204 0.7598 0.8507 3615117 CMLD4_000185 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4nc5ccccc5[nH]4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J09 compound treatment 0.5 0.54539 0.8069 0.263 0.3551 0.5097 0.133 0.16945 0.3379 0.9552 0.9435 3615122 CMLD4_000186 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(C#N)cc2)C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J10 compound treatment 0.048 0.093386 0.1382 -0.1 -0.0078959 -0.0113 0.063 0.099445 0.1983 0.1877 0.7758 3615124 CMLD4_000187 COC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J11 compound treatment 0.55 0.59539 0.8809 0.45 0.5421 0.7782 0.5 0.53645 1.0696 1.5754 0.9913 3615125 CMLD4_000188 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccc(cc2)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J12 compound treatment 0.212 0.25739 0.3808 0.238 0.3301 0.4739 0.053 0.089445 0.1783 0.5964 0.9414 3615127 CMLD4_000189 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J13 compound treatment 0.167 0.21239 0.3142 0.263 0.3551 0.5097 0.133 0.16945 0.3379 0.6708 0.9756 3615130 CMLD4_000190 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(cc2)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J14 compound treatment -0.15 -0.10461 -0.1548 -0.118 -0.025896 -0.0372 0.067 0.10345 0.2063 0.0083 0.0317 3615131 CMLD4_000191 C[C@H](CO)NC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J15 compound treatment 0.3 0.34539 0.511 0.235 0.3271 0.4695 0.357 0.39345 0.7845 1.0191 0.9729 3615134 CMLD4_000192 CCOC(=O)C1=C(C)N(CCCC(=O)NCc2ccc3OCOc3c2)C(=O)NC1c4ccc(Br)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J16 compound treatment 0.048 0.093386 0.1382 0.0 0.092104 0.1322 0.25 0.28645 0.5711 0.4859 0.8067 3615135 CMLD4_000193 CS(=O)(=O)c1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J17 compound treatment 0.273 0.31839 0.4711 0.105 0.1971 0.2829 0.0 0.036445 0.0727 0.4773 0.8611 3615140 CMLD4_000194 CCOC(=O)C1=C(C)N(CCCC(=O)NCCn2c(C)c(cc2c3ccccc3)C(=O)OC(C)(C)C)C(=O)NC1c4ccc(Br)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J18 compound treatment 0.182 0.22739 0.3364 0.118 0.2101 0.3016 0.188 0.22445 0.4475 0.6267 0.9855 3615142 CMLD4_000195 OC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J19 compound treatment 0.773 0.81839 1.2108 0.176 0.2681 0.3849 0.333 0.36945 0.7366 1.3466 0.9169 3615143 CMLD4_000196 CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c3ccccc3OS(=O)(=O)c4ccccc4[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J20 compound treatment -0.043 0.0023863 0.0035 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.2587 0.6827 3615145 CMLD4_000197 O=C(NCCc1c[nH]c2ccccc12)[C@@H]3C[C@H]3[C@@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J21 compound treatment -0.19 -0.14461 -0.214 -0.105 -0.012896 -0.0185 -0.133 -0.096555 -0.1925 -0.2454 -0.8507 3615147 CMLD4_000198 CCOC(=O)C(=CN(CCc1ccccc1)CC(=O)OC)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J22 compound treatment 0.0 0.045386 0.0672 0.35 0.4421 0.6346 0.353 0.38945 0.7765 0.8535 0.8492 3615148 CMLD4_000199 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(C)c(F)c4F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J23 mock treatment 0.143 0.18839 0.2787 -0.105 -0.012896 -0.0185 0.0 0.036445 0.0727 0.1922 0.6659 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 J24 mock treatment -0.182 -0.13661 -0.2021 -0.19 -0.097896 -0.1405 -0.105 -0.068555 -0.1367 -0.2767 -0.9828 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K01 mock treatment -0.25 -0.20461 -0.3027 0.294 0.3861 0.5542 -0.053 -0.016555 -0.033 0.1261 0.1995 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K02 mock treatment 0.0 0.045386 0.0672 0.263 0.3551 0.5097 -0.059 -0.022555 -0.045 0.3071 0.595 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K03 compound treatment 0.05 0.095386 0.1411 -0.118 -0.025896 -0.0372 -0.071 -0.034555 -0.0689 0.0202 0.1254 3615149 CMLD4_000200 CC(C)(C)[Si](C)(C)c1c2Cn3c(cccc3=O)-c2nc4cc5OCCOc5cc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K04 compound treatment 1.35 1.3954 1.7692 0.688 0.7801 1.1198 0.067 0.10345 0.2063 1.787 0.8494 3615150 CMLD4_000201 CNC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)[C@]2(C)C[C@H]2[C@H](NC(=O)[C@]3(C)C[C@H]3[C@H](NC(=O)[C@]4(C)C[C@H]4[C@H](NC(=O)OCc5ccccc5)c6ccccc6)c7ccccc7)c8ccccc8)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K05 compound treatment -0.476 -0.43061 -0.6371 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 -0.3531 -0.5492 3615154 CMLD4_000202 CSc1ccc2nc-3c(Cn4c3cccc4=O)c(c2c1)[Si](C)(C)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K06 compound treatment -0.095 -0.049614 -0.0734 -0.062 0.030104 0.0432 0.133 0.16945 0.3379 0.1776 0.5098 3615155 CMLD4_000203 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]2(C)C[C@@H]2[C@@H](NC(=O)OCc3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K07 compound treatment 0.667 0.71239 1.054 0.5 0.5921 0.8499 0.25 0.28645 0.5711 1.429 0.9724 3615156 CMLD4_000204 CC(C)c1cccc2nc-3c(Cn4c3cccc4=O)c(c12)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K08 compound treatment 0.091 0.13639 0.2018 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.3879 0.9344 3615157 CMLD4_000205 CCCC/C(=C/[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K09 compound treatment 0.261 0.30639 0.4533 0.167 0.2591 0.3719 0.059 0.095445 0.1903 0.5863 0.9511 3615159 CMLD4_000206 Nc1ccccc1C#CCCCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K10 compound treatment 0.286 0.33139 0.4903 0.105 0.1971 0.2829 0.25 0.28645 0.5711 0.7762 0.9652 3615160 CMLD4_000207 COC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc(Cl)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K11 compound treatment -0.348 -0.30261 -0.4477 -0.158 -0.065896 -0.0946 0.0 0.036445 0.0727 -0.2712 -0.5852 3615163 CMLD4_000208 Ic1ccccc1CC(=O)Nc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K12 compound treatment 0.316 0.36139 0.5347 0.286 0.3781 0.5428 0.278 0.31445 0.627 0.984 0.9973 3615164 CMLD4_000209 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccccc3[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K13 compound treatment -0.083 -0.037614 -0.0557 -0.059 0.033104 0.0475 -0.235 -0.19855 -0.3959 -0.2333 -0.5794 3615166 CMLD4_000210 S=C(CCCC#C)Nc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K14 compound treatment 0.19 0.23539 0.3483 0.0 0.092104 0.1322 0.105 0.14145 0.282 0.4402 0.9422 3615167 CMLD4_000211 CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(Br)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K15 compound treatment 0.714 0.75939 1.1236 0.235 0.3271 0.4695 0.467 0.50345 1.0038 1.4993 0.9501 3615169 CMLD4_000212 COc1ccc2nc-3c(Cc4ccccc43)cc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K16 compound treatment -0.261 -0.21561 -0.319 -0.176 -0.083896 -0.1204 -0.133 -0.096555 -0.1925 -0.3649 -0.9318 3615171 CMLD4_000213 NC(=N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K17 compound treatment -0.286 -0.24061 -0.356 -0.125 -0.032896 -0.0472 -0.067 -0.030555 -0.0609 -0.268 -0.7357 3615174 CMLD4_000214 COc1ccc(/C=C/C(=O)NCC#C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K18 compound treatment 0.522 0.56739 0.8395 0.294 0.3861 0.5542 0.2 0.23645 0.4714 1.0769 0.9693 3615177 CMLD4_000215 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(cc2)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K19 compound treatment -0.19 -0.14461 -0.214 -0.118 -0.025896 -0.0372 -0.133 -0.096555 -0.1925 -0.2561 -0.8826 3615179 CMLD4_000216 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2C[C@H]2[C@@H](NC(=O)OCc3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K20 compound treatment 0.0 0.045386 0.0672 0.125 0.2171 0.3116 0.133 0.16945 0.3379 0.4138 0.8907 3615184 CMLD4_000217 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(Br)cc2)C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K21 compound treatment 0.625 0.67039 0.9919 0.579 0.6711 0.9633 0.75 0.78645 1.5681 2.0342 0.973 3615186 CMLD4_000218 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)Oc2ccccc2)c3ccc(cc3)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K22 compound treatment 0.238 0.28339 0.4193 0.053 0.1451 0.2083 -0.176 -0.13955 -0.2783 0.2017 0.3703 3615190 CMLD4_000219 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2OC(=O)c3cccs3)C(=O)OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K23 mock treatment 0.16 0.20539 0.3039 0.0 0.092104 0.1322 0.111 0.14745 0.294 0.4215 0.9515 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 K24 mock treatment 0.205 0.25039 0.3705 0.19 0.2821 0.4049 0.158 0.19445 0.3877 0.6715 0.9993 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L01 mock treatment -0.231 -0.18561 -0.2746 -0.308 -0.2159 -0.3099 -0.118 -0.081555 -0.1626 -0.4314 -0.9697 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L02 mock treatment -0.16 -0.11461 -0.1696 -0.125 -0.032896 -0.0472 -0.133 -0.096555 -0.1925 -0.2363 -0.9059 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L03 compound treatment 0.455 0.50039 0.7403 0.063 0.1551 0.2226 0.25 0.28645 0.5711 0.8857 0.9215 3615192 CMLD4_000220 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L04 compound treatment 0.28 0.32539 0.4814 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.494 0.8626 3615193 CMLD4_000221 OC(C#CCNC(=O)CCc1ccccc1)c2ccc(Br)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L05 compound treatment 0.043 0.088386 0.1308 15.111 15.203 2.9986 0.143 0.17945 0.3578 2.0133 0.6661 3615195 CMLD4_000222 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccs2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L06 compound treatment 0.48 0.52539 0.7773 0.056 0.1481 0.2126 0.15 0.18645 0.3718 0.7862 0.8858 3615197 CMLD4_000223 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N6CCCC6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L07 compound treatment 0.042 0.087386 0.1293 0.313 0.4051 0.5815 0.25 0.28645 0.5711 0.7401 0.8968 3615201 CMLD4_000224 CCOC(=O)C1=C(C)N(Cc2ccc(cc2)C(=O)O)C(=O)NC1c3ccc(cc3)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L08 compound treatment -0.259 -0.21361 -0.3161 0.444 0.5361 0.7696 -0.176 -0.13955 -0.2783 0.1012 0.1153 3615203 CMLD4_000225 O=C(N[C@H]([C@@H]1C[C@H]1C(=O)NCc2ccccc2)c3ccccc3)OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L09 compound treatment 0.368 0.41339 0.6116 0.368 0.4601 0.6605 -0.059 -0.022555 -0.045 0.7085 0.7861 3615205 CMLD4_000226 COc1cccc(c1)C2NC(=O)N(CCCC(=O)O)C(=C2C(=O)OCc3ccccc3)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L10 compound treatment -0.179 -0.13361 -0.1977 0.4 0.4921 0.7064 0.06 0.096445 0.1923 0.4047 0.5337 3615207 CMLD4_000227 COCCNC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L11 compound treatment 0.552 0.59739 0.8839 0.1 0.1921 0.2758 0.222 0.25845 0.5153 0.967 0.9126 3615209 CMLD4_000228 CCOC(=O)C1=C(C)N(CCC(=O)O)C(=O)NC1c2ccccc2Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L12 compound treatment -0.379 -0.33361 -0.4936 0.095 0.1871 0.2686 0.3 0.33645 0.6708 0.2574 0.2941 3615210 CMLD4_000229 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCCc4c[nH]c5ccccc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L13 compound treatment 0.269 0.31439 0.4652 0.318 0.4101 0.5887 0.412 0.44845 0.8942 1.1247 0.9635 3615214 CMLD4_000230 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(Cl)cc2Cl)C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L14 compound treatment -0.061 -0.015614 -0.0231 0.353 0.4451 0.6389 0.25 0.28645 0.5711 0.6853 0.7994 3615217 CMLD4_000231 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L15 compound treatment 1.217 1.2624 1.6922 0.706 0.7981 1.1456 0.563 0.59945 1.1952 2.3285 0.9836 3615218 CMLD4_000232 CCOC(=O)C1=C(C)N(CCCC(=O)N(Cc2ccc3OCOc3c2)C(C(=O)NC(C)(C)C)c4ccc5OCOc5c4)C(=O)NC1c6ccc(Br)cc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L16 compound treatment -0.148 -0.10261 -0.1518 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 -0.1225 -0.4397 3615220 CMLD4_000233 O=C(NCc1ccccn1)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L17 compound treatment 0.44 0.48539 0.7182 0.059 0.1511 0.2169 0.429 0.46545 0.9281 1.0757 0.9014 3615222 CMLD4_000234 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2cccc(c2)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L18 compound treatment -0.414 -0.36861 -0.5454 0.0 0.092104 0.1322 0.444 0.48045 0.958 0.3145 0.2833 3615224 CMLD4_000235 CNC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L19 compound treatment 0.917 0.96239 1.4239 0.438 0.5301 0.7609 0.4 0.43645 0.8702 1.7638 0.9617 3615226 CMLD4_000236 CCCCN1C(=C(C(NC1=O)c2cccc(c2)[N+](=O)[O-])C(=O)OCC)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L20 compound treatment -0.444 -0.39861 -0.5898 0.368 0.4601 0.6605 0.278 0.31445 0.627 0.4028 0.3713 3615228 CMLD4_000237 O=C(NCC1CC1)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L21 compound treatment 0.293 0.33839 0.5007 0.158 0.2501 0.359 0.263 0.29945 0.5971 0.841 0.9803 3615230 CMLD4_000238 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccccc2OC(=O)c3cccs3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L22 compound treatment -0.306 -0.26061 -0.3856 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.1043 -0.252 3615232 CMLD4_000239 FCCNC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L23 mock treatment 0.172 0.21739 0.3216 -0.158 -0.065896 -0.0946 0.053 0.089445 0.1783 0.2341 0.6163 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 L24 mock treatment -0.25 -0.20461 -0.3027 0.045 0.1371 0.1968 -0.048 -0.011555 -0.023 -0.0745 -0.2058 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M01 mock treatment -0.105 -0.059614 -0.0882 0.056 0.1481 0.2126 0.063 0.099445 0.1983 0.1863 0.6132 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M02 mock treatment 0.176 0.22139 0.3276 -0.056 0.036104 0.0518 -0.067 -0.030555 -0.0609 0.1839 0.5453 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M03 compound treatment -0.111 -0.065614 -0.0971 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0622 0.3469 3615236 CMLD4_000240 CCCCC#Cc1ccccc1NC(=S)Nc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M04 compound treatment -0.25 -0.20461 -0.3027 -0.125 -0.032896 -0.0472 -0.2 -0.16355 -0.3261 -0.3903 -0.8723 3615237 CMLD4_000241 C[C@]1(C[C@H]1CCO)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M05 compound treatment -0.429 -0.38361 -0.5676 -0.25 -0.1579 -0.2267 -0.2 -0.16355 -0.3261 -0.6468 -0.9338 3615242 CMLD4_000242 Cc1ccc2nc-3c(Cn4c3cccc4=O)c(c2c1)[Si](C)(C)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M06 compound treatment 0.3 0.34539 0.511 0.2 0.2921 0.4193 -0.077 -0.040555 -0.0809 0.4904 0.7364 3615244 CMLD4_000243 COC(=O)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M07 compound treatment 0.65 0.69539 1.0289 0.313 0.4051 0.5815 0.2 0.23645 0.4714 1.2019 0.9446 3615247 CMLD4_000244 CN(C)c1ccc2nc-3c(Cn4c3cccc4=O)c(c2c1)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M08 compound treatment 0.682 0.72739 1.0762 0.294 0.3861 0.5542 0.267 0.30345 0.605 1.2907 0.9537 3615249 CMLD4_000245 C/C(=C\[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3)/CO[Si](c4ccccc4)(c5ccccc5)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M09 compound treatment 0.842 0.88739 1.3129 1.059 1.1511 1.6069 0.867 0.90345 1.8014 2.7258 0.992 3615253 CMLD4_000246 S=C(Nc1ccccc1)Nc2ccccc2C#Cc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M10 compound treatment 0.35 0.39539 0.585 0.333 0.4251 0.6102 0.2 0.23645 0.4714 0.9622 0.9942 3615255 CMLD4_000247 COC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc(Br)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M11 compound treatment -0.35 -0.30461 -0.4507 -0.278 -0.1859 -0.2668 -0.312 -0.27555 -0.5494 -0.7315 -0.9636 3615256 CMLD4_000248 Cc1c2CCOc2nc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M12 compound treatment -0.036 0.0093863 0.0139 0.333 0.4251 0.6102 0.19 0.22645 0.4515 0.621 0.818 3615258 CMLD4_000249 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2cccc(Cl)c2Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M13 compound treatment -0.182 -0.13661 -0.2021 -0.316 -0.2239 -0.3214 -0.353 -0.31655 -0.6312 -0.6667 -0.9051 3615260 CMLD4_000250 CCc1c2COCc2nc3ccc(OC)cc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M14 compound treatment 0.294 0.33939 0.5021 0.059 0.1511 0.2169 0.2 0.23645 0.4714 0.6873 0.9518 1003776 CMLD4_000251 CCOC(=O)C1=C(C)NC(=O)NC1c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M15 compound treatment 0.105 0.15039 0.2225 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.1754 0.6648 1037061 CMLD4_000252 OC1c2ccccc2-c3nc4ccccc4cc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M16 compound treatment -0.15 -0.10461 -0.1548 -0.118 -0.025896 -0.0372 -0.067 -0.030555 -0.0609 -0.146 -0.8566 3615263 CMLD4_000253 COC(=O)[C@@H]1C[C@]2(OC(=O)c3ccccc3)C=CC(=O)C[C@@H]2N1C(=O)OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M17 compound treatment -0.409 -0.36361 -0.538 -0.25 -0.1579 -0.2267 -0.32 -0.28355 -0.5654 -0.7679 -0.9449 3615267 CMLD4_000254 CSCC(=O)NS(=O)(=O)c1ccc(C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M18 compound treatment -0.05 -0.0046137 -0.0068 -0.118 -0.025896 -0.0372 -0.067 -0.030555 -0.0609 -0.0606 -0.8449 3615269 CMLD4_000255 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M19 compound treatment -0.15 -0.10461 -0.1548 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 -0.1242 -0.4432 3615271 CMLD4_000256 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]2C[C@@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M20 compound treatment 0.095 0.14039 0.2077 0.158 0.2501 0.359 0.071 0.10745 0.2142 0.4509 0.9658 3615274 CMLD4_000257 CC1=C(C(NC(=O)N1CCCC(=O)O)c2cccs2)C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M21 compound treatment -0.1 -0.054614 -0.0808 -0.056 0.036104 0.0518 -0.067 -0.030555 -0.0609 -0.0519 -0.4565 3615276 CMLD4_000258 CN(C)C(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M22 compound treatment 0.25 0.29539 0.437 0.333 0.4251 0.6102 0.067 0.10345 0.2063 0.7237 0.9297 3615277 CMLD4_000259 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(Cl)cc2Cl)C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M23 mock treatment 0.0 0.045386 0.0672 0.111 0.2031 0.2915 0.059 0.095445 0.1903 0.317 0.8939 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 M24 mock treatment 0.214 0.25939 0.3838 0.429 0.5211 0.748 0.0 0.036445 0.0727 0.6954 0.8241 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N01 mock treatment 0.211 0.25639 0.3793 0.105 0.1971 0.2829 0.25 0.28645 0.5711 0.7121 0.9601 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N02 mock treatment 0.05 0.095386 0.1411 -0.118 -0.025896 -0.0372 0.067 0.10345 0.2063 0.1791 0.7088 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N03 compound treatment 0.316 0.36139 0.5347 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.5654 0.8627 3615279 CMLD4_000260 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(Cl)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N04 compound treatment 0.087 0.13239 0.1959 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.4616 0.8753 3615281 CMLD4_000261 O=C(NCC#CCOCc1ccccc1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N05 compound treatment 0.227 0.27239 0.403 0.158 0.2501 0.359 -0.267 -0.23055 -0.4597 0.1745 0.2462 3615282 CMLD4_000262 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(OC)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N06 compound treatment 0.364 0.40939 0.6057 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.5202 0.801 1965352 CMLD4_000263 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N07 compound treatment 0.364 0.40939 0.6057 0.118 0.2101 0.3016 0.067 0.10345 0.2063 0.6429 0.9089 3615284 CMLD4_000264 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2)C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N08 compound treatment 0.231 0.27639 0.4089 0.889 0.9811 1.4083 0.75 0.78645 1.5681 1.9545 0.9104 3615287 CMLD4_000265 O=C(N[C@H]([C@@H]1C[C@H]1C(=O)NCc2ccccn2)c3ccccc3)OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N09 compound treatment 0.227 0.27239 0.403 0.211 0.3031 0.4351 0.067 0.10345 0.2063 0.603 0.9603 3615291 CMLD4_000266 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(cc2)[N+](=O)[O-])C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N10 compound treatment -0.185 -0.13961 -0.2066 -0.045 0.047104 0.0676 0.0 0.036445 0.0727 -0.0383 -0.167 3615293 CMLD4_000267 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N11 compound treatment -0.409 -0.36361 -0.538 0.15 0.2421 0.3475 0.0 0.036445 0.0727 -0.068 -0.1055 3615296 CMLD4_000268 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc3ccccc3c2)C(=O)OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N12 compound treatment -0.121 -0.075614 -0.1119 -0.048 0.044104 0.0633 -0.053 -0.016555 -0.033 -0.0471 -0.3549 3615298 CMLD4_000269 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCC4CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N13 compound treatment 0.222 0.26739 0.3956 -0.053 0.039104 0.0561 0.118 0.15445 0.3079 0.4386 0.8694 3615302 CMLD4_000270 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2cccc(c2)[N+](=O)[O-])C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N14 compound treatment -0.35 -0.30461 -0.4507 -0.167 -0.074896 -0.1075 0.067 0.10345 0.2063 -0.2032 -0.4006 3615304 CMLD4_000271 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCCc4c[nH]c5ccccc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N15 compound treatment 0.429 0.47439 0.7019 0.278 0.3701 0.5313 0.313 0.34945 0.6968 1.1142 0.9925 3615305 CMLD4_000272 CCOC(=O)C1=C(C)N(CCCC(=O)N(Cc2ccc3OCOc3c2)C(C(=O)NC(C)(C)C)c4ccc5OCOc5c4)C(=O)NC1c6ccc(cc6)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N16 compound treatment -0.455 -0.40961 -0.606 -0.333 -0.2409 -0.3458 -0.133 -0.096555 -0.1925 -0.6607 -0.9128 3615307 CMLD4_000273 Cc1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N17 compound treatment -0.091 -0.045614 -0.0675 -0.474 -0.3819 -0.5482 0.0 0.036445 0.0727 -0.3135 -0.5628 3615310 CMLD4_000274 CCOC(=O)c1cn(Cc2ccccc2)c(C(=O)OC(C)(C)C)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N18 compound treatment -0.128 -0.082614 -0.1222 0.059 0.1511 0.2169 0.267 0.30345 0.605 0.404 0.6175 3615311 CMLD4_000275 O=C(Nc1ccc2ccccc2c1)[C@@H]3C[C@H]3[C@@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N19 compound treatment 0.25 0.29539 0.437 -0.059 0.033104 0.0475 -0.187 -0.15055 -0.3002 0.1064 0.2 3615313 CMLD4_000276 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OC(=O)c3ccc(I)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N20 compound treatment -0.16 -0.11461 -0.1696 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 -0.0567 -0.2539 3615315 CMLD4_000277 Cc1cc(CNC(=O)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)nn1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N21 compound treatment 0.045 0.090386 0.1337 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.4257 0.8388 3615317 CMLD4_000278 NCCn1c(cc(C(=O)O)c1c2ccccc2F)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N22 compound treatment -0.154 -0.10861 -0.1607 0.0 0.092104 0.1322 0.059 0.095445 0.1903 0.0934 0.3313 3615319 CMLD4_000279 COCCNC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N23 mock treatment -0.083 -0.037614 -0.0557 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0862 0.5358 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 N24 mock treatment -0.187 -0.14161 -0.2095 0.0 0.092104 0.1322 0.158 0.19445 0.3877 0.1792 0.3895 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O01 mock treatment 0.04 0.085386 0.1263 0.263 0.3551 0.5097 0.118 0.15445 0.3079 0.545 0.8953 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O02 mock treatment 0.35 0.39539 0.585 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.5944 0.8528 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O03 compound treatment 0.478 0.52339 0.7744 0.471 0.5631 0.8083 0.188 0.22445 0.4475 1.1721 0.9723 3615322 CMLD4_000280 CCc1cccc2nc-3c(Cn4c3cccc4=O)c(c12)[Si](CC)(CC)CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O04 compound treatment 0.478 0.52339 0.7744 0.563 0.6551 0.9404 0.333 0.36945 0.7366 1.4153 0.9942 3615323 CMLD4_000281 CC(C)(C)[Si](OCC[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)(c5ccccc5)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O05 compound treatment -0.091 -0.045614 -0.0675 -0.176 -0.083896 -0.1204 -0.2 -0.16355 -0.3261 -0.2968 -0.838 3615327 CMLD4_000282 CC(C)(C)[Si](C)(C)c1c2Cn3c(cccc3=O)-c2nc4ccc(O)cc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O06 compound treatment -0.174 -0.12861 -0.1903 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 -0.1447 -0.4803 3615329 CMLD4_000283 CC(C)NC(=O)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O07 compound treatment -0.19 -0.14461 -0.214 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.0052 -0.02 3615332 CMLD4_000284 CCc1c2CC(C)Oc2nc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O08 compound treatment -0.238 -0.19261 -0.285 0.059 0.1511 0.2169 -0.062 -0.025555 -0.051 -0.0687 -0.19 3615334 CMLD4_000285 CNC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)CNC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O09 compound treatment 0.174 0.21939 0.3246 0.158 0.2501 0.359 0.0 0.036445 0.0727 0.4366 0.8921 3615338 CMLD4_000286 c1ccc(cc1)c2c3c4ccccc4[nH]c3nc5ccccc25 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O10 compound treatment 0.391 0.43639 0.6457 0.211 0.3031 0.4351 0.526 0.56245 1.1215 1.2714 0.9313 3615340 CMLD4_000287 COC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc4ccccc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O11 compound treatment 1.222 1.2674 1.6953 0.6 0.6921 0.9935 0.529 0.56545 1.1274 2.2033 0.9726 3615342 CMLD4_000288 C[Si](C)(C)C#Cc1ccccc1NC(=S)Nc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O12 compound treatment 0.079 0.12439 0.184 0.455 0.5471 0.7853 0.2 0.23645 0.4714 0.8319 0.8904 3615344 CMLD4_000289 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2cccc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O13 compound treatment -0.429 -0.38361 -0.5676 0.045 0.1371 0.1968 0.222 0.25845 0.5153 0.0835 0.1054 3615346 CMLD4_000290 CCc1c2COCc2nc3cccc(SC)c13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O14 compound treatment 0.211 0.25639 0.3793 0.063 0.1551 0.2226 0.133 0.16945 0.3379 0.5426 0.9783 3615347 CMLD4_000291 CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(C#N)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O15 compound treatment 0.043 0.088386 0.1308 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 0.0479 0.2495 1067287 CMLD4_000292 C1c2ccccc2-c3nc4ccccc4cc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O16 compound treatment -0.739 -0.69361 -1.0262 -0.167 -0.074896 -0.1075 -0.067 -0.030555 -0.0609 -0.6897 -0.6673 3615350 CMLD4_000293 COC(=O)[C@@H]1C=C2CCC(=O)C[C@H]2N1C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O17 compound treatment -0.091 -0.045614 -0.0675 -0.059 0.033104 0.0475 0.133 0.16945 0.3379 0.1835 0.5277 3615354 CMLD4_000294 CCCC/C=C/[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O18 compound treatment 0.091 0.13639 0.2018 -0.059 0.033104 0.0475 -0.059 -0.022555 -0.045 0.118 0.5561 3615358 CMLD4_000295 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccc(OC)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O19 compound treatment -0.619 -0.57361 -0.8487 -0.235 -0.1429 -0.2051 -0.133 -0.096555 -0.1925 -0.7196 -0.8048 3615361 CMLD4_000296 CN(C)C(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@]3(C)C[C@H]3[C@H](NC(=O)OCc4ccccc4)c5ccccc5)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O20 compound treatment -0.182 -0.13661 -0.2021 0.118 0.2101 0.3016 0.313 0.34945 0.6968 0.4597 0.5851 3615364 CMLD4_000297 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O21 compound treatment 1.091 1.1364 1.6111 0.45 0.5421 0.7782 0.625 0.66145 1.3189 2.1409 0.9632 3615366 CMLD4_000298 CC/C(=C\C1CCCCC1)/C(NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O22 compound treatment 0.087 0.13239 0.1959 -0.091 0.0011041 0.0016 -0.1 -0.063555 -0.1267 0.0408 0.1751 3615369 CMLD4_000299 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(Cl)cc2)C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O23 mock treatment 0.077 0.12239 0.1811 0.15 0.2421 0.3475 0.0 0.036445 0.0727 0.3471 0.871 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 O24 mock treatment -0.436 -0.39061 -0.5779 -0.19 -0.097896 -0.1405 -0.053 -0.016555 -0.033 -0.4339 -0.7283 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P01 mock treatment -0.185 -0.13961 -0.2066 -0.389 -0.2969 -0.4262 -0.235 -0.19855 -0.3959 -0.5939 -0.9621 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P02 mock treatment -0.242 -0.19661 -0.2909 -0.118 -0.025896 -0.0372 -0.235 -0.19855 -0.3959 -0.418 -0.8484 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P03 compound treatment 0.13 0.17539 0.2595 0.176 0.2681 0.3849 0.188 0.22445 0.4475 0.6304 0.9777 3615371 CMLD4_000300 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P04 compound treatment 11.393 11.438 2.9857 0.0 0.092104 0.1322 0.063 0.099445 0.1983 1.9146 0.6392 3615373 CMLD4_000301 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P05 compound treatment 0.28 0.32539 0.4814 -0.167 -0.074896 -0.1075 -0.071 -0.034555 -0.0689 0.1761 0.3536 3615374 CMLD4_000302 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc3OCOc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P06 compound treatment -0.571 -0.52561 -0.7777 -0.105 -0.012896 -0.0185 0.111 0.14745 0.294 -0.2899 -0.3487 3615376 CMLD4_000303 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCn7cc(nc7C)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P07 compound treatment 0.375 0.42039 0.622 0.313 0.4051 0.5815 0.375 0.41145 0.8204 1.1685 0.9882 3615379 CMLD4_000304 CC1=C(C(NC(=O)N1CCCC(=O)O)c2cccc3ccccc23)C(=O)OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P08 compound treatment -0.469 -0.42361 -0.6268 -0.05 0.042104 0.0604 -0.2 -0.16355 -0.3261 -0.5152 -0.7266 3615381 CMLD4_000305 OC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P09 compound treatment 0.467 0.51239 0.7581 0.25 0.3421 0.4911 0.158 0.19445 0.3877 0.9451 0.9614 3615385 CMLD4_000306 COc1ccc(cc1)C2NC(=O)N(CCCC(=O)O)C(=C2C(=O)OCc3ccccc3)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P10 compound treatment -0.073 -0.027614 -0.0409 -0.217 -0.1249 -0.1793 0.15 0.18645 0.3718 0.0875 0.2111 3615387 CMLD4_000307 CNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P11 compound treatment -1.033 -0.98761 -1.4612 0.15 0.2421 0.3475 0.5 0.53645 1.0696 -0.0254 -0.0138 3615389 CMLD4_000308 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(Br)cc2)C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P12 compound treatment -0.159 -0.11361 -0.1681 0.0 0.092104 0.1322 0.227 0.26345 0.5253 0.2826 0.4982 3615392 CMLD4_000309 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4cc(C)n(C)n4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P13 compound treatment 0.179 0.22439 0.332 0.056 0.1481 0.2126 -0.235 -0.19855 -0.3959 0.0858 0.1537 3615395 CMLD4_000310 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(cc2)C(F)(F)F)C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P14 compound treatment 0.038 0.083386 0.1234 0.176 0.2681 0.3849 0.063 0.099445 0.1983 0.4079 0.9061 3615397 CMLD4_000311 C[C@H](CO)NC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P15 compound treatment 0.75 0.79539 1.1768 0.556 0.6481 0.9303 0.0 0.036445 0.0727 1.2585 0.838 3615399 CMLD4_000312 COC(=O)c1cc(c2ccccc2)n(CCN)c1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P16 mock treatment 0.0 0.045386 0.0672 -0.278 -0.1859 -0.2668 0.0 0.036445 0.0727 -0.0733 -0.2577 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P17 compound treatment 0.615 0.66039 0.9771 0.845 0.9371 1.3452 -0.312 -0.27555 -0.5494 1.0235 0.5845 3615400 CMLD4_000313 CC1=C(C(NC(=O)N1CCCC(=O)O)c2cccc(c2)[N+](=O)[O-])C(=O)OCC(Br)(Br)Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P18 compound treatment -0.269 -0.22361 -0.3308 -0.19 -0.097896 -0.1405 0.056 0.092445 0.1843 -0.1657 -0.4103 3615403 CMLD4_000314 CS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P19 compound treatment -0.125 -0.079614 -0.1178 -0.118 -0.025896 -0.0372 0.063 0.099445 0.1983 0.025 0.1071 3615404 CMLD4_000315 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(cc2)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P20 compound treatment 0.241 0.28639 0.4237 -0.2 -0.1079 -0.1549 0.1 0.13645 0.2721 0.3123 0.5928 3615405 CMLD4_000316 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCCF 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P21 compound treatment 0.0 0.045386 0.0672 0.421 0.5131 0.7365 -0.3 -0.26355 -0.5255 0.1606 0.177 3615409 CMLD4_000317 CC(C)(C)NC(=O)C(N(CCN1CCOCC1)C(=O)CCCNC(=O)c2ccccc2)c3ccc(I)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P22 compound treatment 0.032 0.077386 0.1145 0.304 0.3961 0.5686 -0.15 -0.11355 -0.2264 0.2637 0.4235 3615411 CMLD4_000318 Cc1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)c(F)c1F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P23 mock treatment 0.097 0.14239 0.2107 -0.1 -0.0078959 -0.0113 0.053 0.089445 0.1783 0.2181 0.7893 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2288 P24 mock treatment -0.2 -0.15461 -0.2288 -0.227 -0.1349 -0.1936 -0.095 -0.058555 -0.1168 -0.3113 -0.9678 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A01 compound treatment -0.091 -0.045614 -0.0675 -0.263 -0.1709 -0.2453 -0.118 -0.081555 -0.1626 -0.2745 -0.909 1001670 ACon1_000001 COc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A02 compound treatment 0.333 0.37839 0.5598 0.176 0.2681 0.3849 0.2 0.23645 0.4714 0.8176 0.9887 1023904 ACon1_000002 Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A03 compound treatment -0.95 -0.90461 -1.3384 -0.25 -0.1579 -0.2267 -0.312 -0.27555 -0.5494 -1.2208 -0.8336 3552049 ACon1_000003 C/C=C(\COC(=O)C)/C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)C2=C)C3C(=C(C)[C@H]1O)C(=O)[C@H]4O[C@]43C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A04 compound treatment 0.105 0.15039 0.2225 0.176 0.2681 0.3849 0.25 0.28645 0.5711 0.6804 0.9401 1039 ACon1_000004 CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A05 compound treatment -0.146 -0.10061 -0.1489 -0.423 -0.3309 -0.475 -0.043 -0.0065547 -0.0131 -0.3677 -0.7385 3559511 ACon1_000005 COC(=O)CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CC[C@]4(C)C[C@@]3(CCC12)C=C4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A06 compound treatment 3.048 3.0934 2.338 6.412 6.5041 2.6857 1.588 1.6244 2.5315 4.362 0.9984 3551992 ACon1_000006 C/C/1=C\CCC2=CC(C\C(=C\C3OC(=O)C(=C)C3CC1)\C)OC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A07 compound treatment 0.429 0.47439 0.7019 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.8324 0.9496 3189572 ACon1_000007 CN1Cc2c3OCOc3ccc2[C@H]4[C@@H](O)Cc5cc6OCOc6cc5[C@H]41 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A08 compound treatment 0.053 0.098386 0.1456 0.167 0.2591 0.3719 0.071 0.10745 0.2142 0.4225 0.9321 1116885 ACon1_000008 CCC(C)C1NC(=O)C(=C1O)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A09 compound treatment -0.85 -0.80461 -1.1905 -0.529 -0.4369 -0.6271 -0.533 -0.49655 -0.9901 -1.621 -0.9703 3559537 ACon1_000009 C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]3(C)[C@@H](O)[C@@H](O)CC13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A10 compound treatment 0.182 0.22739 0.3364 0.167 0.2591 0.3719 0.063 0.099445 0.1983 0.5235 0.9706 3559847 ACon1_000010 OC[C@H]1O[C@@H](OCCC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A11 compound treatment -0.05 -0.0046137 -0.0068 -0.158 -0.065896 -0.0946 -0.176 -0.13955 -0.2783 -0.2192 -0.7457 3559600 ACon1_000011 COc1ccc2oc(c(O)c(=O)c2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A12 compound treatment -0.643 -0.59761 -0.8842 -0.273 -0.1809 -0.2597 -0.3 -0.26355 -0.5255 -0.9638 -0.9085 3557478 ACon1_000012 CC(=CCc1c(O)ccc2C(=O)CC(Oc12)c3ccc(O)c(O)c3)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A13 mock treatment 0.05 0.095386 0.1411 0.158 0.2501 0.359 0.188 0.22445 0.4475 0.5471 0.926 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A14 mock treatment -0.111 -0.065614 -0.0971 0.059 0.1511 0.2169 0.063 0.099445 0.1983 0.1837 0.5934 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A15 compound treatment 0.05 0.095386 0.1411 0.294 0.3861 0.5542 0.059 0.095445 0.1903 0.5113 0.8483 1138815 ACon1_000013 COc1cccc2OC(CC(=O)c12)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A16 compound treatment 0.158 0.20339 0.3009 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.3442 0.9027 3553257 ACon1_000014 CC(=O)N(O)CCCC1NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCN(O)C(=O)C)NC(=O)C(CCCN(O)C(=O)C)NC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A17 compound treatment -0.385 -0.33961 -0.5025 -0.115 -0.022896 -0.0329 0.143 0.17945 0.3578 -0.1025 -0.1659 1527185 ACon1_000015 COc1ccccc1c2cc(=O)c3ccccc3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A18 compound treatment 0.143 0.18839 0.2787 0.059 0.1511 0.2169 -0.529 -0.49255 -0.9821 -0.2809 -0.2691 3558773 ACon1_000016 CC1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A19 compound treatment -0.053 -0.0076137 -0.0113 0.125 0.2171 0.3116 0.133 0.16945 0.3379 0.3685 0.8014 3559667 ACon1_000017 CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@@](C2)([C@H]31)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A20 compound treatment 0.25 0.29539 0.437 0.333 0.4251 0.6102 0.071 0.10745 0.2142 0.7283 0.9331 3558449 ACon1_000018 C[C@@H]1OC(OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(oc4c3)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A21 compound treatment 0.7 0.74539 1.1028 0.529 0.6211 0.8916 0.4 0.43645 0.8702 1.6539 0.994 1530 ACon1_000019 COc1ccc2c3CCN=C(C)c3[nH]c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A22 compound treatment -0.048 -0.0026137 -0.0039 -0.056 0.036104 0.0518 -0.062 -0.025555 -0.051 -0.0017 -0.0238 3559224 ACon1_000020 CC(=O)c1ccc2OC(Cc2c1)C(=C)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A23 compound treatment 0.048 0.093386 0.1382 0.0 0.092104 0.1322 -0.118 -0.081555 -0.1626 0.0622 0.2479 3554786 ACon1_000021 COc1cc(/C=C/2\Oc3cc(O)ccc3C2=O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 A24 compound treatment -0.3 -0.25461 -0.3767 0.095 0.1871 0.2686 0.056 0.092445 0.1843 0.044 0.0883 3559348 ACon1_000022 CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccccc2COC(=O)C3(O)C=CCCC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B01 compound treatment -0.526 -0.48061 -0.7111 0.3 0.3921 0.5628 -0.15 -0.11355 -0.2264 -0.2163 -0.2314 3557968 ACon1_000023 CC(=CCc1c(O)c(CC=C(C)C)c2occ(c3ccc(O)cc3)c(=O)c2c1O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B02 compound treatment 2.0 2.0454 2.055 3.167 3.2591 2.325 2.125 2.1614 2.8151 4.1541 0.9915 3555955 ACon1_000024 OCC(=C)C(=O)O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](CC2=C)OC(=O)C(=C)CO)C1=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B03 compound treatment 0.167 0.21239 0.3142 0.1 0.1921 0.2758 0.0 0.036445 0.0727 0.3826 0.9016 3552206 ACon1_000025 C[C@@]1(CO)C(O)CC[C@@]2(C)[C@H](CCC3=CCOC3=O)C(=C)CC[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B04 compound treatment -0.429 -0.38361 -0.5676 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 -0.2583 -0.4499 3554785 ACon1_000026 COc1c2occ(COC(=O)C)c2c(C=O)c3c(C)cccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B05 compound treatment 0.125 0.17039 0.2521 0.2 0.2921 0.4193 0.188 0.22445 0.4475 0.646 0.9743 3557493 ACon1_000027 CC1(C)CCCC2(C3CCC4CC3(CC4(O)CO)CCC12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B06 compound treatment 0.152 0.19739 0.292 0.611 0.7031 1.0093 0.438 0.47445 0.946 1.2975 0.9177 3614336 ACon1_000028 CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O)[C@](C)(C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O)O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B07 compound treatment 0.458 0.50339 0.7448 0.176 0.2681 0.3849 0.125 0.16145 0.3219 0.838 0.9332 3557846 ACon1_000029 O[C@@H]1[C@@H](O)[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)O[C@@H]([C@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B08 compound treatment -0.381 -0.33561 -0.4966 -0.278 -0.1859 -0.2668 0.0 0.036445 0.0727 -0.3988 -0.7016 3557557 ACon1_000030 C/C(=C/CC\C(=C\CC\C(=C\CC/C(=C\CO)/CO)\C)\C)/CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B09 compound treatment -0.043 0.0023863 0.0035 -0.15 -0.057896 -0.0831 0.25 0.28645 0.5711 0.2838 0.4917 3554854 ACon1_000031 COc1cc(C)cc(C(=O)O)c1C2=C(O)C(=O)c3c(O)cccc3C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B10 compound treatment 0.0 0.045386 0.0672 0.15 0.2421 0.3475 0.25 0.28645 0.5711 0.5692 0.8471 3553850 ACon1_000032 CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C3COC(=O)[C@@]32O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B11 compound treatment 0.154 0.19939 0.295 0.619 0.7111 1.0208 0.765 0.80145 1.598 1.6823 0.8766 2060482 ACon1_000033 CC(C)c1cc2CCC3C(C)(C)CCC[C@]3(C(=O)O)c2c(O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B12 compound treatment -0.4 -0.35461 -0.5247 0.19 0.2821 0.4049 0.158 0.19445 0.3877 0.1547 0.2015 3559288 ACon1_000034 CC1OC(OC2C(O)C(O[C@H]3[C@H](C)O[C@@H](OC4C(O)C(O)COC4OC(=O)[C@@]56CCC(C)(C)CC6C7=CCC8[C@@]9(C)C[C@H](O)[C@H](OC%10OC(CO)C(O)C(O)C%10O)[C@@](C)(CO)C9[C@H](O)C[C@@]8(C)[C@]7(C)CC5)[C@H](O)[C@@H]3O)OCC2O[C@H]%11OC[C@](O)(CO)[C@H]%11O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B13 mock treatment 0.65 0.69539 1.0289 0.474 0.5661 0.8126 0.25 0.28645 0.5711 1.3929 0.974 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B14 mock treatment 1.524 1.5694 1.8587 1.684 1.7761 1.9247 1.8 1.8364 2.6552 3.7173 0.9862 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B15 compound treatment -0.44 -0.39461 -0.5839 -0.238 -0.1459 -0.2094 0.105 0.14145 0.282 -0.2952 -0.4332 3559345 ACon1_000035 CC(=CCc1cc(cc(O)c1O)c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B16 compound treatment 0.238 0.28339 0.4193 0.294 0.3861 0.5542 0.2 0.23645 0.4714 0.8343 0.9934 3554649 ACon1_000036 COC(=O)C(=C)[C@]1(O[C@]2(C)CC1=O)[C@H](C[C@@]3(C)OC(=O)/C(=C/C)/[C@]3(O)CC2)OC(=O)C(CO)CN4CCCC4C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B17 compound treatment -0.032 0.013386 0.0198 0.0 0.092104 0.1322 0.118 0.15445 0.3079 0.2656 0.791 3559460 ACon1_000037 CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B18 compound treatment 0.222 0.26739 0.3956 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.4851 0.8855 3557695 ACon1_000038 COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B19 compound treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.188 0.22445 0.4475 0.4224 0.8417 3558409 ACon1_000039 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(COC(=O)c4ccc(O)cc4)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B20 compound treatment 0.15 0.19539 0.2891 0.222 0.3141 0.4509 0.313 0.34945 0.6968 0.8295 0.9439 3557530 ACon1_000040 COC(=O)C(=C)[C@@H]1[C@@H](O)C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B21 compound treatment 0.125 0.17039 0.2521 0.2 0.2921 0.4193 0.118 0.15445 0.3079 0.5654 0.9781 3559391 ACon1_000041 COc1cc(cc(OC)c1O)C2C(CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)C(CO)Cc4cc(OC)c(O)c(O)c24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B22 compound treatment 0.45 0.49539 0.733 0.263 0.3551 0.5097 0.375 0.41145 0.8204 1.1911 0.9824 3557713 ACon1_000042 CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4(O)CC(OC(=O)C)C3=C2)C6=CC(=O)OC6)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B23 compound treatment 0.231 0.27639 0.4089 0.333 0.4251 0.6102 0.111 0.14745 0.294 0.7581 0.9582 3559546 ACon1_000043 CC12CCC=C(CO)C2CC3C(C1)OC(=O)C3=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 B24 compound treatment 0.098 0.14339 0.2121 0.048 0.1401 0.2011 0.105 0.14145 0.282 0.4014 0.9883 3557636 ACon1_000044 OC(=O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C01 compound treatment 6.143 6.1884 2.728 3.375 3.4671 2.3617 5.421 5.4574 3.5874 5.0097 0.9846 3558824 ACon1_000045 OCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C02 compound treatment 13.5 13.545 3.0446 14.938 15.03 2.9952 11.267 11.303 4.0151 5.8051 0.9903 3559748 ACon1_000046 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C03 compound treatment -0.273 -0.22761 -0.3368 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 -0.1533 -0.4178 831758 ACon1_000047 Oc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C04 compound treatment -0.125 -0.079614 -0.1178 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0503 0.2627 1054577 ACon1_000048 COc1cc(cc(OC)c1OC)c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C05 compound treatment 0.318 0.36339 0.5376 -0.056 0.036104 0.0518 0.133 0.16945 0.3379 0.5354 0.8404 3558524 ACon1_000049 COc1c(O)c2c(=O)c(O)c(oc2c(OC)c1OC)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C06 compound treatment -0.182 -0.13661 -0.2021 0.059 0.1511 0.2169 0.056 0.092445 0.1843 0.115 0.3293 3559371 ACon1_000050 COC(=O)C1=CO[C@@H](OC2OC(O)C(O)C(O)C2CO)[C@H]3[C@@H]1C=CC43OC(=O)C(=C4)[C@H](C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C07 compound treatment -0.75 -0.70461 -1.0425 -0.437 -0.3449 -0.4951 -0.267 -0.23055 -0.4597 -1.1531 -0.9282 3559455 ACon1_000051 COc1cc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C08 compound treatment 0.273 0.31839 0.4711 -0.211 -0.1189 -0.1707 -0.235 -0.19855 -0.3959 -0.0551 -0.0863 3559354 ACon1_000052 CC(CCC1(C)C(C)CCC2(C)C1CC(=O)C=C2C)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C09 compound treatment 0.591 0.63639 0.9416 0.667 0.7591 1.0897 0.5 0.53645 1.0696 1.7903 0.998 3553479 ACon1_000053 CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C10 compound treatment -0.12 -0.074614 -0.1104 -0.13 -0.037896 -0.0544 -0.15 -0.11355 -0.2264 -0.2259 -0.8765 3553171 ACon1_000054 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)[C@H]([C@H](O)C(C)(C)C5CC[C@]43C)C(=O)O)C12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C11 mock treatment 0.538 0.58339 0.8632 0.0 0.092104 0.1322 -0.056 -0.019555 -0.039 0.5522 0.6317 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C12 mock treatment 0.282 0.32739 0.4844 -0.056 0.036104 0.0518 -0.05 -0.013555 -0.027 0.294 0.6025 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C13 compound treatment 3.043 3.0884 2.337 1.5 1.5921 1.8461 1.833 1.8694 2.6729 3.9583 0.9891 1016235 ACon1_000055 O=c1cc(oc2ccccc12)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C14 compound treatment 0.095 0.14039 0.2077 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.3153 0.9818 3553953 ACon1_000056 CC12CC3(CC2C1CC34)CC(O)C5C(CO)(CO)CC(=O)CC45C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C15 mock treatment 0.417 0.46239 0.6841 0.056 0.1481 0.2126 -0.062 -0.025555 -0.051 0.4883 0.6799 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C16 mock treatment -0.273 -0.22761 -0.3368 -0.278 -0.1859 -0.2668 -0.133 -0.096555 -0.1925 -0.4596 -0.9762 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C17 compound treatment 0.182 0.22739 0.3364 0.412 0.5041 0.7236 0.333 0.36945 0.7366 1.0373 0.9552 1134 ACon1_000057 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C18 compound treatment -0.273 -0.22761 -0.3368 0.176 0.2681 0.3849 0.235 0.27145 0.5412 0.3402 0.4569 3557809 ACon1_000058 COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C19 compound treatment -0.045 3.8632E-4 6.0E-4 0.059 0.1511 0.2169 0.063 0.099445 0.1983 0.24 0.8168 3559685 ACon1_000059 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc2ccc(O)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C20 compound treatment 0.174 0.21939 0.3246 0.211 0.3031 0.4351 0.188 0.22445 0.4475 0.697 0.9907 3559829 ACon1_000060 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C21 compound treatment -0.435 -0.38961 -0.5765 -0.235 -0.1429 -0.2051 0.125 0.16145 0.3219 -0.2654 -0.3839 297849 ACon1_000061 COc1ccc2c(c1)[nH]c3c(C)nccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C22 compound treatment 1.222 1.2674 1.6953 0.783 0.8751 1.2562 0.667 0.70345 1.4026 2.5138 0.9922 3559835 ACon1_000062 COc1cc2ccc(=O)oc2c(CC=C(C)C)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C23 compound treatment -1.16 -1.1146 -1.6491 -0.6 -0.5079 -0.7291 -0.5 -0.46355 -0.9243 -1.9067 -0.941 3559675 ACon1_000063 Oc1ccc(cc1)[C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2[C@H]4[C@@H](Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 C24 compound treatment 16.97 17.015 3.1171 14.444 14.536 2.985 13.0 13.036 4.083 5.8804 0.9898 3557563 ACon1_000064 CC(=CC(O)C/C(=C/COc1ccc2ccc(=O)oc2c1)/C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D01 compound treatment -1.69 -1.6446 -2.4333 -1.222 -1.1299 -1.6219 -1.059 -1.0226 -2.0389 -3.5184 -0.987 4614 ACon1_000065 CCCCCCC/C=C\[C@H](O)C#CC#C[C@@H](O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D02 compound treatment 1.407 1.4524 1.7998 1.188 1.2801 1.6859 1.133 1.1694 2.1922 3.2781 0.9935 3559481 ACon1_000066 C/C/1=C\[C@H]2OC(=O)C(=C)C2[C@@H](C\C(=C\CC1)\C)OC(=O)\C(=C\CO)\CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D03 compound treatment 0.2 0.24539 0.3631 0.368 0.4601 0.6605 0.0 0.036445 0.0727 0.6329 0.8359 3558310 ACon1_000067 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D04 compound treatment -0.36 -0.31461 -0.4655 0.059 0.1511 0.2169 0.0 0.036445 0.0727 -0.1016 -0.1958 3559638 ACon1_000068 CC(=CCc1c(O)cc2OC(CC(=O)c2c1O)c3ccc(O)cc3)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D05 compound treatment 0.44 0.48539 0.7182 -0.027 0.065104 0.0935 0.118 0.15445 0.3079 0.6464 0.8214 3555862 ACon1_000069 OC(=O)CCCCCCC/C=C/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D06 compound treatment 0.115 0.16039 0.2373 -0.095 -0.0028959 -0.0042 -0.368 -0.33155 -0.6611 -0.2471 -0.3518 3559157 ACon1_000070 COc1c(CO)c(O)cc2C(=O)c3ccccc3C(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D07 compound treatment 1.0 1.0454 1.5467 1.118 1.2101 1.6441 0.824 0.86045 1.7156 2.8328 0.9991 3557565 ACon1_000071 CC(=CCC/C(=C/COc1ccc2ccc(=O)oc2c1)/C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D08 compound treatment -0.103 -0.057614 -0.0852 0.05 0.1421 0.204 0.053 0.089445 0.1783 0.1715 0.6039 3554888 ACon1_000072 COc1cc(ccc1O)c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]6OCC(O)(CO)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D09 compound treatment -0.187 -0.14161 -0.2095 -0.095 -0.0028959 -0.0042 0.25 0.28645 0.5711 0.2064 0.3392 3558155 ACon1_000073 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(oc3c2)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D10 compound treatment 0.536 0.58139 0.8602 0.571 0.6631 0.9519 0.389 0.42545 0.8483 1.536 0.9986 3614338 ACon1_000074 CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N2CCCC2C(=O)Nc3c(O)cccc3C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D11 mock treatment 0.69 0.73539 1.088 0.143 0.2351 0.3375 0.0 0.036445 0.0727 0.865 0.7578 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D12 mock treatment 0.395 0.44039 0.6516 0.0 0.092104 0.1322 0.15 0.18645 0.3718 0.6672 0.8758 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D13 compound treatment -0.444 -0.39861 -0.5898 -0.333 -0.2409 -0.3458 -0.278 -0.24155 -0.4816 -0.8182 -0.9784 1251 ACon1_000075 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D14 compound treatment 0.538 0.58339 0.8632 0.25 0.3421 0.4911 0.2 0.23645 0.4714 1.0541 0.9588 3554269 ACon1_000076 CCCCCC(O)CC(O)CC(=O)OC(CC(O)CCCCC)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D15 mock treatment 0.4 0.44539 0.659 0.111 0.2031 0.2915 0.188 0.22445 0.4475 0.8072 0.9516 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D16 mock treatment 0.0 0.045386 0.0672 0.588 0.6801 0.9763 0.625 0.66145 1.3189 1.3639 0.8305 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D17 compound treatment -0.08 -0.034614 -0.0512 -0.136 -0.043896 -0.063 0.125 0.16145 0.3219 0.1199 0.3612 3559890 ACon1_000077 COc1c(O)cc2occ(c3ccccc3O)c(=O)c2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D18 compound treatment 0.0 0.045386 0.0672 -0.217 -0.1249 -0.1793 -0.095 -0.058555 -0.1168 -0.1321 -0.5893 3557697 ACon1_000078 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D19 compound treatment 0.818 0.86339 1.2774 0.316 0.4081 0.5858 2.176 2.2124 2.8375 2.714 0.8571 3557614 ACon1_000079 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D20 compound treatment 0.379 0.42439 0.6279 0.333 0.4251 0.6102 0.368 0.40445 0.8064 1.1804 0.9917 3554651 ACon1_000080 COC(=O)C(=C)[C@H]1[C@H](O)C2C(=C)C(=O)OC[C@]2(C[C@@H]1OC(=O)C(=C)CO)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D21 compound treatment 0.1 0.14539 0.2151 0.227 0.3191 0.4581 0.053 0.089445 0.1783 0.4916 0.9162 3558580 ACon1_000081 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D22 compound treatment 0.051 0.096386 0.1426 0.36 0.4521 0.649 0.05 0.086445 0.1724 0.5565 0.8107 3557892 ACon1_000082 CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)C)[C@H]3C[C@H](OC(=O)C)[C@](O)(COC(=O)C)[C@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D23 compound treatment -0.176 -0.13061 -0.1932 0.273 0.3651 0.5241 0.368 0.40445 0.8064 0.6566 0.6693 3559584 ACon1_000083 CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(CC3=CC[C@H]12)C(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 D24 compound treatment -0.375 -0.32961 -0.4877 -0.278 -0.1859 -0.2668 -0.235 -0.19855 -0.3959 -0.6642 -0.9732 3554996 ACon1_000084 COC1CC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(CC[C@H](C5=CC(=O)OC5)[C@@]6(C)CCC34)C6=O)C2)OC(C)C1OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E01 mock treatment 0.35 0.39539 0.585 -0.474 -0.3819 -0.5482 -0.294 -0.25755 -0.5135 -0.2752 -0.2891 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E02 mock treatment 0.278 0.32339 0.4785 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.3456 0.7108 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E03 compound treatment 0.05 0.095386 0.1411 -0.125 -0.032896 -0.0472 -0.125 -0.088555 -0.1766 -0.0477 -0.2067 451 ACon1_000085 Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E04 compound treatment 0.2 0.24539 0.3631 0.375 0.4671 0.6705 0.2 0.23645 0.4714 0.8689 0.9693 687 ACon1_000086 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E05 compound treatment 0.5 0.54539 0.8069 0.222 0.3141 0.4509 -0.062 -0.025555 -0.051 0.6968 0.7527 1225 ACon1_000087 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E06 compound treatment -0.5 -0.45461 -0.6726 -0.412 -0.3199 -0.4592 -0.444 -0.40755 -0.8126 -1.1226 -0.9758 3557593 ACon1_000088 C/C(=C/CO)/CC[C@@H]1[C@@](C)(O)CCC2C(C)(C)CCC[C@@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E07 compound treatment -0.842 -0.79661 -1.1786 -0.687 -0.5949 -0.8539 -0.8 -0.76355 -1.5225 -2.0525 -0.9745 3559517 ACon1_000089 C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@]1(CCc3ccoc3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E08 compound treatment 0.053 0.098386 0.1456 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.2795 0.9806 3557755 ACon1_000090 COc1cc(CCCO)cc2C(CO)C(Oc21)c3ccc(O[C@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)c(OC)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E09 mock treatment 0.15 0.19539 0.2891 0.111 0.2031 0.2915 0.133 0.16945 0.3379 0.5303 0.9973 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E10 mock treatment 0.05 0.095386 0.1411 0.111 0.2031 0.2915 0.125 0.16145 0.3219 0.4357 0.954 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E11 compound treatment -0.182 -0.13661 -0.2021 0.0 0.092104 0.1322 0.111 0.14745 0.294 0.1294 0.34 3559616 ACon1_000091 CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E12 compound treatment 0.125 0.17039 0.2521 0.095 0.1871 0.2686 0.091 0.12745 0.2541 0.4473 0.9996 3557829 ACon1_000092 CC(C)(O)[C@@H]1CC[C@@]2(C)C[C@@H](O)CC(=C)C2C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E13 compound treatment 0.211 0.25639 0.3793 0.111 0.2031 0.2915 0.267 0.30345 0.605 0.7367 0.955 1052342 ACon1_000093 Oc1ccc2c(=O)cc(oc2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E14 compound treatment 0.167 0.21239 0.3142 0.316 0.4081 0.5858 0.067 0.10345 0.2063 0.6387 0.9177 3555904 ACon1_000094 OC[C@H]1O[C@@H](Oc2cc(O)cc3OC(O)(Cc4ccc(O)cc4)C(=O)c32)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E15 compound treatment -0.083 -0.037614 -0.0557 0.0 0.092104 0.1322 -0.071 -0.034555 -0.0689 0.0044 0.0278 3554527 ACon1_000095 COC(=O)[C@@]1(O)C=CC[C@@H]2[C@@]3(C)C[C@H](OC(=O)[C@H]3CC[C@]21C)c4ccoc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E16 compound treatment 0.2 0.24539 0.3631 0.294 0.3861 0.5542 0.067 0.10345 0.2063 0.6487 0.9348 3558041 ACon1_000096 O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E17 mock treatment 0.762 0.80739 1.1946 0.294 0.3861 0.5542 0.0 0.036445 0.0727 1.0516 0.7974 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E18 mock treatment 0.474 0.51939 0.7685 -0.067 0.025104 0.036 -0.067 -0.030555 -0.0609 0.4293 0.5563 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E19 compound treatment 0.6 0.64539 0.9549 0.313 0.4051 0.5815 0.188 0.22445 0.4475 1.1454 0.9511 976 ACon1_000097 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E20 compound treatment 0.211 0.25639 0.3793 0.158 0.2501 0.359 0.0 0.036445 0.0727 0.4682 0.888 3554687 ACon1_000098 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1C=CC43OC(=O)C(=C4)[C@H](C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E21 compound treatment -0.1 -0.054614 -0.0808 0.222 0.3141 0.4509 0.143 0.17945 0.3578 0.4202 0.723 3553328 ACon1_000099 CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@]3(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E22 compound treatment 0.1 0.14539 0.2151 0.105 0.1971 0.2829 0.063 0.099445 0.1983 0.402 0.9878 3559845 ACon1_000100 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E23 compound treatment 0.182 0.22739 0.3364 0.211 0.3031 0.4351 0.056 0.092445 0.1843 0.5519 0.9514 1013994 ACon1_000101 Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 E24 compound treatment 0.345 0.39039 0.5776 0.143 0.2351 0.3375 0.348 0.38445 0.7665 0.9709 0.9543 3554732 ACon1_000102 COC(=O)c1cccc2nc3c(cccc3nc12)C(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F01 mock treatment 0.5 0.54539 0.8069 -0.263 -0.1709 -0.2453 0.056 0.092445 0.1843 0.4307 0.4989 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F02 mock treatment 0.95 0.99539 1.4727 0.368 0.4601 0.6605 0.333 0.36945 0.7366 1.6569 0.9339 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F03 compound treatment -0.083 -0.037614 -0.0557 -0.238 -0.1459 -0.2094 -0.167 -0.13055 -0.2603 -0.3033 -0.8956 3557765 ACon1_000103 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4cc(O)c(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F04 compound treatment 0.565 0.61039 0.9031 0.389 0.4811 0.6906 0.214 0.25045 0.4994 1.2084 0.9732 3559590 ACon1_000104 CC1=CC(=O)C2=C(C)CCC3[C@H](OC(=O)C3=C)[C@@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F05 compound treatment -0.065 -0.019614 -0.029 -0.091 0.0011041 0.0016 0.0 0.036445 0.0727 0.0261 0.3337 3557685 ACon1_000105 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F06 compound treatment 0.25 0.29539 0.437 0.0 0.092104 0.1322 0.188 0.22445 0.4475 0.587 0.9182 3554203 ACon1_000106 CCc1c(O)cc(OC)c2C(=O)C[C@@H](C)Oc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F07 compound treatment 0.304 0.34939 0.5169 0.353 0.4451 0.6389 0.2 0.23645 0.4714 0.9395 0.9916 3558903 ACon1_000107 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)C2[C@@H]1O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F08 compound treatment 0.333 0.37839 0.5598 0.235 0.3271 0.4695 0.313 0.34945 0.6968 0.9966 0.9871 3557773 ACon1_000108 COc1cc(/C=C/CO)cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F09 mock treatment 0.44 0.48539 0.7182 0.25 0.3421 0.4911 0.294 0.33045 0.6589 1.0786 0.9883 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F10 mock treatment 0.238 0.28339 0.4193 0.263 0.3551 0.5097 0.25 0.28645 0.5711 0.8661 0.9923 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F11 compound treatment 0.125 0.17039 0.2521 0.25 0.3421 0.4911 0.056 0.092445 0.1843 0.5355 0.9201 3559308 ACon1_000109 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](OC(=O)C)[C@@H](O)[C@H]4O)c(oc3c2)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F12 compound treatment -0.625 -0.57961 -0.8576 0.0 0.092104 0.1322 -0.158 -0.12155 -0.2424 -0.5587 -0.6202 1216977 ACon1_000110 CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F13 compound treatment 0.4 0.44539 0.659 0.333 0.4251 0.6102 0.333 0.36945 0.7366 1.1581 0.997 3559144 ACon1_000111 CC1CCC2(CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F14 compound treatment 0.7 0.74539 1.1028 0.474 0.5661 0.8126 0.6 0.63645 1.269 1.8386 0.9846 3552034 ACon1_000112 C/C=C(\C)/C(=O)OC(\C=C\C(O)C(C)O)C1OC(=O)C=C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F15 compound treatment 0.048 0.093386 0.1382 -0.111 -0.018896 -0.0271 -0.125 -0.088555 -0.1766 -0.0378 -0.1675 3552812 ACon1_000113 C[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F16 compound treatment 0.16 0.20539 0.3039 0.278 0.3701 0.5313 0.214 0.25045 0.4994 0.7705 0.9754 3557622 ACon1_000114 COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F17 mock treatment 0.04 0.085386 0.1263 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1912 0.9718 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F18 mock treatment 0.364 0.40939 0.6057 0.063 0.1551 0.2226 0.2 0.23645 0.4714 0.7504 0.939 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F19 compound treatment 0.783 0.82839 1.2256 0.313 0.4051 0.5815 0.067 0.10345 0.2063 1.1624 0.8471 3552693 ACon1_000115 C[C@@H]1CC[C@@]2(CC[C@]3(C)C4=CCC5C(C)(C)[C@H](CC[C@]5(C)C4CC[C@@]3(C)[C@@H]2[C@H]1C)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F20 compound treatment 0.333 0.37839 0.5598 0.471 0.5631 0.8083 0.25 0.28645 0.5711 1.1197 0.9847 3554774 ACon1_000116 COc1c(OC/C=C(\C)/CC2OC(=O)C(=C2)C)ccc3ccc(=O)oc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F21 compound treatment 0.391 0.43639 0.6457 0.1 0.1921 0.2758 0.25 0.28645 0.5711 0.8617 0.9521 3559078 ACon1_000117 CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CCC7(CCC65C)C(=O)OC8OC(CO)C(O)C(O)C8O)C3(C)C)OC(C2O)C(=O)O)C(OC9OC(CO)C(O)C(O)C9O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F22 compound treatment 0.136 0.18139 0.2684 0.263 0.3551 0.5097 0.235 0.27145 0.5412 0.7617 0.9637 3557936 ACon1_000118 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)c(c4c(oc5cc(O)cc(O)c5c4=O)c6ccc(O)cc6)c3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F23 compound treatment -0.28 -0.23461 -0.3471 -0.1 -0.0078959 -0.0113 -0.211 -0.17455 -0.348 -0.4079 -0.8296 3553532 ACon1_000119 CC(C)C(=O)OC1c2c(C)coc2C(=O)C3[C@@H](O)CC[C@H](C)[C@@]13C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 F24 compound treatment -0.025 0.020386 0.0302 0.19 0.2821 0.4049 0.0 0.036445 0.0727 0.2932 0.7107 3614339 ACon1_000120 O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1OC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G01 compound treatment -0.087 -0.041614 -0.0616 -0.303 -0.2109 -0.3027 0.222 0.25845 0.5153 0.0872 0.1451 3559490 ACon1_000121 CC1(C)CCC[C@@]2(C)[C@H](CC/C(=C/CO)/CO)C(=CCC12)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G02 compound treatment 0.81 0.85539 1.2656 0.412 0.5041 0.7236 0.313 0.34945 0.6968 1.5507 0.9597 3060043 ACon1_000122 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G03 mock treatment 0.125 0.17039 0.2521 0.056 0.1481 0.2126 0.188 0.22445 0.4475 0.5267 0.9474 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G04 mock treatment 0.045 0.090386 0.1337 -0.056 0.036104 0.0518 0.214 0.25045 0.4994 0.3954 0.7611 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G05 compound treatment -0.261 -0.21561 -0.319 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.08 0.1583 3559421 ACon1_000123 C[C@H](C[C@@H]1CC=CC(=O)O1)OC(=O)CCc2ccc(O)c(O)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G06 compound treatment 0.045 0.090386 0.1337 0.235 0.3271 0.4695 0.0 0.036445 0.0727 0.3903 0.7906 3559357 ACon1_000124 COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G07 compound treatment -0.043 0.0023863 0.0035 -0.059 0.033104 0.0475 -0.187 -0.15055 -0.3002 -0.1438 -0.4732 3559500 ACon1_000125 C[C@@]1(CCC2C(=C1)CCC3[C@@](C)(CCCC23C)C(=O)O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G08 compound treatment 0.091 0.13639 0.2018 -0.04 0.052104 0.0748 0.125 0.16145 0.3219 0.3455 0.8924 3553967 ACon1_000126 CC1CC(=O)c2c(O)c3c(O)cc(O)c(c4c(O)cc(O)c5c(O)c6C(=O)CC(C)Oc6cc45)c3cc2O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G09 compound treatment 0.48 0.52539 0.7773 -0.412 -0.3199 -0.4592 0.188 0.22445 0.4475 0.4421 0.4387 3559571 ACon1_000127 COC(=O)/C=C(/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)\COC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G10 compound treatment 0.148 0.19339 0.2861 0.227 0.3191 0.4581 0.05 0.086445 0.1724 0.5292 0.9334 3557671 ACon1_000128 OCCC(=O)c1ccc(O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G11 compound treatment -0.609 -0.56361 -0.8339 -0.143 -0.050896 -0.0731 -0.176 -0.13955 -0.2783 -0.6843 -0.7757 3559625 ACon1_000129 COC(=O)C1(C)CCCC(=C)C1CC/C(=C/CCc2ccoc2)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G12 compound treatment -0.206 -0.16061 -0.2376 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.0731 0.1908 3554892 ACon1_000130 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G13 compound treatment 0.04 0.085386 0.1263 -0.206 -0.1139 -0.1635 0.143 0.17945 0.3578 0.1851 0.448 3552088 ACon1_000131 C/C=C/C=C/C(=O)NCCc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G14 compound treatment -0.409 -0.36361 -0.538 -0.235 -0.1429 -0.2051 -0.312 -0.27555 -0.5494 -0.7462 -0.9377 3554659 ACon1_000132 COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G15 compound treatment 0.348 0.39339 0.582 0.158 0.2501 0.359 -0.067 -0.030555 -0.0609 0.5081 0.7401 3559582 ACon1_000133 CC1=CC[C@H](O)[C@@]2(C)C[C@@H](O)[C@@H]3[C@@H](OC(=O)C3=C)[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G16 compound treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 0.031 0.3031 3552120 ACon1_000134 C[C@@]1(C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)OC(=O)/C=C/c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G17 compound treatment 0.542 0.58739 0.8691 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.5429 0.6161 926 ACon1_000135 Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G18 compound treatment 0.087 0.13239 0.1959 0.294 0.3861 0.5542 0.095 0.13145 0.2621 0.5844 0.908 3559321 ACon1_000136 CC(=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3CC[C@]4(C)C3[C@H](O)CC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)C6CC[C@]54C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G19 mock treatment -0.136 -0.090614 -0.1341 0.176 0.2681 0.3849 -0.067 -0.030555 -0.0609 0.1096 0.266 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G20 mock treatment 0.348 0.39339 0.582 -0.095 -0.0028959 -0.0042 0.063 0.099445 0.1983 0.4481 0.7288 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G21 compound treatment 0.5 0.54539 0.8069 0.063 0.1551 0.2226 0.118 0.15445 0.3079 0.7722 0.8658 3559673 ACon1_000137 CC(=O)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](OC3OC(CO)C(O)C(O)C3O)[C@@H]21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G22 compound treatment 0.0 0.045386 0.0672 0.095 0.1871 0.2686 0.053 0.089445 0.1783 0.2968 0.9013 3557624 ACon1_000138 COc1ccc(/C=C/C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G23 compound treatment 0.125 0.17039 0.2521 0.048 0.1401 0.2011 0.278 0.31445 0.627 0.6236 0.8845 895 ACon1_000139 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 G24 compound treatment 0.273 0.31839 0.4711 0.263 0.3551 0.5097 0.2 0.23645 0.4714 0.8385 0.9993 3551965 ACon1_000140 C/C(=C\CC[C@](C)(O)C=C)/C(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@]13O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H01 compound treatment -0.32 -0.27461 -0.4063 0.167 0.2591 0.3719 0.316 0.35245 0.7027 0.3859 0.4322 3559838 ACon1_000141 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@]3(C)CO)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H02 compound treatment 0.731 0.77639 1.1487 0.375 0.4671 0.6705 0.533 0.56945 1.1354 1.7059 0.9754 3559607 ACon1_000142 COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H03 mock treatment -0.121 -0.075614 -0.1119 0.227 0.3191 0.4581 0.059 0.095445 0.1903 0.3097 0.6092 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H04 mock treatment 0.179 0.22439 0.332 -0.056 0.036104 0.0518 0.125 0.16145 0.3219 0.4074 0.8756 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H05 compound treatment -0.783 -0.73761 -1.0913 -0.053 0.039104 0.0561 -0.125 -0.088555 -0.1766 -0.6996 -0.632 1322 ACon1_000143 COc1cc2ccc(=O)oc2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H06 compound treatment -0.094 -0.048614 -0.0719 -0.31 -0.2179 -0.3128 -0.269 -0.23255 -0.4637 -0.4898 -0.8686 3559370 ACon1_000144 COc1cc2oc(=O)ccc2cc1CC(O)C(C)(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H07 compound treatment 0.417 0.46239 0.6841 0.476 0.5681 0.8155 0.444 0.48045 0.958 1.4189 0.9908 3558770 ACon1_000145 Oc1cc(cc(O)c1O)C(=O)OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]2OC(=O)c6cc(O)c(O)c(O)c6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H08 compound treatment 0.357 0.40239 0.5954 0.15 0.2421 0.3475 0.091 0.12745 0.2541 0.6911 0.9406 3557705 ACon1_000146 O=C(/C=C/CCc1ccc2OCOc2c1)N3CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H09 compound treatment 0.258 0.30339 0.4489 -0.082 0.010104 0.0145 0.211 0.24745 0.4934 0.5524 0.8279 3553890 ACon1_000147 CC1(O)CC(=O)c2c(C1)ccc3C(=O)c4c(O)cccc4C(=O)c32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H10 compound treatment -0.14 -0.094614 -0.14 -0.16 -0.067896 -0.0975 -0.278 -0.24155 -0.4816 -0.4152 -0.8125 3554182 ACon1_000148 CCC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H11 compound treatment 0.433 0.47839 0.7078 0.182 0.2741 0.3935 0.2 0.23645 0.4714 0.908 0.969 3557869 ACon1_000149 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H12 compound treatment -0.564 -0.51861 -0.7673 -0.375 -0.2829 -0.4061 -0.333 -0.29655 -0.5913 -1.0189 -0.97 3555354 ACon1_000150 COc1oc2cccc(C)c2c(=O)c1C(C)(C)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H13 compound treatment 0.28 0.32539 0.4814 0.05 0.1421 0.204 0.278 0.31445 0.627 0.7577 0.9281 3553324 ACon1_000151 CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(=O)C2(O)C=CCCC2=O)O[C@H]1Oc3ccccc3COC(=O)C4(O)C=CCCC4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H14 compound treatment -0.3 -0.25461 -0.3767 0.0 0.092104 0.1322 -0.25 -0.21355 -0.4258 -0.387 -0.663 3557583 ACon1_000152 CC1CCC2=C(CCCC2(C)C(=O)O)C1(C)CCc3ccoc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H15 compound treatment 0.132 0.17739 0.2625 0.333 0.4251 0.6102 0.211 0.24745 0.4934 0.7887 0.9532 3558739 ACon1_000153 COc1cc(OC)c2ccc(=O)oc2c1CC(O)C(C)(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H16 compound treatment 0.357 0.40239 0.5954 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.6004 0.8508 3557708 ACon1_000154 C[C@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)C4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@@H](O)[C@@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H17 compound treatment 0.36 0.40539 0.5998 -0.043 0.049104 0.0705 0.0 0.036445 0.0727 0.4289 0.7052 3557703 ACon1_000155 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H18 compound treatment 0.071 0.11639 0.1722 -0.037 0.055104 0.0791 -0.04 -0.0035547 -0.0071 0.141 0.7435 3557644 ACon1_000156 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@H](O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@@]78OC[C@@]9(CCC(C)(C)CC98)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11OC[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H19 mock treatment 0.52 0.56539 0.8365 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.7397 0.8054 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H20 mock treatment 0.483 0.52839 0.7818 0.05 0.1421 0.204 0.273 0.30945 0.617 0.9254 0.9102 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H21 compound treatment 0.412 0.45739 0.6767 0.719 0.8111 1.1643 -0.043 -0.0065547 -0.0131 1.0554 0.7836 3559541 ACon1_000157 C[C@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]2C(=C)[C@H](O)C[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H22 compound treatment -0.174 -0.12861 -0.1903 0.0 0.092104 0.1322 0.048 0.084445 0.1684 0.0637 0.2223 3557933 ACon1_000158 C/C=C(/C)\C(=O)OC1C(OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H23 compound treatment 0.0 0.045386 0.0672 -0.04 0.052104 0.0748 0.15 0.18645 0.3718 0.2966 0.7701 3555130 ACon1_000159 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 H24 compound treatment -0.269 -0.22361 -0.3308 -0.19 -0.097896 -0.1405 -0.176 -0.13955 -0.2783 -0.4328 -0.9521 3557750 ACon1_000160 O[C@@H]1C=C(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I01 compound treatment 0.611 0.65639 0.9712 0.684 0.7761 1.1141 0.625 0.66145 1.3189 1.9653 0.9922 3559527 ACon1_000161 CC1=CC[C@@H]2[C@H]1[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](CC2=C)OC(=O)/C(=C/CO)/CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I02 compound treatment -0.278 -0.23261 -0.3442 -0.158 -0.065896 -0.0946 -0.067 -0.030555 -0.0609 -0.2885 -0.7967 2120761 ACon1_000162 COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I03 compound treatment 1.733 1.7784 1.9524 1.8 1.8921 1.9694 1.529 1.5654 2.4938 3.7041 0.9932 3559509 ACon1_000163 COC(=O)CCC(=O)OC[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)CC3(CCC12)C=C4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I04 compound treatment -0.238 -0.19261 -0.285 0.222 0.3141 0.4509 0.25 0.28645 0.5711 0.4255 0.5445 3557562 ACon1_000164 C/C(=C\COc1ccc2ccc(=O)oc2c1)/CC3OC(=O)C(=C3)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I05 mock treatment 0.238 0.28339 0.4193 0.353 0.4451 0.6389 0.059 0.095445 0.1903 0.7208 0.9153 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I06 mock treatment 0.091 0.13639 0.2018 0.063 0.1551 0.2226 0.063 0.099445 0.1983 0.3595 0.9987 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I07 compound treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.3437 0.9152 3552640 ACon1_000165 C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]3(C)[C@H]1CCC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I08 compound treatment 0.0 0.045386 0.0672 0.105 0.1971 0.2829 0.133 0.16945 0.3379 0.3972 0.891 3557649 ACon1_000166 COc1c(O)c2c(=O)cc(oc2cc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I09 compound treatment 0.105 0.15039 0.2225 -0.278 -0.1859 -0.2668 -0.357 -0.32055 -0.6392 -0.3946 -0.5424 1036721 ACon1_000167 Oc1c(oc2ccccc2c1=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I10 compound treatment 0.368 0.41339 0.6116 0.222 0.3141 0.4509 0.2 0.23645 0.4714 0.8856 0.9904 3555603 ACon1_000168 O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(=O)c(coc3c2)c4ccc(O)cc4)O[C@@H]([C@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I11 compound treatment -0.455 -0.40961 -0.606 -0.45 -0.3579 -0.5137 -0.389 -0.35255 -0.703 -1.0524 -0.992 3553943 ACon1_000169 CC1=CCC[C@@H]2[C@@](C)(CCc3ccoc3)[C@@H](CC[C@]21C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I12 compound treatment -0.062 -0.016614 -0.0246 -0.3 -0.2079 -0.2984 -0.2 -0.16355 -0.3261 -0.3748 -0.8465 3554710 ACon1_000170 COC(=O)c1cc(O)cc(OC)c1Oc2cc(C)cc(O)c2C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I13 compound treatment 0.263 0.30839 0.4563 0.316 0.4081 0.5858 0.438 0.47445 0.946 1.1478 0.9544 3559593 ACon1_000171 COc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I14 compound treatment 0.167 0.21239 0.3142 0.333 0.4251 0.6102 0.2 0.23645 0.4714 0.8059 0.9679 3553879 ACon1_000172 CC1(C)O[C@H]2CC(=O)OC[C@]23C4CC[C@@]5(C)[C@@H](OC(=O)[C@H]6O[C@]65[C@]4(C)C(=O)C(=C13)O)c7ccoc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I15 compound treatment -0.107 -0.061614 -0.0912 0.05 0.1421 0.204 -0.111 -0.074555 -0.1487 -0.0207 -0.0771 1032910 ACon1_000173 COc1ccc2OC(CC(=O)c2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I16 compound treatment 0.0 0.045386 0.0672 0.188 0.2801 0.4021 0.063 0.099445 0.1983 0.3854 0.8502 1362 ACon1_000174 COc1c2occc2cc3ccc(=O)oc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I17 compound treatment 0.095 0.14039 0.2077 0.313 0.4051 0.5815 0.2 0.23645 0.4714 0.7278 0.9369 1568908 ACon1_000175 COc1cccc2oc(cc(=O)c12)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I18 compound treatment 0.234 0.27939 0.4134 1.056 1.1481 1.605 1.0 1.0364 2.0666 2.3584 0.8903 1498810 ACon1_000176 CC(=CCOc1c2ccoc2cc3oc(=O)ccc13)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I19 compound treatment -0.05 -0.0046137 -0.0068 -0.125 -0.032896 -0.0472 -0.067 -0.030555 -0.0609 -0.0664 -0.8578 1913676 ACon1_000177 COc1ccc(cc1)C(=O)/C=C/c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I20 compound treatment 0.45 0.49539 0.733 0.167 0.2591 0.3719 0.2 0.23645 0.4714 0.9101 0.9605 3559840 ACon1_000178 COc1cc2oc(=O)ccc2c(OC)c1CC(O)C(=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I21 mock treatment 0.211 0.25639 0.3793 0.111 0.2031 0.2915 0.133 0.16945 0.3379 0.5824 0.9944 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I22 mock treatment 0.05 0.095386 0.1411 0.056 0.1481 0.2126 -0.067 -0.030555 -0.0609 0.1691 0.6444 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I23 compound treatment 0.227 0.27239 0.403 0.263 0.3551 0.5097 0.25 0.28645 0.5711 0.8567 0.9903 1539 ACon1_000179 C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 I24 compound treatment -0.061 -0.015614 -0.0231 -0.05 0.042104 0.0604 -0.05 -0.013555 -0.027 0.006 0.0849 3559836 ACon1_000180 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@]3(C)CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J01 compound treatment 0.0 0.045386 0.0672 0.222 0.3141 0.4509 -0.235 -0.19855 -0.3959 0.0705 0.1168 3557805 ACon1_000181 CC1=CC(CC2(C)OC2COc3c4occc4cc5ccc(=O)oc35)OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J02 compound treatment 0.381 0.42639 0.6309 0.368 0.4601 0.6605 0.375 0.41145 0.8204 1.2192 0.9931 3559624 ACon1_000182 COc1ccc(cc1)C2CC(=O)Oc3cc(O)cc(O)c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J03 compound treatment -0.043 0.0023863 0.0035 -0.15 -0.057896 -0.0831 -0.176 -0.13955 -0.2783 -0.2066 -0.7114 3559225 ACon1_000183 CC(=O)OCC(=C)[C@@H]1Cc2cc(ccc2O1)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J04 compound treatment 0.727 0.77239 1.1428 0.333 0.4251 0.6102 0.2 0.23645 0.4714 1.2843 0.9316 2060480 ACon1_000184 Oc1ccc(cc1)C2CC(=O)c3ccccc3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J05 mock treatment -0.042 0.0033863 0.005 0.0 0.092104 0.1322 0.059 0.095445 0.1903 0.1891 0.8159 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J06 mock treatment 0.333 0.37839 0.5598 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.7504 0.9776 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J07 compound treatment 0.043 0.088386 0.1308 0.313 0.4051 0.5815 0.214 0.25045 0.4994 0.6995 0.8997 3559346 ACon1_000185 C[C@H]1[C@H]2[C@H](CC3C4C[C@H](OC5OC(C)C(O)C(O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5O)C7C[C@@H](O)CC[C@]7(C)C4CC[C@]23C)OC81OCC(C)CC8O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J08 compound treatment 0.174 0.21939 0.3246 0.375 0.4671 0.6705 0.125 0.16145 0.3219 0.7604 0.937 3614341 ACon1_000186 COc1c2C(=O)OCc2c(C)c3OC4(C)CC5(O)OCC6(C)OC7(CCC(C)(C4Cc13)C65O7)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J09 compound treatment 0.364 0.40939 0.6057 0.105 0.1971 0.2829 0.059 0.095445 0.1903 0.6229 0.8962 3554184 ACon1_000187 CCC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC3CCC(O3)C(C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J10 compound treatment 0.273 0.31839 0.4711 -0.579 -0.4869 -0.6989 0.125 0.16145 0.3219 0.0543 0.0602 3557772 ACon1_000188 COc1cc(OC)c2ccc(=O)oc2c1CC(O)C(C)(C)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J11 compound treatment 0.125 0.17039 0.2521 0.238 0.3301 0.4739 0.056 0.092445 0.1843 0.5255 0.9261 3199169 ACon1_000189 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J12 compound treatment -0.053 -0.0076137 -0.0113 0.136 0.2281 0.3274 0.0 0.036445 0.0727 0.2245 0.669 3557412 ACon1_000190 Oc1ccc(/C=C\NC=O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J13 compound treatment 0.429 0.47439 0.7019 0.211 0.3031 0.4351 0.389 0.42545 0.8483 1.1462 0.9682 3552568 ACon1_000191 C[C@@H](C1CC[C@H]2C3C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)C3CC[C@]12C)C6CC(=C(CO)C(=O)O6)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J14 compound treatment 0.19 0.23539 0.3483 0.158 0.2501 0.359 0.125 0.16145 0.3219 0.5942 0.999 3614342 ACon1_000192 O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c3cc(O)c(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J15 compound treatment -0.04 0.0053863 0.008 -0.087 0.0051041 0.0073 -0.05 -0.013555 -0.027 -0.0068 -0.2326 3557791 ACon1_000193 CC(=CCc1c2OC(CC(=O)c2c(O)c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J16 compound treatment 0.048 0.093386 0.1382 0.176 0.2681 0.3849 0.214 0.25045 0.4994 0.5903 0.9146 3557677 ACon1_000194 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J17 compound treatment 0.0 0.045386 0.0672 -0.053 0.039104 0.0561 0.063 0.099445 0.1983 0.1857 0.8566 3558159 ACon1_000195 COc1cc(ccc1O)C2CC(=O)c3c(O)cc(O)cc3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J18 compound treatment 0.565 0.61039 0.9031 0.125 0.2171 0.3116 -0.412 -0.37555 -0.7488 0.269 0.2216 3557646 ACon1_000196 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@H](O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@@]78OC[C@@]9(CCC(C)(C)CC98)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J19 compound treatment 0.545 0.59039 0.8735 0.118 0.2101 0.3016 0.071 0.10745 0.2142 0.8021 0.8456 3559382 ACon1_000197 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](OC(=O)c4ccc(O)cc4)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J20 compound treatment 0.087 0.13239 0.1959 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.5403 0.9639 3557547 ACon1_000198 CC(OC1OC(CO)C(O)C(O)C1O)/C=C/C2(O)C(C)CC(=O)CC2(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J21 mock treatment 0.818 0.86339 1.2774 0.353 0.4451 0.6389 0.333 0.36945 0.7366 1.5317 0.9531 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J22 mock treatment 0.292 0.33739 0.4992 -0.158 -0.065896 -0.0946 0.188 0.22445 0.4475 0.492 0.7266 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J23 compound treatment -0.125 -0.079614 -0.1178 -0.15 -0.057896 -0.0831 -0.222 -0.18555 -0.37 -0.3296 -0.8301 3559530 ACon1_000199 C[C@H]1C[C@@H]2O[C@@]31CCC(=C3[C@H]4OC(=O)C(=C)[C@@H]24)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 J24 compound treatment -0.125 -0.079614 -0.1178 0.143 0.2351 0.3375 0.15 0.18645 0.3718 0.3415 0.6621 3557731 ACon1_000200 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3occ(c4ccc(O)cc4)c(=O)c13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K01 compound treatment 30.037 30.082 3.2709 40.737 40.829 3.245 38.087 38.123 4.4811 6.3491 0.9878 3558170 ACon1_000201 C/C/1=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)C(O)CO)\CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K02 compound treatment 0.0 0.045386 0.0672 0.235 0.3271 0.4695 -0.133 -0.096555 -0.1925 0.1987 0.3882 1449 ACon1_000202 CN1[C@@H](CCC1=O)c2cccnc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K03 compound treatment 0.5 0.54539 0.8069 0.526 0.6181 0.8873 0.471 0.50745 1.0118 1.5623 0.9957 3553119 ACon1_000203 C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC3=C(C)C(=O)C[C@@H]13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K04 compound treatment 0.5 0.54539 0.8069 -0.118 -0.025896 -0.0372 -0.133 -0.096555 -0.1925 0.3333 0.4013 3557742 ACon1_000204 CC(=CCc1cc(O)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K05 compound treatment 0.261 0.30639 0.4533 0.722 0.8141 1.1686 0.071 0.10745 0.2142 1.0601 0.8337 3559441 ACon1_000205 COc1cc(ccc1O)c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K06 compound treatment 0.174 0.21939 0.3246 0.222 0.3141 0.4509 -0.059 -0.022555 -0.045 0.4218 0.7567 3557579 ACon1_000206 OCC1OC(C(O)C(O)C1O)c2c(O)cc3oc(cc(=O)c3c2O)c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K07 mock treatment 0.429 0.47439 0.7019 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.6674 0.8519 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K08 mock treatment 0.083 0.12839 0.19 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.3719 0.9379 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K09 compound treatment -0.375 -0.32961 -0.4877 0.059 0.1511 0.2169 0.118 0.15445 0.3079 0.0215 0.0348 1442461 ACon1_000207 COc1ccc2c(=O)cc(oc2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K10 compound treatment 0.308 0.35339 0.5229 0.15 0.2421 0.3475 0.105 0.14145 0.282 0.6653 0.9667 3554705 ACon1_000208 COC(=O)c1cc(O)cc(OC)c1C(=O)c2c(O)cc(C)cc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K11 compound treatment 0.48 0.52539 0.7773 0.25 0.3421 0.4911 0.316 0.35245 0.7027 1.138 0.9834 3054523 ACon1_000209 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K12 compound treatment 0.324 0.36939 0.5465 1.3 1.3921 1.748 1.526 1.5624 2.4919 2.7634 0.8936 3559363 ACon1_000210 C/C/1=C\CC\C(=C\CC\C(=C\C2OC(=O)C(=C)C2CC1)\C)\C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K13 compound treatment 2.2 2.2454 2.1216 9.381 9.4731 2.8396 14.636 14.672 4.1361 5.2524 0.9642 1250866 ACon1_000211 COc1ccc(cc1)C2CC(=O)c3ccccc3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K14 compound treatment -0.13 -0.084614 -0.1252 0.0 0.092104 0.1322 0.25 0.28645 0.5711 0.3338 0.5568 3557490 ACon1_000212 CC12CCCC(CO)(CO)C2C(=O)CC3(CC4CCC31)CC4=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K15 mock treatment 0.476 0.52139 0.7714 0.333 0.4251 0.6102 0.133 0.16945 0.3379 0.9928 0.9546 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K16 mock treatment 0.318 0.36339 0.5376 0.059 0.1511 0.2169 0.071 0.10745 0.2142 0.5593 0.905 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K17 compound treatment -0.217 -0.17161 -0.2539 -0.389 -0.2969 -0.4262 -0.071 -0.034555 -0.0689 -0.4324 -0.8634 3559604 ACon1_000213 Oc1ccc2C(=O)/C(=C/c3ccc(O)c(O)c3)/Oc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K18 compound treatment 0.565 0.61039 0.9031 0.222 0.3141 0.4509 0.059 0.095445 0.1903 0.8916 0.868 3557612 ACon1_000214 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3OC(=O)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K19 compound treatment 0.455 0.50039 0.7403 0.063 0.1551 0.2226 0.125 0.16145 0.3219 0.7418 0.8858 3559756 ACon1_000215 CC(=CCC[C@](C)(O)C1CC[C@]2(C)C1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]32C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K20 compound treatment 0.125 0.17039 0.2521 0.235 0.3271 0.4695 0.313 0.34945 0.6968 0.8189 0.9335 3559323 ACon1_000216 CC(=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3CC[C@]4(C)C3[C@H](O)CC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@]54C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K21 compound treatment 0.64 0.68539 1.0141 -0.211 -0.1189 -0.1707 0.176 0.21245 0.4236 0.7315 0.6577 1026747 ACon1_000217 OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K22 compound treatment -0.231 -0.18561 -0.2746 0.25 0.3421 0.4911 0.278 0.31445 0.627 0.487 0.578 3559843 ACon1_000218 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K23 mock treatment 0.16 0.20539 0.3039 0.158 0.2501 0.359 0.111 0.14745 0.294 0.5525 0.996 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 K24 mock treatment 0.361 0.40639 0.6013 0.579 0.6711 0.9633 0.526 0.56245 1.1215 1.5508 0.9717 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L01 compound treatment -0.185 -0.13961 -0.2066 0.095 0.1871 0.2686 -0.053 -0.016555 -0.033 0.0167 0.0492 3526 ACon1_000219 Oc1ccc2ccc(=O)oc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L02 compound treatment -1.071 -1.0256 -1.5175 -0.412 -0.3199 -0.4592 -0.375 -0.33855 -0.675 -1.531 -0.8885 3559553 ACon1_000220 C/C=C(\C)/C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(=O)C)[C@H]1C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L03 compound treatment 0.091 0.13639 0.2018 -0.091 0.0011041 0.0016 0.053 0.089445 0.1783 0.2204 0.8183 3558112 ACon1_000221 COc1cc(O)cc(O)c1C(=O)/C=C/c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L04 compound treatment 0.25 0.29539 0.437 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.4145 0.8468 3559775 ACon1_000222 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]61CC[C@@H](C)CO6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L05 compound treatment -0.08 -0.034614 -0.0512 -0.043 0.049104 0.0705 0.0 0.036445 0.0727 0.0531 0.4679 2137 ACon1_000223 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L06 compound treatment 0.276 0.32139 0.4755 -0.143 -0.050896 -0.0731 -0.19 -0.15355 -0.3062 0.0556 0.0975 3559437 ACon1_000224 CC(=CC(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L07 mock treatment 0.04 0.085386 0.1263 0.083 0.1751 0.2514 -0.1 -0.063555 -0.1267 0.1449 0.4696 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L08 mock treatment -0.029 0.016386 0.0242 0.091 0.1831 0.2628 -0.125 -0.088555 -0.1766 0.0638 0.2009 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L09 compound treatment 0.229 0.27439 0.406 -0.111 -0.018896 -0.0271 0.4 0.43645 0.8702 0.7212 0.7507 3559831 ACon1_000225 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L10 compound treatment 0.03 0.075386 0.1115 0.346 0.4381 0.6289 0.5 0.53645 1.0696 1.045 0.8388 3558043 ACon1_000226 COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L11 compound treatment -0.119 -0.073614 -0.1089 -0.233 -0.1409 -0.2022 -0.043 -0.0065547 -0.0131 -0.1872 -0.8136 3554965 ACon1_000227 COc1cc(O)c(C(=O)O)c(c1)c2cc(O)c(O)cc2C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L12 compound treatment 0.439 0.48439 0.7167 0.474 0.5661 0.8126 0.316 0.35245 0.7027 1.2887 0.9979 3180152 ACon1_000228 CC(=C)[C@@H]1CC[C@]2(COC(=O)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L13 compound treatment 0.214 0.25939 0.3838 0.0 0.092104 0.1322 -0.048 -0.011555 -0.023 0.2846 0.7 3551952 ACon1_000229 C/C(=C\1/CCC2(COC3C2)C1CCC3(O)C(=O)O)/CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L14 compound treatment 0.276 0.32139 0.4755 -0.056 0.036104 0.0518 0.111 0.14745 0.294 0.4742 0.8446 3557691 ACon1_000230 CC(C)C1C(OC(=O)/C=C/c2ccccc2)C3OC1CC(C)(O)C(CCC3(C)O)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L15 mock treatment 0.357 0.40239 0.5954 0.0 0.092104 0.1322 0.222 0.25845 0.5153 0.7176 0.8987 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L16 mock treatment 0.074 0.11939 0.1766 0.0 0.092104 0.1322 -0.125 -0.088555 -0.1766 0.0764 0.2703 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L17 compound treatment -0.12 -0.074614 -0.1104 0.023 0.1151 0.1652 0.059 0.095445 0.1903 0.1415 0.5144 1029504 ACon1_000231 Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L18 compound treatment 0.379 0.42439 0.6279 0.158 0.2501 0.359 -0.13 -0.093555 -0.1865 0.4621 0.6186 3557784 ACon1_000232 O[C@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L19 compound treatment 0.385 0.43039 0.6368 0.125 0.2171 0.3116 0.05 0.086445 0.1724 0.6471 0.8869 3555882 ACon1_000233 OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L20 compound treatment -0.306 -0.26061 -0.3856 0.043 0.1351 0.1939 0.136 0.17245 0.3438 0.0879 0.1592 3557549 ACon1_000234 C[C@](OC(=O)/C=C/c1ccc(O)c(O)c1)([C@@H](O)CO)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L21 compound treatment 0.182 0.22739 0.3364 -0.042 0.050104 0.0719 0.091 0.12745 0.2541 0.3825 0.8942 3559569 ACon1_000235 COC(=O)/C=C(\C)/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L22 compound treatment 0.412 0.45739 0.6767 -0.185 -0.092896 -0.1333 0.55 0.58645 1.1693 0.9888 0.7284 3557634 ACon1_000236 C/C=C(/C)\C(=O)OC1C(OC(=O)/C(=C\C)/C)C(C)(C)Oc2ccc3ccc(=O)oc3c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L23 mock treatment 0.154 0.19939 0.295 0.056 0.1481 0.2126 0.08 0.11645 0.2322 0.4271 0.99 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 L24 mock treatment 0.319 0.36439 0.5391 0.1 0.1921 0.2758 0.12 0.15645 0.3119 0.6506 0.9551 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M01 compound treatment 0.167 0.21239 0.3142 0.111 0.2031 0.2915 0.294 0.33045 0.6589 0.7302 0.9289 3559074 ACon1_000237 COc1cc(O)c2C(=O)C[C@@H](Oc2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M02 compound treatment 0.158 0.20339 0.3009 0.056 0.1481 0.2126 0.267 0.30345 0.605 0.6458 0.9116 959 ACon1_000238 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M03 compound treatment 0.25 0.29539 0.437 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.4477 0.8936 1002015 ACon1_000239 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M04 compound treatment 0.048 0.093386 0.1382 0.0 0.092104 0.1322 -0.125 -0.088555 -0.1766 0.0542 0.2081 3557491 ACon1_000240 CC12CC3(CC2C1CC34)CCC5C(CO)(CO)CC(=O)CC45C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M05 compound treatment 0.35 0.39539 0.585 0.412 0.5041 0.7236 0.188 0.22445 0.4475 1.0139 0.982 3559514 ACon1_000241 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CC(=O)C=C2C)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M06 compound treatment 0.122 0.16739 0.2477 -0.053 0.039104 0.0561 0.133 0.16945 0.3379 0.3705 0.8765 3558910 ACon1_000242 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M07 compound treatment -0.55 -0.50461 -0.7466 -0.294 -0.2019 -0.2898 -0.333 -0.29655 -0.5913 -0.9398 -0.944 3559317 ACon1_000243 C[C@@H]1CC[C@@H](/C=C(\C)/C(=O)O)C2=C(C)C[C@@H](OC(=O)C)[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M08 compound treatment -0.35 -0.30461 -0.4507 -0.235 -0.1429 -0.2051 -0.067 -0.030555 -0.0609 -0.4138 -0.8294 3552818 ACon1_000244 C[C@]1(CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M09 mock treatment 0.15 0.19539 0.2891 0.056 0.1481 0.2126 0.067 0.10345 0.2063 0.4087 0.9875 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M10 mock treatment 0.1 0.14539 0.2151 0.167 0.2591 0.3719 0.063 0.099445 0.1983 0.4534 0.9582 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M11 compound treatment -0.524 -0.47861 -0.7081 -0.263 -0.1709 -0.2453 -0.25 -0.21355 -0.4258 -0.7963 -0.9239 3553135 ACon1_000245 C[C@H]1CC[C@H](OC(=O)C)[C@H]2C(=O)c3occ(C)c3[C@@H](OC(=O)C)[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M12 compound treatment -0.424 -0.37861 -0.5602 -0.35 -0.2579 -0.3702 -0.4 -0.36355 -0.7249 -0.9557 -0.9672 3554653 ACon1_000246 COC(=O)C(=C)CCCCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M13 mock treatment 0.167 0.21239 0.3142 0.056 0.1481 0.2126 0.125 0.16145 0.3219 0.49 0.9848 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M14 mock treatment 0.263 0.30839 0.4563 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.5256 0.916 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M15 compound treatment 0.45 0.49539 0.733 0.294 0.3861 0.5542 0.267 0.30345 0.605 1.0925 0.993 3551999 ACon1_000247 C/C=C(/C)\C(=O)O[C@@H]1C[C@@H](OC(=O)/C(=C\C)/C)[C@](C)(CO)C2C3[C@H](C)CC(=O)C2[C@@]31C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M16 compound treatment 0.143 0.18839 0.2787 0.176 0.2681 0.3849 0.267 0.30345 0.605 0.7324 0.952 3552704 ACon1_000248 C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M17 compound treatment 0.25 0.29539 0.437 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.5726 0.9649 1502018 ACon1_000249 COc1ccc2oc(cc(=O)c2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M18 compound treatment 0.0 0.045386 0.0672 -0.211 -0.1189 -0.1707 -0.059 -0.022555 -0.045 -0.0857 -0.454 3557806 ACon1_000250 COC(=O)C1=CO[C@@H](OC2OC(O)C(O)C(O)C2CO)[C@H]3[C@@H]1C=CC43OC(=O)C(=C4)[C@H](C)OC(=O)/C=C/c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M19 compound treatment 0.238 0.28339 0.4193 0.222 0.3141 0.4509 0.133 0.16945 0.3379 0.6975 0.9931 1012 ACon1_000251 Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M20 compound treatment 0.05 0.095386 0.1411 0.059 0.1511 0.2169 0.063 0.099445 0.1983 0.3212 0.9852 3559846 ACon1_000252 OC[C@H]1O[C@@H](Oc2ccccc2/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M21 compound treatment 0.0 0.045386 0.0672 -0.222 -0.1299 -0.1865 -0.133 -0.096555 -0.1925 -0.18 -0.6516 3559747 ACon1_000253 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M22 compound treatment 0.263 0.30839 0.4563 0.167 0.2591 0.3719 0.063 0.099445 0.1983 0.5926 0.9541 3554833 ACon1_000254 COc1cc(C)c(C(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OC(=O)C)n3ccc(=O)[nH]c3=O)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M23 compound treatment 0.619 0.66439 0.983 0.684 0.7761 1.1141 0.474 0.51045 1.0178 1.7984 0.9986 3559655 ACon1_000255 COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(OC)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 M24 compound treatment -0.3 -0.25461 -0.3767 0.095 0.1871 0.2686 0.15 0.18645 0.3718 0.1522 0.2564 3559343 ACon1_000256 COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](CO)O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@H]2O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N01 compound treatment 0.5 0.54539 0.8069 0.167 0.2591 0.3719 0.235 0.27145 0.5412 0.9931 0.9545 3558015 ACon1_000257 COc1c(O)cc2OC(CC(=O)c2c1O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N02 compound treatment -0.429 -0.38361 -0.5676 -0.05 0.042104 0.0604 -0.059 -0.022555 -0.045 -0.3188 -0.5567 3559555 ACon1_000258 COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CC/C(=C/C(=O)O)/C)C(=C)CC[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N03 compound treatment 0.28 0.32539 0.4814 0.333 0.4251 0.6102 0.211 0.24745 0.4934 0.9151 0.994 3557706 ACon1_000259 O=C(CCCCCC/C=C/c1ccc2OCOc2c1)N3CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N04 compound treatment 0.048 0.093386 0.1382 -0.765 -0.6729 -0.9659 0.0 0.036445 0.0727 -0.4359 -0.4455 1538 ACon1_000260 Oc1ccc(c(O)c1)c2oc3cc(O)cc(O)c3c(=O)c2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N05 compound treatment -0.333 -0.28761 -0.4255 -0.105 -0.012896 -0.0185 -0.062 -0.025555 -0.051 -0.2858 -0.6662 3557638 ACon1_000261 COC(=O)c1ccccc1O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N06 compound treatment 0.381 0.42639 0.6309 0.059 0.1511 0.2169 -0.125 -0.088555 -0.1766 0.3875 0.5616 3614343 ACon1_000262 CC(C)C(NC(=O)C)C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OCC3(O)[C@@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N07 compound treatment 0.619 0.66439 0.983 0.063 0.1551 0.2226 0.267 0.30345 0.605 1.0454 0.8893 3553729 ACon1_000263 CC(CO)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N08 compound treatment 0.19 0.23539 0.3483 0.235 0.3271 0.4695 0.067 0.10345 0.2063 0.5912 0.9537 3614345 ACon1_000264 CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC3C(=CCC4C(C)(CCCC34C)C(=O)O)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N09 mock treatment 0.273 0.31839 0.4711 0.235 0.3271 0.4695 0.111 0.14745 0.294 0.7128 0.9802 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N10 mock treatment 0.0 0.045386 0.0672 0.3 0.3921 0.5628 0.067 0.10345 0.2063 0.4828 0.8004 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N11 compound treatment 0.08 0.12539 0.1855 -0.045 0.047104 0.0676 -0.25 -0.21355 -0.4258 -0.0997 -0.2124 3559351 ACon1_000265 CCCCC(CCC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N12 compound treatment -0.628 -0.58261 -0.862 -0.238 -0.1459 -0.2094 -0.143 -0.10655 -0.2125 -0.7413 -0.8126 3559523 ACon1_000266 CC(=CC(=O)O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)C3CCC2=C)C1=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N13 mock treatment 0.15 0.19539 0.2891 -0.111 -0.018896 -0.0271 0.063 0.099445 0.1983 0.2657 0.7558 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N14 mock treatment -0.143 -0.097614 -0.1444 0.105 0.1971 0.2829 0.188 0.22445 0.4475 0.3383 0.6165 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N15 compound treatment -0.167 -0.12161 -0.1799 0.12 0.2121 0.3045 0.053 0.089445 0.1783 0.1749 0.4415 2181 ACon1_000267 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3cc(O)c(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N16 compound treatment 0.25 0.29539 0.437 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.4523 0.8969 3557681 ACon1_000268 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N17 compound treatment -0.083 -0.037614 -0.0557 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.1633 0.6499 3557477 ACon1_000269 Oc1ccc2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N18 compound treatment -0.95 -0.90461 -1.3384 -0.04 0.052104 0.0748 0.059 0.095445 0.1903 -0.6197 -0.4577 270 ACon1_000270 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N19 compound treatment 0.524 0.56939 0.8424 0.375 0.4671 0.6705 0.133 0.16945 0.3379 1.0686 0.9469 3558281 ACon1_000271 CC(C)C(O)CC(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N20 compound treatment 0.286 0.33139 0.4903 0.0 0.092104 0.1322 0.267 0.30345 0.605 0.7087 0.8972 3553516 ACon1_000272 CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)[C@@H](C)C[C@H]3OC(=O)C(=C)[C@@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N21 compound treatment 0.238 0.28339 0.4193 0.353 0.4451 0.6389 0.176 0.21245 0.4236 0.8555 0.9791 3559609 ACon1_000273 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O[C@H]6CC[C@@]7(C)C(CC[C@]8(C)C7CC[C@@]9%10OC[C@@]%11(CCC(C)(C)CC%11%10)[C@H](O)C[C@]98C)C6(C)C)O[C@@H]3C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N22 compound treatment 0.1 0.14539 0.2151 -0.056 0.036104 0.0518 0.133 0.16945 0.3379 0.3492 0.8646 3552601 ACon1_000274 C[C@@H](CC[C@H]1C(=CC(=O)C2C(C)(C)CCC[C@]12C)C)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N23 compound treatment -0.292 -0.24661 -0.3649 -0.273 -0.1809 -0.2597 0.2 0.23645 0.4714 -0.0884 -0.1359 1307633 ACon1_000275 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 N24 compound treatment -0.231 -0.18561 -0.2746 -0.211 -0.1189 -0.1707 -0.286 -0.24955 -0.4976 -0.5444 -0.9174 3557790 ACon1_000276 CC1CCC(=O)C2(O)CC(=O)C3C(C3(C)C)C12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O01 compound treatment 0.19 0.23539 0.3483 0.056 0.1481 0.2126 -0.206 -0.16955 -0.3381 0.1286 0.2427 3559471 ACon1_000277 C[C@@]12CCCC(=C)[C@@H]2C[C@@](O)(CC1)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O02 compound treatment 0.391 0.43639 0.6457 0.647 0.7391 1.061 0.313 0.34945 0.6968 1.3876 0.9744 3185117 ACon1_000278 CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)C5=CC(=O)OC5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O03 compound treatment -0.238 -0.19261 -0.285 -0.118 -0.025896 -0.0372 -0.267 -0.23055 -0.4597 -0.4514 -0.8326 2069231 ACon1_000279 CC(=CCc1cc(ccc1O)C(=O)C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O04 compound treatment -0.091 -0.045614 -0.0675 0.389 0.4811 0.6906 0.714 0.75045 1.4963 1.2237 0.7419 2091975 ACon1_000280 C/C=C/C=C/[C@H]1Cc2cc(O)cc(O)c2O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O05 compound treatment -0.13 -0.084614 -0.1252 -0.278 -0.1859 -0.2668 -0.067 -0.030555 -0.0609 -0.2615 -0.8689 3559534 ACon1_000281 CC1C[C@@H]2OC(=O)C(=C)C2C[C@]34O[C@]4(C)CCC13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O06 compound treatment 0.13 0.17539 0.2595 0.125 0.2171 0.3116 0.059 0.095445 0.1903 0.4396 0.9814 3614346 ACon1_000282 O[C@@H]1C[C@](C[C@@H](O)[C@H]1O)(OC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O07 compound treatment 0.5 0.54539 0.8069 0.294 0.3861 0.5542 0.235 0.27145 0.5412 1.0984 0.9819 3558551 ACon1_000283 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)OC8OC(CO)C(O)C(O)C8O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O08 compound treatment 0.833 0.87839 1.2996 0.056 0.1481 0.2126 0.25 0.28645 0.5711 1.2028 0.838 1000088 ACon1_000284 OC1C(Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O09 compound treatment -0.458 -0.41261 -0.6105 -0.167 -0.074896 -0.1075 -0.056 -0.019555 -0.039 -0.437 -0.7037 3559591 ACon1_000285 C[C@@]1(O)C[C@@]2(CC1CC[C@H]23)CCC4C(C)(C)[C@H](CC[C@@]34C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O10 compound treatment 0.4 0.44539 0.659 0.15 0.2421 0.3475 0.353 0.38945 0.7765 1.0294 0.9566 3554190 ACon1_000286 CCC/C=C/C=C/C1C[C@@H](O)[C@@H](O)C(=O)[C@H]1CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O11 mock treatment 0.731 0.77639 1.1487 0.211 0.3031 0.4351 0.158 0.19445 0.3877 1.1382 0.8837 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O12 mock treatment 0.2 0.24539 0.3631 0.3 0.3921 0.5628 0.316 0.35245 0.7027 0.9403 0.9686 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O13 compound treatment 0.364 0.40939 0.6057 0.176 0.2681 0.3849 0.176 0.21245 0.4236 0.8165 0.9798 3069775 ACon1_000287 CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O14 compound treatment 0.545 0.59039 0.8735 0.294 0.3861 0.5542 0.067 0.10345 0.2063 0.9434 0.8943 3557505 ACon1_000288 CC(C)C(O)C(=O)O[C@H]/1C\C=C(/C)\C[C@@H](OC(=O)/C(=C/CO)/CO)[C@@H]2[C@H](OC(=O)C2=C)/C=C1/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O15 compound treatment -0.05 -0.0046137 -0.0068 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 -0.0388 -0.1659 3559563 ACon1_000289 CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@](C)(O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O16 compound treatment 1.182 1.2274 1.6705 1.0 1.0921 1.5677 0.467 0.50345 1.0038 2.4491 0.9792 3559243 ACon1_000290 COc1cc(cc(OC)c1O)C2C(CO)C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Cc4cc(OC)c(O)c(OC)c24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O17 compound treatment 0.455 0.50039 0.7403 0.056 0.1481 0.2126 0.2 0.23645 0.4714 0.8224 0.9106 3559643 ACon1_000291 OC(CCc1ccccc1)CC(=O)/C=C/c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O18 compound treatment 0.609 0.65439 0.9682 0.375 0.4671 0.6705 0.333 0.36945 0.7366 1.3714 0.9873 3559322 ACon1_000292 CC(=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3CC[C@]4(C)C3[C@H](O)CC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)C6CC[C@]54C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O19 compound treatment 0.087 0.13239 0.1959 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.16 0.6619 1071301 ACon1_000293 COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O20 compound treatment 0.32 0.36539 0.5406 0.333 0.4251 0.6102 0.188 0.22445 0.4475 0.9228 0.9923 3557261 ACon1_000294 OC(=O)CCC(=O)Cc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O21 compound treatment -0.28 -0.23461 -0.3471 0.118 0.2101 0.3016 0.167 0.20345 0.4056 0.2079 0.3391 1010377 ACon1_000295 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O22 compound treatment -0.125 -0.079614 -0.1178 -0.15 -0.057896 -0.0831 -0.176 -0.13955 -0.2783 -0.2766 -0.8828 3557778 ACon1_000296 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@@](C)(CO)CCC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O23 compound treatment 0.4 0.44539 0.659 0.316 0.4081 0.5858 0.316 0.35245 0.7027 1.1244 0.9973 2080073 ACon1_000297 C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 O24 compound treatment 0.333 0.37839 0.5598 0.2 0.2921 0.4193 0.105 0.14145 0.282 0.7281 0.9655 3559339 ACon1_000298 COc1c(O)c2c(=O)c(coc2cc1O[C@@H]3O[C@H](CO[C@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c5ccc(O)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P01 compound treatment 0.208 0.25339 0.3749 0.048 0.1401 0.2011 -0.15 -0.11355 -0.2264 0.2018 0.4188 3554303 ACon1_000299 CCCCCCCCCC[C@H](C(=O)O)[C@@]1(CCC(=O)O1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P02 compound treatment -0.4 -0.35461 -0.5247 -0.333 -0.2409 -0.3458 -0.353 -0.31655 -0.6312 -0.867 -0.9734 3553173 ACon1_000300 CC(=C)[C@@H]1CC[C@](C)(O)[C@H](C1)OC(=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P03 compound treatment 0.214 0.25939 0.3838 -0.143 -0.050896 -0.0731 -0.056 -0.019555 -0.039 0.1569 0.3996 3557492 ACon1_000301 CC12CC3(CC2C1CC34)CCC5C(CO)(CO)CC(O)CC45C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P04 compound treatment 0.778 0.82339 1.2182 0.105 0.1971 0.2829 0.353 0.38945 0.7765 1.315 0.8933 3554488 ACon1_000302 CN1CC(C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P05 compound treatment 0.038 0.083386 0.1234 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.2359 0.9204 3558904 ACon1_000303 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)C5CC[C@]43C)C2[C@@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P06 compound treatment 0.276 0.32139 0.4755 0.35 0.4421 0.6346 0.043 0.079445 0.1584 0.7324 0.9057 3614348 ACon1_000304 COc1cc(O)c2C(=O)OC(O)(CO)C(C)c2c1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P07 compound treatment 0.143 0.18839 0.2787 0.083 0.1751 0.2514 0.0 0.036445 0.0727 0.348 0.9103 3557880 ACon1_000305 COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P08 compound treatment 0.378 0.42339 0.6264 0.292 0.3841 0.5514 0.318 0.35445 0.7067 1.088 0.9949 3614349 ACon1_000306 CC(=CCC/C(=C/CC/C(=C/Cc1c(O)cc2C(=O)N(Cc2c1O)C(CCC(=O)O)C(=O)O)/C)/C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P09 compound treatment 0.125 0.17039 0.2521 0.0 0.092104 0.1322 0.095 0.13145 0.2621 0.3732 0.9645 3559304 ACon1_000307 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(=O)C)[C@H]4O)c(oc3c2)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P10 compound treatment 0.469 0.51439 0.7611 0.233 0.3251 0.4667 0.2 0.23645 0.4714 0.981 0.9717 3559823 ACon1_000308 C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P11 mock treatment 0.257 0.30239 0.4474 0.182 0.2741 0.3935 0.444 0.48045 0.958 1.0386 0.9206 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P12 mock treatment 0.644 0.68939 1.02 -0.333 -0.2409 -0.3458 0.138 0.17445 0.3478 0.5901 0.5214 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P13 compound treatment 0.042 0.087386 0.1293 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.2369 0.9263 3559341 ACon1_000309 O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P14 compound treatment 0.1 0.14539 0.2151 0.0 0.092104 0.1322 0.111 0.14745 0.294 0.3703 0.9554 3557710 ACon1_000310 CO[C@@H]1[C@H](O)[C@@H](O[C@H]2C[C@@H](O)[C@@]3(C)[C@H](CC[C@@H]4C3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)O[C@H](C)[C@@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P15 compound treatment 0.185 0.23039 0.3409 0.048 0.1401 0.2011 0.118 0.15445 0.3079 0.4907 0.9785 3559388 ACon1_000311 COc1cc2occ(c3ccc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3)c(=O)c2c(O)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P16 compound treatment 0.48 0.52539 0.7773 0.211 0.3031 0.4351 0.278 0.31445 0.627 1.062 0.9749 3557667 ACon1_000312 C[C@H]1[C@H]2[C@H](CC3[C@@H]4CC=C5C[C@@H](C[C@@H](O)[C@]5(C)C4CC[C@]23C)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)O[C@@]81CCC(=C)CO8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P17 compound treatment -0.154 -0.10861 -0.1607 0.105 0.1971 0.2829 0.111 0.14745 0.294 0.2403 0.548 3614351 ACon1_000313 O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1OC(=O)/C=C/c3ccc(O)c(O)c3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P18 compound treatment -0.038 0.0073863 0.0109 -0.2 -0.1079 -0.1549 -0.263 -0.22655 -0.4517 -0.3439 -0.72 3552822 ACon1_000314 C[C@]1(CCC[C@]2(C)[C@@H]1CC[C@]3(C[C@@H]4CC=C32)CC4=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P19 compound treatment 0.067 0.11239 0.1663 0.429 0.5211 0.748 0.143 0.17945 0.3578 0.7344 0.8685 3557267 ACon1_000315 NC(=O)Cc1ccc(O)c(Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P20 compound treatment 1.128 1.1734 1.6358 0.536 0.6281 0.9016 0.739 0.77545 1.5462 2.3577 0.9723 3557599 ACon1_000316 C[C@H]1CCC(CC=C1CCC(=O)C)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P21 compound treatment -0.368 -0.32261 -0.4773 -0.125 -0.032896 -0.0472 -0.348 -0.31155 -0.6212 -0.6615 -0.8429 3614352 ACon1_000317 COc1ccc(cc1)C(=O)O[C@H]2CC(=CCC3(C)CC[C@@](O)(C(C)C)[C@H]23)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P22 compound treatment 0.028 0.073386 0.1086 0.438 0.5301 0.7609 0.4 0.43645 0.8702 1.0044 0.8651 3557663 ACon1_000318 C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P23 compound treatment 1.256 1.3014 1.7156 1.625 1.7171 1.9006 3.308 3.3444 3.2111 3.9418 0.9598 1113986 ACon1_000319 O=c1cccc2C3CNCC(C3)Cn21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2290 P24 compound treatment 0.25 0.29539 0.437 0.5 0.5921 0.8499 0.583 0.61945 1.2351 1.4561 0.9324 3557792 ACon1_000320 C/C=C(\C)/C(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]3[C@H]4OC(=O)C(=C)[C@@H]4C[C@@H](O)[C@@]13C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A01 compound treatment 0.211 0.25639 0.3793 0.167 0.2591 0.3719 0.333 0.36945 0.7366 0.859 0.9459 3557665 ACon1_000321 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3ccc(O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A02 compound treatment 0.2 0.24539 0.3631 0.118 0.2101 0.3016 0.063 0.099445 0.1983 0.4982 0.9732 3558065 ACon1_000322 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A03 compound treatment -0.05 -0.0046137 -0.0068 0.056 0.1481 0.2126 0.133 0.16945 0.3379 0.3139 0.7862 3557987 ACon1_000323 COc1ccc(cc1)c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A04 compound treatment 0.2 0.24539 0.3631 0.294 0.3861 0.5542 0.2 0.23645 0.4714 0.8018 0.986 3558147 ACon1_000324 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A05 compound treatment -0.571 -0.52561 -0.7777 -0.176 -0.083896 -0.1204 -0.067 -0.030555 -0.0609 -0.5537 -0.7015 3558051 ACon1_000325 COc1cc2ccc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A06 compound treatment -0.059 -0.013614 -0.0201 0.222 0.3141 0.4509 0.059 0.095445 0.1903 0.3586 0.732 3558231 ACon1_000326 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3cc(O)c(OC)c(OC)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A07 compound treatment 0.143 0.18839 0.2787 -0.118 -0.025896 -0.0372 0.067 0.10345 0.2063 0.2585 0.7414 3558131 ACon1_000327 OCC1OC(Oc2cc(O)cc(/C=C/c3ccccc3)c2)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A08 compound treatment -0.35 -0.30461 -0.4507 -0.235 -0.1429 -0.2051 -0.062 -0.025555 -0.051 -0.4081 -0.8197 3553198 ACon1_000328 CC(=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A09 compound treatment 0.05 0.095386 0.1411 0.333 0.4251 0.6102 0.067 0.10345 0.2063 0.5529 0.8384 3558232 ACon1_000329 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@H](CC[C@@H]31)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A10 compound treatment 0.3 0.34539 0.511 0.316 0.4081 0.5858 0.188 0.22445 0.4475 0.8916 0.994 3553751 ACon1_000330 CC(O)C(O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]3(C)CCCC(C)(C)C13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A11 compound treatment -0.095 -0.049614 -0.0734 -0.25 -0.1579 -0.2267 -0.056 -0.019555 -0.039 -0.1957 -0.8109 3614354 ACon1_000331 CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A12 compound treatment -0.516 -0.47061 -0.6963 -0.238 -0.1459 -0.2094 -0.263 -0.22655 -0.4517 -0.7837 -0.9156 3614356 ACon1_000332 COc1c(O)cc2C(O)C(C)OC(=O)c3c(O)c(OC)c(O)c(O)c3C(O)C(C)OC(=O)c2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A13 mock treatment 0.167 0.21239 0.3142 0.053 0.1451 0.2083 0.375 0.41145 0.8204 0.7753 0.8587 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A14 mock treatment 0.05 0.095386 0.1411 0.235 0.3271 0.4695 0.333 0.36945 0.7366 0.7779 0.8791 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A15 compound treatment 0.2 0.24539 0.3631 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.4257 0.8914 3553760 ACon1_000333 CC(O)CCCCC(C(=O)O)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A16 compound treatment -0.2 -0.15461 -0.2288 -0.353 -0.2609 -0.3745 -0.2 -0.16355 -0.3261 -0.5366 -0.9814 3559671 ACon1_000334 CC(CCOC(=O)C)CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A17 compound treatment -0.19 -0.14461 -0.214 -0.059 0.033104 0.0475 -0.125 -0.088555 -0.1766 -0.198 -0.7036 3559515 ACon1_000335 COC(=O)/C=C(\C)/CCC1(C)C(C)CCC2(C)C1CC(=O)C=C2C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A18 compound treatment -0.053 -0.0076137 -0.0113 -0.176 -0.083896 -0.1204 0.125 0.16145 0.3219 0.1098 0.3194 2082296 ACon1_000336 O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A19 compound treatment 0.286 0.33139 0.4903 0.048 0.1401 0.2011 0.133 0.16945 0.3379 0.5943 0.9455 3553961 ACon1_000337 CC1CC(=O)C2=C(C1)C(Cl)C(O)C3(O)C(O)c4c(O)cccc4C(=O)C23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A20 compound treatment -0.2 -0.15461 -0.2288 -0.118 -0.025896 -0.0372 0.2 0.23645 0.4714 0.1187 0.2259 3557551 ACon1_000338 COc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c3C(=O)CC(Oc13)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A21 compound treatment 0.0 0.045386 0.0672 0.111 0.2031 0.2915 -0.067 -0.030555 -0.0609 0.1719 0.5631 3557759 ACon1_000339 C[C@@H]1CC[C@]2(C)CC[C@]3(CO)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@H]1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A22 compound treatment 0.2 0.24539 0.3631 0.053 0.1451 0.2083 -0.062 -0.025555 -0.051 0.3005 0.7126 3557801 ACon1_000340 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](OC/C(=C/CC/C(=C/CC/C(=C/CCC(C)(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C)/C)/C)/C)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A23 compound treatment -0.048 -0.0026137 -0.0039 0.105 0.1971 0.2829 -0.118 -0.081555 -0.1626 0.0672 0.206 3557890 ACon1_000341 COc1cc(cc(OC)c1OC)C(=O)OC2OC(CO)C(O)C(O)C2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 A24 compound treatment 0.156 0.20139 0.298 0.238 0.3301 0.4739 0.1 0.13645 0.2721 0.6027 0.9684 3558223 ACon1_000342 COc1cc(O)cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B01 compound treatment 0.333 0.37839 0.5598 0.118 0.2101 0.3016 0.118 0.15445 0.3079 0.6751 0.9555 3559333 ACon1_000343 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)/C(=C\C)/C1CC(=O)OCC3C(C)C(CC3C(CO)CO)OC(=O)CC4\C(=C\C)\C(OC5OC(CO)C(O)C(O)C5O)OC=C4C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B02 compound treatment 0.35 0.39539 0.585 0.294 0.3861 0.5542 0.313 0.34945 0.6968 1.06 0.995 3559681 ACon1_000344 CC(=O)OC[C@]12CCC[C@]3(C)[C@@H]2[C@@H](OC1=O)[C@H](OC(=O)C)[C@]4(C[C@H]5CC[C@H]43)CC5=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B03 compound treatment 0.095 0.14039 0.2077 0.25 0.3421 0.4911 0.125 0.16145 0.3219 0.5893 0.9462 3557417 ACon1_000345 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C[C@]12C)C(C)(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B04 compound treatment -0.762 -0.71661 -1.0603 -0.32 -0.2279 -0.3271 -0.333 -0.29655 -0.5913 -1.1424 -0.9086 3559419 ACon1_000346 COC(=O)/C=C/c1ccc(OC)c(/C=C/C(C)(C)O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B05 compound treatment 0.565 0.61039 0.9031 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.7657 0.8048 3559255 ACon1_000347 COc1c(O)c2c(=O)cc(oc2cc1O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B06 compound treatment -0.2 -0.15461 -0.2288 0.167 0.2591 0.3719 -0.118 -0.081555 -0.1626 -0.0112 -0.0241 3555950 ACon1_000348 Oc1cccc(C(=O)NCC[C@@H](CNC(=O)c2cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B07 compound treatment 0.143 0.18839 0.2787 0.188 0.2801 0.4021 0.067 0.10345 0.2063 0.5121 0.9646 3555286 ACon1_000349 COc1ccc2[C@H](C)[C@H]3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B08 compound treatment 0.45 0.49539 0.733 0.375 0.4671 0.6705 0.267 0.30345 0.605 1.1596 0.997 715 ACon1_000350 COc1c2ccoc2c(OC)c3oc(C)cc(=O)c13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B09 compound treatment 0.3 0.34539 0.511 0.235 0.3271 0.4695 0.313 0.34945 0.6968 0.9684 0.9847 3559310 ACon1_000351 COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(oc2c1)c5ccc(O)c(O)c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B10 compound treatment -0.211 -0.16561 -0.245 0.056 0.1481 0.2126 0.313 0.34945 0.6968 0.3835 0.499 3555614 ACon1_000352 O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3cccc4cc5COC(=O)c5c(O)c34)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B11 compound treatment 0.208 0.25339 0.3749 0.105 0.1971 0.2829 0.111 0.14745 0.294 0.5495 0.9918 1352 ACon1_000353 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B12 compound treatment 0.026 0.071386 0.1056 0.105 0.1971 0.2829 0.3 0.33645 0.6708 0.6116 0.8314 3552679 ACon1_000354 C[C@@H]1CC(=O)[C@]2(COC(=O)C)[C@H](CC[C@H](OC(=O)C)[C@@]32CO3)[C@]41C[C@H](OC4=O)c5ccoc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B13 mock treatment 0.45 0.49539 0.733 0.0 0.092104 0.1322 -0.118 -0.081555 -0.1626 0.4056 0.5321 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B14 mock treatment 0.476 0.52139 0.7714 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.5637 0.7171 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B15 compound treatment 0.286 0.33139 0.4903 0.5 0.5921 0.8499 0.2 0.23645 0.4714 1.046 0.9608 3559749 ACon1_000355 CC(C)CC(=O)O[C@@H]1C/C(=C\CC\C(=C\[C@H]2OC(=O)C(=C)C21)\C)/C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B16 compound treatment -0.048 -0.0026137 -0.0039 0.0 0.092104 0.1322 0.143 0.17945 0.3578 0.2807 0.7358 3554812 ACon1_000356 COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3[C@@H]([C@H]2C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C3C(=O)O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B17 compound treatment 0.083 0.12839 0.19 0.059 0.1511 0.2169 -0.067 -0.030555 -0.0609 0.1997 0.6778 3559769 ACon1_000357 COc1cc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B18 compound treatment 0.333 0.37839 0.5598 0.176 0.2681 0.3849 0.2 0.23645 0.4714 0.8176 0.9887 3557998 ACon1_000358 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)/C=C/c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B19 compound treatment -0.5 -0.45461 -0.6726 -0.125 -0.032896 -0.0472 -0.067 -0.030555 -0.0609 -0.4508 -0.6658 3559817 ACon1_000359 COc1c(CC=C(C)C)cc(cc1CC=C(C)C)C2CC(=O)c3c(O)cc(O)cc3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B20 compound treatment 0.095 0.14039 0.2077 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.5471 0.9688 3554713 ACon1_000360 COC(=O)c1cc(OC)cc(OC)c1C(=O)c2coc(/C=C/C)c(OC)c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B21 compound treatment 0.25 0.29539 0.437 0.333 0.4251 0.6102 -0.118 -0.081555 -0.1626 0.5108 0.665 3553590 ACon1_000361 CC(C)C1CCC2(C)CCC(O)C(C)(O)C2C1OC(=O)/C=C/c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B22 compound treatment 0.2 0.24539 0.3631 0.059 0.1511 0.2169 0.188 0.22445 0.4475 0.5932 0.9634 3558127 ACon1_000362 OCC1OC(OC2OC=CC3(O)C(OC(=O)c4ccc(O)cc4)C=C(CO)C23)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B23 compound treatment 0.32 0.36539 0.5406 0.3 0.3921 0.5628 0.444 0.48045 0.958 1.1902 0.9632 3553394 ACon1_000363 CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 B24 compound treatment 0.0 0.045386 0.0672 -0.095 -0.0028959 -0.0042 0.421 0.45745 0.9121 0.563 0.6156 3553902 ACon1_000364 CC1=C(C)C(=O)O[C@@H](C1)[C@](C)(O)C2(O)CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)C4CC[C@]23C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C01 compound treatment 0.074 0.11939 0.1766 0.278 0.3701 0.5313 0.235 0.27145 0.5412 0.7212 0.9261 3557813 ACon1_000365 OC1COC(Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c4ccc(O)c(O)c4)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C02 compound treatment 0.333 0.37839 0.5598 0.188 0.2801 0.4021 0.267 0.30345 0.605 0.9047 0.9864 3558044 ACon1_000366 OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C03 compound treatment 0.238 0.28339 0.4193 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.2832 0.6381 3557757 ACon1_000367 COc1cc(O)cc2occ(c3ccc(O)cc3)c(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C04 compound treatment 0.609 0.65439 0.9682 0.421 0.5131 0.7365 0.333 0.36945 0.7366 1.4095 0.9911 3552816 ACon1_000368 C[C@]1(C[C@H](O)[C@@H]2[C@H](OC(=O)C2=C)[C@H]1C(=C)CO)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C05 compound treatment -0.136 -0.090614 -0.1341 -0.04 0.052104 0.0748 0.133 0.16945 0.3379 0.1608 0.4334 3558075 ACon1_000369 OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C06 compound treatment 0.31 0.35539 0.5258 0.294 0.3861 0.5542 0.45 0.48645 0.9699 1.1836 0.9586 3554832 ACon1_000370 COc1cc(c(OC)cc1O)c2coc3cc(O)cc(O)c3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C07 compound treatment 0.231 0.27639 0.4089 0.0 0.092104 0.1322 0.25 0.28645 0.5711 0.6422 0.8984 3558135 ACon1_000371 COc1cc2OC(CC(=O)c2c(OC)c1C)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C08 compound treatment 0.625 0.67039 0.9919 0.263 0.3551 0.5097 0.313 0.34945 0.6968 1.2692 0.9652 3559269 ACon1_000372 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C09 compound treatment 0.577 0.62239 0.9209 0.389 0.4811 0.6906 0.577 0.61345 1.2231 1.6366 0.9744 703 ACon1_000373 OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C10 compound treatment 0.652 0.69739 1.0318 0.25 0.3421 0.4911 0.222 0.25845 0.5153 1.1768 0.9388 3553121 ACon1_000374 C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@]3(O)[C@@H](O)c4c(O)cccc4C(=O)[C@@H]23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C11 mock treatment 0.167 0.21239 0.3142 0.263 0.3551 0.5097 0.333 0.36945 0.7366 0.901 0.9491 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C12 mock treatment 0.267 0.31239 0.4622 0.3 0.3921 0.5628 0.263 0.29945 0.5971 0.9365 0.9944 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C13 compound treatment 0.393 0.43839 0.6486 0.333 0.4251 0.6102 0.294 0.33045 0.6589 1.1072 0.9995 3558186 ACon1_000375 CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](C1)OC(=O)Cc4ccc(O)cc4)C(=CC2=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C14 compound treatment 0.286 0.33139 0.4903 0.188 0.2801 0.4021 0.067 0.10345 0.2063 0.6343 0.9513 3557399 ACon1_000376 OC1C=CC(O)C23OC13C(O)C=CC42Oc5cccc6cccc(O4)c56 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C15 mock treatment 0.522 0.56739 0.8395 0.294 0.3861 0.5542 0.0 0.036445 0.0727 0.8466 0.8394 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C16 mock treatment -0.087 -0.041614 -0.0616 0.056 0.1481 0.2126 0.133 0.16945 0.3379 0.2823 0.6988 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C17 compound treatment 0.727 0.77239 1.1428 -0.034 0.058104 0.0834 0.214 0.25045 0.4994 0.9963 0.7971 3553202 ACon1_000377 CC(=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C(O)CC(OC(=O)C)/C(=C/COCC(O)C(O)C(O)C(O)CO)/C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C18 compound treatment 0.258 0.30339 0.4489 0.278 0.3701 0.5313 0.0 0.036445 0.0727 0.6078 0.8692 3557463 ACon1_000378 COc1cc(oc(=O)c1)C2C3(O)CC4OC(=O)C3(O)C(C(=O)c5ccccc5)C2(O)C4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C19 compound treatment 0.357 0.40239 0.5954 0.25 0.3421 0.4911 0.188 0.22445 0.4475 0.8856 0.9927 3558937 ACon1_000379 O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H]1OC(=O)c5cc(O)c(O)c(O)c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C20 compound treatment -1.32 -1.2746 -1.8859 0.35 0.4421 0.6346 0.188 0.22445 0.4475 -0.464 -0.2275 3552950 ACon1_000380 C[C@H]1[C@@H]2[C@H](OC(=O)C)C(=O)[C@@]3(C)[C@@H](CC[C@H]4/C(=C(\CCC=C(C)C)/C(=O)O)/[C@H](C[C@@]43C)OC(=O)C)[C@@]2(C)C=CC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C21 compound treatment -0.032 0.013386 0.0198 -0.389 -0.2969 -0.4262 -0.077 -0.040555 -0.0809 -0.2813 -0.6478 3557766 ACon1_000381 CC1=C2C/C=C(\C)/C(C/C=C(\C)/CC2OC1=O)OC3OC(CO)C(O)C(O)C3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C22 compound treatment 0.375 0.42039 0.622 0.1 0.1921 0.2758 0.158 0.19445 0.3877 0.7422 0.9477 3559361 ACon1_000382 C[C@@H]([C@H]1CCC2C3CC=C4C[C@H](C[C@H](O)[C@]4(C)C3CC[C@]12C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C6CC(=C(CO)C(=O)O6)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C23 compound treatment 0.346 0.39139 0.5791 0.316 0.4081 0.5858 0.167 0.20345 0.4056 0.9068 0.9876 3553616 ACon1_000383 CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)C)[C@H]3C[C@H](O)[C@](O)(COC(=O)C)[C@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 C24 compound treatment 0.448 0.49339 0.73 0.1 0.1921 0.2758 0.045 0.081445 0.1624 0.6744 0.8461 3558764 ACon1_000384 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@H](C[C@@]31O)OC(=O)/C=C/c4ccc(OC)c(O)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D01 compound treatment 0.154 0.19939 0.295 0.0 0.092104 0.1322 0.056 0.092445 0.1843 0.3531 0.9488 3559335 ACon1_000385 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)/C(=C\C)/C1CC(=O)OCC(CO)C3CC(OC(=O)CC4\C(=C\C)\C(OC5OC(CO)C(O)C(O)C5O)OC=C4C(=O)OC)C(C)C3COC(=O)CC6\C(=C\C)\C(OC7OC(CO)C(O)C(O)C7O)OC=C6C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D02 compound treatment 0.759 0.80439 1.1901 0.368 0.4601 0.6605 0.316 0.35245 0.7027 1.4742 0.9624 3552117 ACon1_000386 C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@]1(C)[C@@]42CO4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D03 compound treatment 0.519 0.56439 0.835 0.318 0.4101 0.5887 0.278 0.31445 0.627 1.184 0.9877 3554011 ACon1_000387 CC1CCC(=C(CC/C(=C\COC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)/C)C1(C)C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D04 compound treatment 0.407 0.45239 0.6693 0.25 0.3421 0.4911 0.053 0.089445 0.1783 0.7729 0.9103 3559732 ACon1_000388 CC1=C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]3[C@H]1CC[C@@]3(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D05 compound treatment -0.231 -0.18561 -0.2746 0.474 0.5661 0.8126 -0.111 -0.074555 -0.1487 0.2248 0.2582 3558877 ACon1_000389 C/C/1=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)CO)\CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D06 compound treatment -0.097 -0.051614 -0.0764 0.05 0.1421 0.204 0.15 0.18645 0.3718 0.2883 0.6692 1607 ACon1_000390 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D07 compound treatment 0.75 0.79539 1.1768 0.333 0.4251 0.6102 0.318 0.35445 0.7067 1.4398 0.9584 3557737 ACon1_000391 CCCCCC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D08 compound treatment 0.622 0.66739 0.9874 0.724 0.8161 1.1715 0.043 0.079445 0.1584 1.3379 0.8686 3614357 ACon1_000392 O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D09 compound treatment -0.233 -0.18761 -0.2776 -0.038 0.054104 0.0777 0.083 0.11945 0.2382 0.0221 0.059 3559940 ACon1_000393 COc1cc(ccc1O)C2C(CO)C(CO)Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D10 compound treatment -0.304 -0.25861 -0.3826 0.1 0.1921 0.2758 0.286 0.32245 0.6429 0.3095 0.3881 3557859 ACon1_000394 CC1(C)Oc2ccc3ccc(=O)oc3c2[C@@H](O)[C@H]1O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D11 mock treatment 0.472 0.51739 0.7655 0.381 0.4731 0.6791 0.533 0.56945 1.1354 1.4896 0.9745 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D12 mock treatment -0.2 -0.15461 -0.2288 0.259 0.3511 0.504 0.174 0.21045 0.4196 0.4012 0.5776 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D13 compound treatment 0.115 0.16039 0.2373 0.0 0.092104 0.1322 0.088 0.12445 0.2481 0.3566 0.9692 3557863 ACon1_000395 CCC(C)C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D14 compound treatment -0.724 -0.67861 -1.004 -0.105 -0.012896 -0.0185 -0.053 -0.016555 -0.033 -0.6094 -0.6065 3558515 ACon1_000396 C[C@H]1Oc2c(C(CC(=O)O)c3ccccc3)c4OC(C)(C)C=Cc4c(O)c2C(=O)[C@H]1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D15 mock treatment 0.071 0.11639 0.1722 -0.062 0.030104 0.0432 0.105 0.14145 0.282 0.2872 0.8618 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D16 mock treatment 0.25 0.29539 0.437 0.429 0.5211 0.748 0.2 0.23645 0.4714 0.9564 0.9697 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D17 compound treatment 0.231 0.27639 0.4089 -0.053 0.039104 0.0561 -0.056 -0.019555 -0.039 0.246 0.5933 3559665 ACon1_000397 CCC(C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c5ccccc5)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D18 compound treatment 0.548 0.59339 0.8779 0.1 0.1921 0.2758 -0.053 -0.016555 -0.033 0.647 0.7027 3559379 ACon1_000398 O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D19 compound treatment -0.562 -0.51661 -0.7644 -0.095 -0.0028959 -0.0042 -0.174 -0.13755 -0.2743 -0.6021 -0.7414 3559700 ACon1_000399 CO[C@@H]1C[C@@]2(CC=C)[C@H](C)[C@H](OC2=C(OC)C1=O)c3ccc4OCOc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D20 compound treatment 0.306 0.35139 0.5199 0.536 0.6281 0.9016 0.083 0.11945 0.2382 0.9582 0.8975 3552828 ACon1_000400 C[C@]12CC[C@H](C[C@H]2[C@H](CCC3(O)[C@@H]4C[C@@H](CC[C@@]4(C)C=CC3=O)C(=C)C(=O)O)C(=O)C=C1)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D21 compound treatment 0.156 0.20139 0.298 -0.107 -0.014896 -0.0214 0.24 0.27645 0.5512 0.4779 0.7623 3559727 ACon1_000401 COC(=O)CC(C)CC[C@H]1C(=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D22 compound treatment -0.064 -0.018614 -0.0275 0.333 0.4251 0.6102 0.182 0.21845 0.4356 0.5879 0.7836 3558274 ACon1_000402 C[C@@H]1C[C@@H](OC(=O)C)C2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC3=CC(=O)OC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D23 compound treatment -0.228 -0.18261 -0.2702 -0.167 -0.074896 -0.1075 -0.115 -0.078555 -0.1566 -0.3085 -0.934 3553349 ACon1_000403 CC(=O)O[C@H]1CC(=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@@]2(C)C1)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 D24 compound treatment 0.049 0.094386 0.1396 -0.074 0.018104 0.026 0.261 0.29745 0.5931 0.438 0.7183 3554883 ACon1_000404 COc1cc(ccc1O)c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E01 mock treatment 0.167 0.21239 0.3142 0.167 0.2591 0.3719 0.188 0.22445 0.4475 0.6545 0.9897 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E02 mock treatment 0.158 0.20339 0.3009 0.294 0.3861 0.5542 0.333 0.36945 0.7366 0.919 0.9477 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E03 compound treatment 0.15 0.19539 0.2891 0.0 0.092104 0.1322 0.053 0.089445 0.1783 0.3462 0.9498 3557985 ACon1_000405 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OCC3OC(Oc4c(oc5cc(O)cc(O)c5c4=O)c6ccc(O)c(O)c6)C(O)C(O)C3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E04 compound treatment 0.2 0.24539 0.3631 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.3743 0.8767 3557740 ACon1_000406 COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]5[C@H]3C=CO[C@H]5O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H]2OC(=O)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E05 compound treatment -0.15 -0.10461 -0.1548 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.1267 0.3655 3558077 ACon1_000407 O[C@H]1[C@H](O)[C@@H](COC(=O)/C=C/c2ccc(O)c(O)c2)O[C@@H](OCCc3ccc(O)c(O)c3)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E06 compound treatment 0.333 0.37839 0.5598 0.438 0.5301 0.7609 0.2 0.23645 0.4714 1.0347 0.9801 3558242 ACon1_000408 COc1cc2c(=O)c(coc2cc1O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E07 compound treatment 0.174 0.21939 0.3246 0.15 0.2421 0.3475 0.133 0.16945 0.3379 0.5831 0.9996 1524104 ACon1_000409 Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E08 compound treatment 0.2 0.24539 0.3631 0.444 0.5361 0.7696 0.25 0.28645 0.5711 0.9837 0.9599 2060441 ACon1_000410 OC(=O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E09 mock treatment -0.136 -0.090614 -0.1341 -0.056 0.036104 0.0518 -0.2 -0.16355 -0.3261 -0.2358 -0.6615 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E10 mock treatment -0.381 -0.33561 -0.4966 0.286 0.3781 0.5428 0.375 0.41145 0.8204 0.5003 0.4541 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E11 compound treatment 0.238 0.28339 0.4193 0.316 0.4081 0.5858 0.0 0.036445 0.0727 0.6223 0.8594 3614358 ACon1_000411 C[C@H]1CCC[C@@H](O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E12 compound treatment 0.152 0.19739 0.292 0.333 0.4251 0.6102 0.1 0.13645 0.2721 0.678 0.9298 3553963 ACon1_000412 CC1CC(=O)C2=C(C1)C3OC3C4(O)C(O)c5c(O)cccc5C(=O)C24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E13 compound treatment -0.056 -0.010614 -0.0157 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.1556 0.691 2565 ACon1_000413 COC1=CC(=O)OC1(O)C(=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E14 compound treatment 0.222 0.26739 0.3956 0.105 0.1971 0.2829 0.2 0.23645 0.4714 0.664 0.9802 3554186 ACon1_000414 CCC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC3CCC(O3)C(C)C(=O)OC(C)CC4CCC(O4)C(C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E15 compound treatment 0.263 0.30839 0.4563 0.118 0.2101 0.3016 0.125 0.16145 0.3219 0.6234 0.9823 3614360 ACon1_000415 COC1CC(=O)C2(C3C(CC(C)C)NC2=O)C(C=C(C)C3C)/C=C(\C)/CCC(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E16 compound treatment 0.35 0.39539 0.585 0.188 0.2801 0.4021 0.2 0.23645 0.4714 0.8421 0.9882 3559688 ACon1_000416 COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E17 mock treatment 0.3 0.34539 0.511 0.706 0.7981 1.1456 0.188 0.22445 0.4475 1.2149 0.9121 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E18 mock treatment 0.15 0.19539 0.2891 0.188 0.2801 0.4021 0.214 0.25045 0.4994 0.6874 0.9774 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E19 compound treatment 0.105 0.15039 0.2225 0.063 0.1551 0.2226 0.143 0.17945 0.3578 0.4636 0.9728 3557588 ACon1_000417 CC(=CCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(CC=C(C)C)c1C(O)C(=O)O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E20 compound treatment -0.409 -0.36361 -0.538 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 -0.2437 -0.4475 3557280 ACon1_000418 C[C@H]1CC/C=C(\C)/[C@@H](O)/C=C/[C@@](C)(O)\C=C\C(=O)O[C@@H]1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E21 compound treatment 0.1 0.14539 0.2151 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.3196 0.9803 3557796 ACon1_000419 C/C(=C\CC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C)/CC[C@H](O)C(C)(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E22 compound treatment 0.238 0.28339 0.4193 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.4582 0.8784 3554684 ACon1_000420 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@H]3N(CCc4cc(O)c(O)cc34)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E23 compound treatment 0.2 0.24539 0.3631 0.105 0.1971 0.2829 0.063 0.099445 0.1983 0.4874 0.9726 3557854 ACon1_000421 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@]1(C)O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 E24 compound treatment 0.04 0.085386 0.1263 0.167 0.2591 0.3719 -0.056 -0.019555 -0.039 0.2652 0.6718 3559947 ACon1_000422 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@H](C[C@@]31O)OC(=O)/C=C\c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F01 mock treatment 0.238 0.28339 0.4193 0.556 0.6481 0.9303 0.111 0.14745 0.294 0.9489 0.8936 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F02 mock treatment 0.409 0.45439 0.6723 0.368 0.4601 0.6605 0.294 0.33045 0.6589 1.1499 1.0 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F03 compound treatment 0.429 0.47439 0.7019 0.111 0.2031 0.2915 0.133 0.16945 0.3379 0.7686 0.9241 3558066 ACon1_000423 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](OC(=O)/C=C/c6ccccc6)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F04 compound treatment -0.333 -0.28761 -0.4255 -0.25 -0.1579 -0.2267 -0.133 -0.096555 -0.1925 -0.4877 -0.9394 3559407 ACon1_000424 CC1=C2CC([C@@H](O)CC2(C)CCC1)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F05 compound treatment 0.261 0.30639 0.4533 0.125 0.2171 0.3116 0.214 0.25045 0.4994 0.73 0.9825 3559280 ACon1_000425 COc1cc(cc(OC)c1O)c2cc(=O)c3c(O)c(OC)c(OC)cc3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F06 compound treatment 0.273 0.31839 0.4711 0.063 0.1551 0.2226 0.2 0.23645 0.4714 0.6727 0.9574 3555180 ACon1_000426 COc1ccc(CCc2cc(OC)cc(=O)o2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F07 compound treatment 1.095 1.1404 1.6138 0.375 0.4671 0.6705 0.188 0.22445 0.4475 1.5772 0.8743 3559863 ACon1_000427 CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC4=NCCc5cc(OC)c(OC)cc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F08 compound treatment 0.05 0.095386 0.1411 0.063 0.1551 0.2226 -0.067 -0.030555 -0.0609 0.1749 0.6463 3553794 ACon1_000428 CC[C@H](C)/C=C(\C)/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F09 mock treatment 0.136 0.18139 0.2684 0.056 0.1481 0.2126 0.333 0.36945 0.7366 0.703 0.8654 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F10 mock treatment 0.333 0.37839 0.5598 0.333 0.4251 0.6102 0.118 0.15445 0.3079 0.8533 0.9658 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F11 compound treatment 0.182 0.22739 0.3364 0.2 0.2921 0.4193 0.222 0.25845 0.5153 0.7338 0.9854 3554484 ACon1_000429 CN1C(=O)c2ccccc2NC(=O)[C@@]31O[C@@H]3c4cccc(O)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F12 compound treatment 0.195 0.24039 0.3557 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3236 0.8377 3557861 ACon1_000430 CC(=CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F13 compound treatment 0.333 0.37839 0.5598 0.421 0.5131 0.7365 0.375 0.41145 0.8204 1.2221 0.9884 2060491 ACon1_000431 CC(C)CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F14 compound treatment -0.25 -0.20461 -0.3027 -0.056 0.036104 0.0518 0.067 0.10345 0.2063 -0.0258 -0.0697 3552813 ACon1_000432 C[C@@H]1Oc2c(C(CC(=O)O)c3ccccc3)c4OC(C)(C)C=Cc4c(O)c2C(=O)[C@H]1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F15 compound treatment -0.316 -0.27061 -0.4004 -0.312 -0.2199 -0.3157 -0.267 -0.23055 -0.4597 -0.6788 -0.9888 3553624 ACon1_000433 CC(C)CC(=O)O[C@H]1C(CC2O[C@]2(C)C1=O)C(=C)C(=O)/C=C/C(C)(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F16 compound treatment 0.05 0.095386 0.1411 0.118 0.2101 0.3016 0.067 0.10345 0.2063 0.3747 0.9566 3557942 ACon1_000434 CC1CCC2(C)C(CC(=O)C=C2C)C1(C)CC/C(=C\C(=O)O)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F17 mock treatment 0.333 0.37839 0.5598 -0.056 0.036104 0.0518 0.125 0.16145 0.3219 0.539 0.832 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F18 mock treatment 0.0 0.045386 0.0672 0.25 0.3421 0.4911 0.0 0.036445 0.0727 0.3642 0.7271 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F19 compound treatment -0.375 -0.32961 -0.4877 -0.211 -0.1189 -0.1707 0.0 0.036445 0.0727 -0.3381 -0.6481 3559629 ACon1_000435 C/C=C(/C)\C(=O)O[C@H]1C[C@@](C)(O)C(=O)[C@@H](OC(=O)/C(=C\C)/C)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F20 compound treatment 0.05 0.095386 0.1411 0.059 0.1511 0.2169 0.333 0.36945 0.7366 0.632 0.8095 3554672 ACon1_000436 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C)/[C@@H]1CC(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F21 compound treatment 0.81 0.85539 1.2656 0.632 0.7241 1.0394 0.4 0.43645 0.8702 1.8332 0.9885 3559533 ACon1_000437 C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC3=C(C)C(=O)C[C@@H]13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F22 compound treatment 0.091 0.13639 0.2018 -0.75 -0.6579 -0.9444 -0.562 -0.52555 -1.0479 -1.0337 -0.7254 3558196 ACon1_000438 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F23 compound treatment -1.095 -1.0496 -1.553 -0.9 -0.8079 -1.1597 -0.562 -0.52555 -1.0479 -2.1712 -0.9854 3559742 ACon1_000439 C/C=C(/C)\C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(=O)\C(=C\CO)\C)[C@H]1C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 F24 compound treatment -3.118 -3.0726 -4.5461 -2.13 -2.0379 -2.9253 -1.238 -1.2016 -2.3958 -5.6968 -0.9634 1003829 ACon1_000440 CCCCCCC(O)CC=CCCCCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G01 compound treatment 0.148 0.19339 0.2861 0.045 0.1371 0.1968 0.118 0.15445 0.3079 0.4566 0.9838 3557821 ACon1_000441 OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc4ccc(O)cc4)[C@H](O[C@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@@H]2O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G02 compound treatment 0.182 0.22739 0.3364 0.125 0.2171 0.3116 0.067 0.10345 0.2063 0.4932 0.9809 1119359 ACon1_000442 COc1cc2ccc(=O)oc2c(O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G03 mock treatment 0.591 0.63639 0.9416 0.188 0.2801 0.4021 0.188 0.22445 0.4475 1.0341 0.9255 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G04 mock treatment 0.13 0.17539 0.2595 0.063 0.1551 0.2226 0.143 0.17945 0.3578 0.4849 0.9799 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G05 compound treatment 0.478 0.52339 0.7744 0.056 0.1481 0.2126 0.214 0.25045 0.4994 0.8581 0.9075 3557908 ACon1_000443 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C)/[C@@H]1CC(=O)OCCc3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G06 compound treatment 0.68 0.72539 1.0732 0.167 0.2591 0.3719 0.682 0.71845 1.4325 1.6614 0.9088 3552802 ACon1_000444 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(coc3c2)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G07 compound treatment 0.385 0.43039 0.6368 0.176 0.2681 0.3849 0.313 0.34945 0.6968 0.9921 0.9733 3558163 ACon1_000445 CC1(C)O[C@@]2(C)CC[C@@H]1CC2OC3OC(CO)C(O)C(O)C3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G08 compound treatment -0.192 -0.14661 -0.2169 -0.1 -0.0078959 -0.0113 0.0 0.036445 0.0727 -0.0898 -0.3922 3614356 ACon1_000446 COc1c(O)cc2C(O)C(C)OC(=O)c3c(O)c(OC)c(O)c(O)c3C(O)C(C)OC(=O)c2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G09 compound treatment 1.188 1.2334 1.6743 0.75 0.8421 1.2088 0.294 0.33045 0.6589 2.045 0.9434 1658516 ACon1_000447 CC(C)(O)C(O)COc1c2ccoc2cc3oc(=O)ccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G10 compound treatment 0.44 0.48539 0.7182 0.15 0.2421 0.3475 0.06 0.096445 0.1923 0.7263 0.885 3614362 ACon1_000448 CC(=CCC/C(=C/CCC1(C)Oc2c3CN(C(CCC(=O)O)C(=O)O)C(=O)c3cc(O)c2CC1O)/C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G11 compound treatment 0.286 0.33139 0.4903 0.158 0.2501 0.359 0.211 0.24745 0.4934 0.7752 0.9904 3553707 ACon1_000449 CC(CCC1C(C)(O)C(=O)C=C2C(C)(C)CCCC12C)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G12 compound treatment 0.276 0.32139 0.4755 0.15 0.2421 0.3475 0.182 0.21845 0.4356 0.7267 0.992 3554773 ACon1_000450 COc1c(O)ccc2oc3c(OC)c4OC5(C)CCCC(O5)c4c(O)c3c(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G13 compound treatment 0.15 0.19539 0.2891 0.07 0.1621 0.2327 -0.053 -0.016555 -0.033 0.2822 0.7574 3553974 ACon1_000451 CC1CC(=O)OC(C)C(O)/C=C/C(=O)OC(C)C(O)/C=C/C(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G14 compound treatment -0.095 -0.049614 -0.0734 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.1737 0.5449 3555129 ACon1_000452 COc1ccc(cc1)C2(O)C(O)C(=O)Nc3ccccc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G15 compound treatment 0.05 0.095386 0.1411 0.118 0.2101 0.3016 0.133 0.16945 0.3379 0.4507 0.95 3557302 ACon1_000453 CC(=O)NCCc1ccc(O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G16 compound treatment 0.143 0.18839 0.2787 0.176 0.2681 0.3849 0.071 0.10745 0.2142 0.5068 0.9723 3559689 ACon1_000454 CO[C@H]1C[C@@H]2N3CC(O)[C@@]2(C=C1)c4cc5OCOc5cc4C3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G17 compound treatment 0.429 0.47439 0.7019 0.25 0.3421 0.4911 0.2 0.23645 0.4714 0.9609 0.9828 3557386 ACon1_000455 CC1CCCC2OC2C(=O)c3c(O)cc(O)cc3CC(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G18 compound treatment 0.409 0.45439 0.6723 0.167 0.2591 0.3719 0.286 0.32245 0.6429 0.9741 0.9723 3553155 ACon1_000456 C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@H]2O)c3ccc4C(=O)C5=C(C=C[C@]6(O)C[C@@](C)(O)CC(=O)[C@]56O)C(=O)c4c3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G19 mock treatment 0.429 0.47439 0.7019 0.125 0.2171 0.3116 0.2 0.23645 0.4714 0.8573 0.9514 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G20 mock treatment 0.136 0.18139 0.2684 0.438 0.5301 0.7609 0.2 0.23645 0.4714 0.8665 0.9272 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G21 compound treatment 0.043 0.088386 0.1308 0.474 0.5661 0.8126 0.294 0.33045 0.6589 0.9251 0.8774 3554304 ACon1_000457 CCCCCCCCCCC1C(=O)OC(C(=O)O)C1(O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G22 compound treatment 0.682 0.72739 1.0762 0.579 0.6711 0.9633 0.438 0.47445 0.946 1.7237 0.9983 1059159 ACon1_000458 COC(=O)C1=COC(C)C2CN3CCC4(C3CC21)C(=O)Nc5ccccc54 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G23 compound treatment -0.227 -0.18161 -0.2687 -0.053 0.039104 0.0561 -0.056 -0.019555 -0.039 -0.1452 -0.5238 3557966 ACon1_000459 CC(=CCc1c(O)ccc2c(=O)c(coc12)c3ccc(O)cc3)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 G24 compound treatment 0.081 0.12639 0.187 0.286 0.3781 0.5428 0.222 0.25845 0.5153 0.7188 0.9318 3554685 ACon1_000460 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@H](O)C[C@]3(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H01 compound treatment 0.077 0.12239 0.1811 0.211 0.3031 0.4351 0.522 0.55845 1.1135 0.9986 0.8259 3559300 ACon1_000461 C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC[C@@H]6C7[C@@](C)(O)[C@@H](CC=C(C)C)O[C@@]7(O)[C@H](O)[C@]65C)C3(C)C)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H02 compound treatment 0.276 0.32139 0.4755 0.263 0.3551 0.5097 0.105 0.14145 0.282 0.7317 0.973 3559819 ACon1_000462 C/C=C(\C)/C(=O)O[C@@H]1C[C@@](C)(O)C(=O)C[C@@H](O)\C(=C\[C@H]2OC(=O)C(=C)[C@@H]21)\C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H03 mock treatment -0.207 -0.16161 -0.2391 -0.25 -0.1579 -0.2267 -0.05 -0.013555 -0.027 -0.2845 -0.8607 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H04 mock treatment 0.37 0.41539 0.6146 0.333 0.4251 0.6102 -0.2 -0.16355 -0.3261 0.5189 0.5607 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H05 compound treatment 0.017 0.062386 0.0923 0.0 0.092104 0.1322 -0.095 -0.058555 -0.1168 0.0622 0.3125 3557937 ACon1_000463 COc1ccc(cc1)c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H06 compound treatment 0.212 0.25739 0.3808 0.3 0.3921 0.5628 0.196 0.23245 0.4635 0.8124 0.9876 3559369 ACon1_000464 CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC43C)C12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H07 compound treatment 0.606 0.65139 0.9638 -0.095 -0.0028959 -0.0042 0.16 0.19645 0.3917 0.7802 0.7499 3059949 ACon1_000465 CC(=O)NCCc1c[nH]c2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H08 compound treatment 0.229 0.27439 0.406 -0.087 0.0051041 0.0073 0.083 0.11945 0.2382 0.3761 0.799 3553802 ACon1_000466 CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@H]([C@@H]3C2=CO1)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H09 compound treatment 0.213 0.25839 0.3823 0.061 0.1531 0.2198 0.378 0.41445 0.8264 0.8247 0.8805 3553991 ACon1_000467 Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H10 compound treatment -0.104 -0.058614 -0.0867 0.235 0.3271 0.4695 -0.043 -0.0065547 -0.0131 0.2135 0.4469 3557512 ACon1_000468 COc1cc(cc(OC)c1O)C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H11 compound treatment -0.607 -0.56161 -0.8309 -0.514 -0.4219 -0.6056 -0.478 -0.44155 -0.8804 -1.3377 -0.9882 3557927 ACon1_000469 CCC/C=C/1\OC(=O)C2=C1CCC(O)C2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H12 compound treatment 0.811 0.85639 1.2671 0.531 0.6231 0.8944 0.818 0.85445 1.7037 2.2316 0.9686 3558562 ACon1_000470 COc1cc2ccc(=O)oc2cc1OCC=C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H13 compound treatment 0.385 0.43039 0.6368 0.621 0.7131 1.0236 0.0 0.036445 0.0727 1.0006 0.8285 3554565 ACon1_000471 COC(=O)[C@]12C(=O)C(C)C(=O)[C@]2(C)C(=C[C@H]3[C@]4(C)CC[C@H](OC(=O)C)C(C)(C)[C@H]4CC[C@@]31C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H14 compound treatment 0.208 0.25339 0.3749 0.25 0.3421 0.4911 0.214 0.25045 0.4994 0.7883 0.9923 3558607 ACon1_000472 COc1c2CC(Oc2cc3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c13)C(C)(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H15 compound treatment 0.143 0.18839 0.2787 0.176 0.2681 0.3849 0.125 0.16145 0.3219 0.569 0.9913 3555928 ACon1_000473 Oc1cc2O/C(=C\c3cc(O)c(O)c(O)c3)/C(=O)c2c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H16 compound treatment 0.043 0.088386 0.1308 -0.187 -0.094896 -0.1362 0.059 0.095445 0.1903 0.1067 0.3981 3554273 ACon1_000474 CCCCCC[C@H](O)[C@@H]1C[C@@H](O)C2=C(O1)[C@@H](O)CCC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H17 compound treatment -0.318 -0.27261 -0.4033 0.118 0.2101 0.3016 0.0 0.036445 0.0727 -0.0168 -0.033 3554214 ACon1_000475 CCCC#CC#CCCCCCCCCCCC(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H18 compound treatment 0.458 0.50339 0.7448 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.6461 0.8008 3554824 ACon1_000476 COc1cc(=O)oc(c1C)[C@@]2(C)O[C@H]2/C(=C\C(=C\[C@@]3(C)O[C@@H](C)[C@]4(C)OC43)\C)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H19 mock treatment 0.083 0.12839 0.19 0.176 0.2681 0.3849 0.25 0.28645 0.5711 0.6616 0.9261 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H20 mock treatment -0.042 0.0033863 0.005 0.158 0.2501 0.359 0.25 0.28645 0.5711 0.5399 0.8003 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H21 compound treatment -1.944 -1.8986 -2.8091 -1.333 -1.2409 -1.7813 -0.95 -0.91355 -1.8215 -3.7019 -0.9762 3559440 ACon1_000477 COc1c(OC)c2c(C)cccc2oc1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H22 compound treatment -0.423 -0.37761 -0.5587 -0.15 -0.057896 -0.0831 -0.085 -0.048555 -0.0968 -0.4264 -0.7441 3553645 ACon1_000478 CC(C)CC1NC(=O)C23C1C(C)C(=CC3/C=C(\C)/CCC(O)C(O)/C=C/C2=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H23 compound treatment 0.857 0.90239 1.3351 0.895 0.9871 1.4169 0.789 0.82545 1.6459 2.5391 0.996 3553179 ACon1_000479 CC(=C)C(=O)O[C@H]1CC(=C)C2C[C@H](O)[C@](O)(CO)C2[C@H]3OC(=O)C(=C)[C@@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 H24 compound treatment 0.517 0.56239 0.8321 0.167 0.2591 0.3719 0.4 0.43645 0.8702 1.1976 0.9503 3558419 ACon1_000480 CC(=O)O[C@H]1C(=C)C2C[C@]31CCC4[C@@](C)(CCC[C@@]4(C)C3CC2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I01 compound treatment 0.263 0.30839 0.4563 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.4737 0.8671 3557823 ACon1_000481 OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I02 compound treatment -0.056 -0.010614 -0.0157 0.056 0.1481 0.2126 0.267 0.30345 0.605 0.463 0.7217 3558086 ACon1_000482 CC1(C)OC2(C)CCC1CC2OC3OC(COC(=O)c4cc(O)c(O)c(O)c4)C(O)C(O)C3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I03 compound treatment 0.278 0.32339 0.4785 0.25 0.3421 0.4911 0.063 0.099445 0.1983 0.6742 0.9447 3557594 ACon1_000483 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OC[C@H]3O[C@@H](Oc4c(oc5cc(O)cc(O)c5c4=O)c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I04 compound treatment -0.65 -0.60461 -0.8946 -0.294 -0.2019 -0.2898 -0.333 -0.29655 -0.5913 -1.0252 -0.9229 3554871 ACon1_000484 COc1cc(cc2OCOc21)[C@H](OC(=O)/C(=C\C)/C)[C@@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)/C(=C\C)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I05 mock treatment 0.143 0.18839 0.2787 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.4176 0.8877 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I06 mock treatment 0.2 0.24539 0.3631 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.6368 0.9974 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I07 compound treatment 0.048 0.093386 0.1382 -0.125 -0.032896 -0.0472 0.267 0.30345 0.605 0.4018 0.6456 3554216 ACon1_000485 CCCC(=O)O[C@@H]1C[C@@](C)(OC(=O)C)C2C[C@H](OC(=O)/C(=C/C)/C)C(=C2[C@H]3OC(=O)[C@](C)(O)[C@@]31O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I08 compound treatment 0.217 0.26239 0.3882 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.5444 0.9748 3558194 ACon1_000486 CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I09 compound treatment 0.381 0.42639 0.6309 0.412 0.5041 0.7236 0.333 0.36945 0.7366 1.2073 0.9977 3553540 ACon1_000487 CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I10 compound treatment 0.333 0.37839 0.5598 0.235 0.3271 0.4695 0.267 0.30345 0.605 0.9436 0.9947 3552799 ACon1_000488 C[C@@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I11 compound treatment -0.19 -0.14461 -0.214 0.158 0.2501 0.359 0.0 0.036445 0.0727 0.1257 0.2963 3553147 ACon1_000489 C[C@H]1CCC[C@H]2C[C@@]3(O)OC(=O)C(=C3C[C@]12C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I12 compound treatment 0.08 0.12539 0.1855 0.111 0.2031 0.2915 0.158 0.19445 0.3877 0.4993 0.9613 3554781 ACon1_000490 COc1c2C(=O)OCc2c(C)c3OC4(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C4Cc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I13 compound treatment 0.105 0.15039 0.2225 0.0 0.092104 0.1322 0.059 0.095445 0.1903 0.3147 0.9795 3559698 ACon1_000491 C[C@H]1C[C@@]2(O)[C@H]([C@H]1O)[C@@H](O)C(=C)[C@H](O)C[C@H]3[C@@H](/C=C(\C)/C2=O)C3(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I14 compound treatment 0.056 0.10139 0.15 0.056 0.1481 0.2126 0.067 0.10345 0.2063 0.3284 0.9892 3614364 ACon1_000492 CC1OC(=O)C23C(=C)C4(C)OC(=O)C31OC4C5=C(CO)C6(CCC52C)C(O)CC(=O)OC6(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I15 compound treatment 0.056 0.10139 0.15 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.2774 0.9852 3553199 ACon1_000493 CC(=CCc1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)O)c1O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I16 compound treatment 0.6 0.64539 0.9549 0.5 0.5921 0.8499 0.467 0.50345 1.0038 1.6216 0.9977 3185114 ACon1_000494 CC[C@]1(C=CCN2CC[C@]3([C@H]4N(C)c5cc(OC)ccc53)[C@@H]21)[C@@H](OC(=O)C)[C@]4(O)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I17 compound treatment -0.095 -0.049614 -0.0734 -0.118 -0.025896 -0.0372 -0.267 -0.23055 -0.4597 -0.3293 -0.705 3559677 ACon1_000495 C/C(=C\C(=O)O)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I18 compound treatment 0.909 0.95439 1.4121 0.563 0.6551 0.9404 0.533 0.56945 1.1354 2.0137 0.9864 804 ACon1_000496 COc1c(C)c2COC(=O)c2c(O)c1C/C=C(\C)/CCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I19 compound treatment 0.286 0.33139 0.4903 0.125 0.2171 0.3116 0.2 0.23645 0.4714 0.7352 0.9826 3557626 ACon1_000497 COc1ccc(CCC(=O)O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I20 compound treatment 0.727 0.77239 1.1428 0.176 0.2681 0.3849 0.143 0.17945 0.3578 1.0886 0.8654 3557415 ACon1_000498 COC(=O)C[C@@H]1C[C@@H](C)C2C([C@@H]1O)C(=O)c3c(O)c4C5CC(O)C(O)(C(C)O5)c4c(O)c3C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I21 mock treatment 0.3 0.34539 0.511 0.389 0.4811 0.6906 0.2 0.23645 0.4714 0.9659 0.9857 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I22 mock treatment -0.05 -0.0046137 -0.0068 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.2675 0.7371 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I23 compound treatment -0.045 3.8632E-4 6.0E-4 0.333 0.4251 0.6102 0.105 0.14145 0.282 0.5155 0.7668 3557848 ACon1_000499 O[C@@H]1[C@@H](O)[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)O[C@@H]([C@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 I24 compound treatment 0.032 0.077386 0.1145 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.4146 0.8246 3557958 ACon1_000500 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3C1CCC3(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J01 compound treatment 0.0 0.045386 0.0672 0.05 0.1421 0.204 0.267 0.30345 0.605 0.5059 0.7879 3554282 ACon1_000501 CCCCCCC(O)CCCCCC/C=C/[C@H](OC(=O)C)[C@@H](O)[C@H](O)[C@H](N)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J02 compound treatment 0.429 0.47439 0.7019 0.167 0.2591 0.3719 0.267 0.30345 0.605 0.9693 0.9707 831700 ACon1_000502 CC(O)(CC(=O)O)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J03 compound treatment 0.15 0.19539 0.2891 -0.111 -0.018896 -0.0271 0.067 0.10345 0.2063 0.2703 0.759 3559146 ACon1_000503 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccccc6)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J04 compound treatment 0.45 0.49539 0.733 0.556 0.6481 0.9303 0.2 0.23645 0.4714 1.2325 0.9668 3559332 ACon1_000504 CC1C2CCC3(C)C(O)CC=C(C)C3C2OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J05 mock treatment -0.636 -0.59061 -0.8738 0.105 0.1971 0.2829 0.0 0.036445 0.0727 -0.2992 -0.3247 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J06 mock treatment 0.0 0.045386 0.0672 0.294 0.3861 0.5542 0.0 0.036445 0.0727 0.4007 0.7117 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J07 compound treatment 0.348 0.39339 0.582 0.278 0.3701 0.5313 0.2 0.23645 0.4714 0.915 0.9964 3559937 ACon1_000505 C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CCC6=C5CC[C@]7(CCC(C)(C)C[C@@H]67)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C3(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J08 compound treatment -0.05 -0.0046137 -0.0068 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.1632 0.7133 3558531 ACon1_000506 O[C@H]1[C@@H](C[C@](C[C@H]1OC(=O)/C=C/c2ccc(O)c(O)c2)(OC(=O)/C=C/c3ccc(O)c(O)c3)C(=O)O)OC(=O)/C=C/c4ccc(O)c(O)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J09 compound treatment 0.143 0.18839 0.2787 0.158 0.2501 0.359 0.438 0.47445 0.946 0.9144 0.8712 2060122 ACon1_000507 CC1(C)Oc2cc3oc(=O)ccc3cc2C=C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J10 compound treatment 0.286 0.33139 0.4903 0.381 0.4731 0.6791 0.25 0.28645 0.5711 1.0049 0.9912 3558561 ACon1_000508 COc1cc2ccc(=O)oc2cc1OCC3OC3(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J11 compound treatment 0.227 0.27239 0.403 -0.053 0.039104 0.0561 0.25 0.28645 0.5711 0.5948 0.8482 3552721 ACon1_000509 C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@]31Cc4c(O3)c5CNC(=O)c5cc4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J12 compound treatment -0.543 -0.49761 -0.7362 -0.409 -0.3169 -0.4549 0.05 0.086445 0.1724 -0.5882 -0.6666 3555910 ACon1_000510 OC[C@H]1O[C@@H](Oc2cccc3cc4COC(=O)c4c(O)c23)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J13 compound treatment 0.421 0.46639 0.69 0.368 0.4601 0.6605 0.294 0.33045 0.6589 1.1601 0.9998 154 ACon1_000511 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]3C[C@@H]4C[C@@]32CC[C@]4(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J14 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.2296 0.9272 3554559 ACon1_000512 COC(=O)[C@]1(C)OC(=O)[C@@H]2[C@](C)(C(=C)C[C@]3(O)[C@@]4(C)CCC(=O)C(C)(C)C4=C(O)C(=O)[C@@]23C)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J15 compound treatment 0.05 0.095386 0.1411 0.222 0.3141 0.4509 0.063 0.099445 0.1983 0.4563 0.8905 1038770 ACon1_000513 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3ccc(OC)c(OC)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J16 compound treatment 0.25 0.29539 0.437 0.211 0.3031 0.4351 0.133 0.16945 0.3379 0.6986 0.9935 3558004 ACon1_000514 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3CC=C(COC(=O)/C=C/c4ccccc4)[C@H]32)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J17 compound treatment 0.182 0.22739 0.3364 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.4564 0.943 3552617 ACon1_000515 C[C@@H]1[C@@H](C[C@]23COC(=O)C3=CCC[C@@H]2[C@@]1(C)CC(OC(=O)C)c4ccoc4)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J18 compound treatment 0.0 0.045386 0.0672 0.118 0.2101 0.3016 0.2 0.23645 0.4714 0.4851 0.8606 1062454 ACon1_000516 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J19 compound treatment 0.455 0.50039 0.7403 0.056 0.1481 0.2126 0.2 0.23645 0.4714 0.8224 0.9106 3559776 ACon1_000517 CCOC(=O)C1C(=O)C(=O)Nc2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J20 compound treatment -0.55 -0.50461 -0.7466 -0.353 -0.2609 -0.3745 -0.133 -0.096555 -0.1925 -0.7584 -0.8848 3554280 ACon1_000518 CCCCCCC(C)C/C(=C\C(CO)\C=C(/C)\C=C\C(O)C(C)(C)c1cc(O)c([C@H]2O[C@@H](CO)C[C@@H](O)[C@@H]2O)c(=O)o1)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J21 mock treatment 0.095 0.14039 0.2077 0.263 0.3551 0.5097 0.2 0.23645 0.4714 0.6864 0.9471 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J22 mock treatment 0.095 0.14039 0.2077 0.0 0.092104 0.1322 0.118 0.15445 0.3079 0.374 0.9487 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J23 compound treatment 0.091 0.13639 0.2018 0.1 0.1921 0.2758 0.063 0.099445 0.1983 0.3902 0.9877 3554751 ACon1_000519 COC1=CC(=O)O[C@@H](CCc2ccccc2)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 J24 compound treatment 0.548 0.59339 0.8779 0.286 0.3781 0.5428 0.053 0.089445 0.1783 0.9232 0.8814 3558337 ACon1_000520 O[C@@H]1C=C(C[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K01 compound treatment 0.304 0.34939 0.5169 0.027 0.1191 0.171 -0.368 -0.33155 -0.6611 0.0155 0.0181 3557834 ACon1_000521 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]2OC(=O)/C=C/c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K02 compound treatment 0.091 0.13639 0.2018 0.167 0.2591 0.3719 0.267 0.30345 0.605 0.6806 0.9218 3558087 ACon1_000522 OCC1OC(Oc2cc(O)c(C(=O)O)c(/C=C/c3ccccc3)c2)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K03 compound treatment 0.273 0.31839 0.4711 0.294 0.3861 0.5542 0.067 0.10345 0.2063 0.711 0.9405 3558017 ACon1_000523 COc1cc(O)c2c(=O)c(OC3OC(CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)C(O)C3O)c(oc2c1)c6ccc(O)cc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K04 compound treatment -0.227 -0.18161 -0.2687 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.0449 0.1219 3554289 ACon1_000524 CCCCCCCC(=O)O[C@H]1[C@H](OC(=O)/C(=C/C)/C)C(=C2[C@H]3OC(=O)[C@](C)(O)[C@]3(O)[C@@H](C[C@@](C)(OC(=O)C)[C@H]12)OC(=O)C(C)CC)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K05 compound treatment 0.619 0.66439 0.983 0.294 0.3861 0.5542 0.2 0.23645 0.4714 1.1597 0.9483 3558061 ACon1_000525 CC1CC(O)C2C(OC(=O)C2=C)C3=C(C)C(=O)CC13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K06 compound treatment 0.5 0.54539 0.8069 0.294 0.3861 0.5542 0.286 0.32245 0.6429 1.1571 0.9879 3555625 ACon1_000526 O[C@H]1[C@H](O)[C@@H](COC(=O)c2ccccc2)O[C@@H](Oc3ccc(O)cc3COC(=O)C4(O)C=CCCC4=O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K07 mock treatment -0.143 -0.097614 -0.1444 0.176 0.2681 0.3849 0.2 0.23645 0.4714 0.411 0.6571 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K08 mock treatment 0.227 0.27239 0.403 0.25 0.3421 0.4911 0.133 0.16945 0.3379 0.7113 0.9885 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K09 compound treatment 0.545 0.59039 0.8735 0.5 0.5921 0.8499 0.375 0.41145 0.8204 1.4687 0.9997 3559841 ACon1_000527 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H](COC(=O)C)[C@@H](O)[C@@H](O)[C@H]5O)c(O)c3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K10 compound treatment 0.286 0.33139 0.4903 0.211 0.3031 0.4351 0.059 0.095445 0.1903 0.6442 0.9437 3554769 ACon1_000528 COc1c(O)cc2C(O)C(C)OC(=O)c2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K11 compound treatment -0.125 -0.079614 -0.1178 0.0 0.092104 0.1322 0.278 0.31445 0.627 0.3703 0.5684 3557888 ACon1_000529 OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K12 compound treatment -0.286 -0.24061 -0.356 0.0 0.092104 0.1322 0.1 0.13645 0.2721 0.0279 0.0597 3614365 ACon1_000530 CC1(CO)CCCC2(C)C1C(=O)CC3=C2COC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K13 compound treatment 0.875 0.92039 1.3618 0.286 0.3781 0.5428 0.579 0.61545 1.2271 1.8081 0.9458 3559595 ACon1_000531 C/C/1=C\CC[C@@]2(C)O[C@@H]2C[C@H]3[C@H](C1)OC(=O)C3=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K14 compound treatment 0.5 0.54539 0.8069 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.6762 0.7853 3557305 ACon1_000532 COc1cc(O)cc(C(=O)O)c1Oc2cc(C)cc(O)c2C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K15 mock treatment 0.045 0.090386 0.1337 0.176 0.2681 0.3849 0.133 0.16945 0.3379 0.4945 0.9342 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K16 mock treatment 0.045 0.090386 0.1337 0.063 0.1551 0.2226 0.2 0.23645 0.4714 0.4779 0.888 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K17 compound treatment 0.455 0.50039 0.7403 0.294 0.3861 0.5542 0.333 0.36945 0.7366 1.1727 0.9919 3614366 ACon1_000533 CC(C)CC1NC(=O)C(C)NC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K18 compound treatment 0.273 0.31839 0.4711 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.4881 0.8653 3559135 ACon1_000534 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K19 compound treatment 0.571 0.61639 0.912 0.176 0.2681 0.3849 0.2 0.23645 0.4714 1.0209 0.9312 3557598 ACon1_000535 COc1c(O)cc2oc(c(OC)c(=O)c2c1O)c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K20 compound treatment -0.095 -0.049614 -0.0734 -0.062 0.030104 0.0432 -0.067 -0.030555 -0.0609 -0.0526 -0.5023 3558949 ACon1_000536 C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K21 compound treatment 0.348 0.39339 0.582 0.474 0.5661 0.8126 0.563 0.59945 1.1952 1.4953 0.9597 3552947 ACon1_000537 C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K22 compound treatment 0.227 0.27239 0.403 0.0 0.092104 0.1322 0.211 0.24745 0.4934 0.5939 0.9127 1092498 ACon1_000538 OCC(O)c1nc(CO)cc2c3ccccc3[nH]c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K23 mock treatment 0.154 0.19939 0.295 0.25 0.3421 0.4911 0.118 0.15445 0.3079 0.6316 0.9712 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 K24 mock treatment 0.188 0.23339 0.3453 0.273 0.3651 0.5241 0.0 0.036445 0.0727 0.5439 0.8609 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L01 compound treatment 0.115 0.16039 0.2373 -0.13 -0.037896 -0.0544 0.125 0.16145 0.3219 0.2915 0.7221 3554760 ACon1_000539 COc1c(CO)c(O)cc2C(O)CCC(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L02 compound treatment 0.48 0.52539 0.7773 0.25 0.3421 0.4911 0.267 0.30345 0.605 1.0816 0.9827 3559718 ACon1_000540 C[C@H]1C[C@H](O)C[C@H]2[C@H](OC(=O)C=C(C)C)[C@H](O)[C@H](C[C@]12C)C(=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L03 compound treatment -0.045 3.8632E-4 6.0E-4 0.471 0.5631 0.8083 0.2 0.23645 0.4714 0.7392 0.79 3558002 ACon1_000541 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccccc6)[C@H](OC(=O)/C=C/c7ccccc7)[C@H]1OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L04 compound treatment 1.091 1.1364 1.6111 2.882 2.9741 2.2693 2.4 2.4364 2.9288 3.9313 0.973 3559482 ACon1_000542 C/C=C(\C)/C(=O)O[C@@H]1C\C(=C\CC\C(=C\[C@H]2OC(=O)C(=C)C21)\C)\C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L05 compound treatment 0.391 0.43639 0.6457 0.111 0.2031 0.2915 0.143 0.17945 0.3578 0.7477 0.9421 592 ACon1_000543 Oc1ccc(cc1)c2coc3cc(O)ccc3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L06 compound treatment 0.4 0.44539 0.659 0.059 0.1511 0.2169 0.2 0.23645 0.4714 0.7779 0.9274 3614367 ACon1_000544 C[C@H]1[C@H](O)CCC2=CC(=O)[C@H](C[C@]12C)C(=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L07 mock treatment 0.25 0.29539 0.437 0.222 0.3141 0.4509 0.25 0.28645 0.5711 0.8424 0.9924 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L08 mock treatment 0.28 0.32539 0.4814 -0.067 0.025104 0.036 0.313 0.34945 0.6968 0.701 0.827 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L09 compound treatment 0.364 0.40939 0.6057 0.4 0.4921 0.7064 0.727 0.76345 1.5222 1.6364 0.9172 1024930 ACon1_000545 COc1c2C=CC(C)(C)Oc2cc3oc(=O)ccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L10 compound treatment -0.074 -0.028614 -0.0423 0.35 0.4421 0.6346 0.111 0.14745 0.294 0.5117 0.7303 3558539 ACon1_000546 OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L11 compound treatment 0.033 0.078386 0.116 0.316 0.4081 0.5858 0.316 0.35245 0.7027 0.8109 0.8793 3557749 ACon1_000547 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L12 compound treatment 0.273 0.31839 0.4711 0.0 0.092104 0.1322 -0.095 -0.058555 -0.1168 0.2809 0.5584 3555408 ACon1_000548 CSC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@H]23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L13 compound treatment 0.154 0.19939 0.295 -0.105 -0.012896 -0.0185 0.063 0.099445 0.1983 0.2741 0.7701 1010501 ACon1_000549 Cn1c(=O)n(C)c2c(=O)n(C)c(=O)n(C)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L14 compound treatment 0.261 0.30639 0.4533 0.313 0.4051 0.5815 0.533 0.56945 1.1354 1.253 0.9255 3558008 ACon1_000550 COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C[C@@H](O)[C@@H]2O)C(=O)O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L15 mock treatment 0.174 0.21939 0.3246 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.4516 0.8877 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L16 mock treatment 2.565 2.6104 2.226 5.444 5.5361 2.611 5.625 5.6614 3.6126 4.8783 0.9791 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L17 compound treatment 0.24 0.28539 0.4222 0.143 0.2351 0.3375 0.286 0.32245 0.6429 0.8098 0.9641 2060138 ACon1_000551 C[C@]1([C@H]2[C@H](C(=O)O)[C@]3(CC(=C)[C@@]4(O)C3)[C@@H](CC4)[C@]52OC1=O)[C@@H](O)C=C5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L18 compound treatment 0.167 0.21239 0.3142 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.3461 0.896 3558019 ACon1_000552 CC1C2CC3C(CCC(=O)C)C3(C)CC2OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L19 compound treatment -0.64 -0.59461 -0.8798 -0.222 -0.1299 -0.1865 -0.375 -0.33855 -0.675 -1.0053 -0.894 3559721 ACon1_000553 C/C(=C\CO)/C(=O)O[C@@H]1C\C(=C\CC[C@@]2(C)OC2[C@H]3OC(=O)C(=C)C31)\C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L20 compound treatment -0.037 0.0083863 0.0124 -0.065 0.027104 0.0389 0.105 0.14145 0.282 0.1925 0.6754 3558114 ACon1_000554 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(COC(=O)/C=C/c5ccccc5)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L21 compound treatment -0.529 -0.48361 -0.7155 0.45 0.5421 0.7782 0.0 0.036445 0.0727 0.0781 0.0737 3553337 ACon1_000555 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@]2(C)[C@@H](CC3[C@H](OC(=O)C3=C)[C@H]2C1=C)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L22 compound treatment 1.107 1.1524 1.6219 0.316 0.4081 0.5858 0.333 0.36945 0.7366 1.6999 0.9065 3558119 ACon1_000556 COc1ccc(/C=C/C(=O)OC2CC(C)(O)C3C(OC4OC(CO)C(O)C(O)C4O)OC=CC23O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L23 mock treatment -0.1 -0.054614 -0.0808 -0.25 -0.1579 -0.2267 -0.158 -0.12155 -0.2424 -0.3174 -0.9295 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 L24 mock treatment 0.362 0.40739 0.6027 0.286 0.3781 0.5428 0.2 0.23645 0.4714 0.9335 0.9951 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M01 compound treatment 0.316 0.36139 0.5347 0.15 0.2421 0.3475 0.118 0.15445 0.3079 0.6871 0.9703 3557875 ACon1_000557 CC(CCc1ccc(O)cc1)O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M02 compound treatment -0.056 -0.010614 -0.0157 0.118 0.2101 0.3016 0.063 0.099445 0.1983 0.2795 0.7737 3558144 ACon1_000558 Cc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M03 compound treatment 0.158 0.20339 0.3009 0.063 0.1551 0.2226 0.063 0.099445 0.1983 0.4168 0.9838 3557783 ACon1_000559 O[C@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M04 compound treatment 0.19 0.23539 0.3483 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3194 0.8414 353 ACon1_000560 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M05 compound treatment -0.086 -0.040614 -0.0601 -0.24 -0.1479 -0.2123 -0.217 -0.18055 -0.36 -0.3651 -0.8647 3555963 ACon1_000561 OCC1OC(OC(=O)c2c(O)cc(O)cc2/C=C/c3ccccc3)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M06 compound treatment 0.333 0.37839 0.5598 0.111 0.2031 0.2915 0.533 0.56945 1.1354 1.1471 0.883 3557538 ACon1_000562 CC1CC2OC(=O)C(=C)C2CC3OC31/C=C/C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M07 compound treatment 0.25 0.29539 0.437 -0.062 0.030104 0.0432 0.133 0.16945 0.3379 0.4723 0.8524 3558167 ACon1_000563 CCCCCC(=O)OC1C(OC(=O)/C(=C/C)/C)C(=C2C3OC(=O)C(C)(O)C3(O)C(CC(C)(OC(=O)C)C12)OC(=O)CCC)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M08 compound treatment 0.364 0.40939 0.6057 0.118 0.2101 0.3016 0.071 0.10745 0.2142 0.6475 0.9123 3558079 ACon1_000564 CC(=O)O[C@@]1(C)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M09 mock treatment 0.286 0.33139 0.4903 0.222 0.3141 0.4509 0.2 0.23645 0.4714 0.8156 0.9994 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M10 mock treatment -0.048 -0.0026137 -0.0039 0.167 0.2591 0.3719 0.063 0.099445 0.1983 0.327 0.7758 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M11 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.105 0.14145 0.282 0.2779 0.8723 3558160 ACon1_000565 COc1cc(O)c2C(=O)[C@H](O)[C@H](Oc2c1)c3ccc(O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M12 compound treatment -0.138 -0.092614 -0.137 -0.045 0.047104 0.0676 -0.048 -0.011555 -0.023 -0.0534 -0.3454 3614369 ACon1_000566 COc1ccc(C(=O)Oc2ccc(C)c3CC(C)OC(=O)c23)c4CC(C)OC(=O)c14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M13 mock treatment 0.158 0.20339 0.3009 0.105 0.1971 0.2829 0.059 0.095445 0.1903 0.447 0.9828 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M14 mock treatment 0.056 0.10139 0.15 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.358 0.9119 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M15 compound treatment 0.2 0.24539 0.3631 0.0 0.092104 0.1322 0.188 0.22445 0.4475 0.5443 0.9206 3554270 ACon1_000567 CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M16 compound treatment 0.25 0.29539 0.437 0.0 0.092104 0.1322 -0.021 0.015445 0.0308 0.3464 0.757 3559697 ACon1_000568 CC1(C)[C@H](O)CC[C@@]2(C)[C@H](COc3ccc4ccc(=O)oc4c3)C(=C)CC[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M17 compound treatment -0.103 -0.057614 -0.0852 -0.185 -0.092896 -0.1333 0.273 0.30945 0.617 0.23 0.3611 3614370 ACon1_000569 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@H]3O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7[C@@H]8CC(C)(C)C[C@@H](O)[C@]8(C)CC[C@]76C)[C@@]4(C)CO)C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M18 compound treatment 0.286 0.33139 0.4903 0.0 0.092104 0.1322 0.333 0.36945 0.7366 0.7847 0.877 3554688 ACon1_000570 COC(=O)C1=CO[C@@H](OC2OC(CO)C(O)C(O)C2O)[C@H](C=C)[C@@H]1CCOC(=O)c3cc(O)c(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M19 compound treatment 0.455 0.50039 0.7403 0.235 0.3271 0.4695 0.125 0.16145 0.3219 0.8844 0.947 3553705 ACon1_000571 CC(CCC1(O)OC(=O)C=C1C)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M20 compound treatment -0.273 -0.22761 -0.3368 0.0 0.092104 0.1322 -0.071 -0.034555 -0.0689 -0.1579 -0.4287 3559384 ACon1_000572 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@H](C[C@@H]31)OC(=O)C4=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]6[C@@H](C)[C@@H](O)C[C@@H]64 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M21 compound treatment 0.15 0.19539 0.2891 0.294 0.3861 0.5542 0.067 0.10345 0.2063 0.606 0.9206 3557814 ACon1_000573 COc1cc(cc(OC)c1O)C2C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M22 compound treatment 1.045 1.0904 1.5792 0.889 0.9811 1.4083 0.313 0.34945 0.6968 2.1271 0.9548 1023017 ACon1_000574 COc1cc2oc(=O)ccc2cc1CC=C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M23 compound treatment 0.05 0.095386 0.1411 0.263 0.3551 0.5097 0.0 0.036445 0.0727 0.4177 0.7824 3558029 ACon1_000575 COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c4ccc(O)c(OC)c4)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]2O)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 M24 compound treatment 0.038 0.083386 0.1234 0.143 0.2351 0.3375 0.1 0.13645 0.2721 0.4231 0.9389 3559875 ACon1_000576 COc1ccc(cc1)c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N01 compound treatment -0.05 -0.0046137 -0.0068 0.05 0.1421 0.204 0.05 0.086445 0.1724 0.2133 0.7986 3558056 ACon1_000577 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C)/[C@@H]1CC(=O)OCCc3ccc(O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N02 compound treatment -0.4 -0.35461 -0.5247 -0.278 -0.1859 -0.2668 -0.25 -0.21355 -0.4258 -0.7028 -0.9674 2118288 ACon1_000578 CCCC#C/C=C/1\OC(=O)C=C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N03 compound treatment 0.143 0.18839 0.2787 0.211 0.3031 0.4351 0.063 0.099445 0.1983 0.5266 0.9515 3558083 ACon1_000579 CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N04 compound treatment 0.19 0.23539 0.3483 0.222 0.3141 0.4509 0.357 0.39345 0.7845 0.9143 0.943 3553187 ACon1_000580 CC(=CCC/C(=C/COc1cc(=O)oc2cccc(C)c12)/COC(=O)C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N05 compound treatment -0.227 -0.18161 -0.2687 -0.158 -0.065896 -0.0946 -0.062 -0.025555 -0.051 -0.2392 -0.8265 3173763 ACon1_000581 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N06 compound treatment -0.208 -0.16261 -0.2406 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.0772 0.1966 1733214 ACon1_000582 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N07 compound treatment 1.591 1.6364 1.8902 1.059 1.1511 1.6069 1.063 1.0994 2.1279 3.2476 0.9936 1043213 ACon1_000583 COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N08 compound treatment -0.143 -0.097614 -0.1444 0.056 0.1481 0.2126 0.133 0.16945 0.3379 0.2344 0.5522 3558609 ACon1_000584 COc1cc(ccc1O)[C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N09 mock treatment 0.13 0.17539 0.2595 0.095 0.1871 0.2686 0.067 0.10345 0.2063 0.424 0.9938 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N10 mock treatment 0.143 0.18839 0.2787 -0.25 -0.1579 -0.2267 0.313 0.34945 0.6968 0.4323 0.5515 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N11 compound treatment 0.045 0.090386 0.1337 0.0 0.092104 0.1322 0.313 0.34945 0.6968 0.5558 0.7702 3553255 ACon1_000585 CC(=O)CCCC1Cc2cccc(O)c2C(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N12 compound treatment 0.161 0.20639 0.3054 0.286 0.3781 0.5428 0.053 0.089445 0.1783 0.5926 0.9148 3553375 ACon1_000586 CC(=O)OC[C@@]12CCC(=CC2O[C@@H]3[C@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@]1(C)C53CO5)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N13 mock treatment -0.3 -0.25461 -0.3767 0.286 0.3781 0.5428 0.208 0.24445 0.4874 0.3773 0.4595 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N14 mock treatment 0.2 0.24539 0.3631 0.158 0.2501 0.359 0.0 0.036445 0.0727 0.4588 0.8897 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N15 compound treatment -0.952 -0.90661 -1.3414 -0.65 -0.5579 -0.8008 -0.5 -0.46355 -0.9243 -1.7704 -0.9753 1303116 ACon1_000587 Oc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N16 compound treatment -0.19 -0.14461 -0.214 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 -0.1511 -0.5901 3557944 ACon1_000588 C/C(=C\C(=O)O)/CCC1=C(C)CCC2C(C)(C)CCC[C@@]21C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N17 compound treatment 0.348 0.39339 0.582 0.05 0.1421 0.204 0.125 0.16145 0.3219 0.6397 0.9194 3559690 ACon1_000589 COC(=O)C1[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1/C(=C\C)/CN2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N18 compound treatment 0.02 0.065386 0.0967 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.1252 0.9635 3558020 ACon1_000590 OC[C@H]1OC([C@H](O)[C@@H](O)[C@H]1O)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccc(O)c(O)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N19 compound treatment 0.28 0.32539 0.4814 0.176 0.2681 0.3849 0.267 0.30345 0.605 0.8495 0.9835 3559729 ACon1_000591 CC1=CC2(CC1CC=C23)CCC4[C@](C)(CO)[C@H](O)CC[C@]43C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N20 compound treatment -0.048 -0.0026137 -0.0039 0.333 0.4251 0.6102 0.0 0.036445 0.0727 0.392 0.6379 3558252 ACon1_000592 COc1cc2occc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1CCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N21 compound treatment 0.609 0.65439 0.9682 0.35 0.4421 0.6346 0.188 0.22445 0.4475 1.1838 0.9538 3553911 ACon1_000593 CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC(=O)[C@@]2(C)CCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N22 compound treatment 0.095 0.14039 0.2077 0.2 0.2921 0.4193 0.2 0.23645 0.4714 0.6342 0.9548 3558104 ACon1_000594 CC1CC(=O)[C@@]2(O)[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)OCCc4ccc(O)c(O)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N23 compound treatment -0.208 -0.16261 -0.2406 -0.2 -0.1079 -0.1549 0.25 0.28645 0.5711 0.1014 0.1588 3554077 ACon1_000595 Cc1cccc2oc(=O)c3c(O[C@@]4(C[C@]3(C)C=C)OC[C@@]5(C)O[C@H]54)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 N24 compound treatment -3.485 -3.4396 -5.0891 -2.048 -1.9559 -2.8076 -1.053 -1.0166 -2.0269 -5.7294 -0.9308 3558467 ACon1_000596 Oc1cc(O)cc(CCCCCCC/C=C\C/C=C\CC=C)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O01 compound treatment -0.217 -0.17161 -0.2539 0.0 0.092104 0.1322 -0.263 -0.22655 -0.4517 -0.3311 -0.6191 3557850 ACon1_000597 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O02 compound treatment 0.158 0.20339 0.3009 0.294 0.3861 0.5542 0.2 0.23645 0.4714 0.7659 0.9727 3558145 ACon1_000598 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@H]2OC(=O)[C@@]34CCC(C)(C)CC4C5=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O)[C@](C)(C7CC[C@@]6(C)[C@]5(C)CC3)C(=O)O)[C@H](O)[C@H](O)[C@H]1O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O03 compound treatment 0.773 0.81839 1.2108 0.059 0.1511 0.2169 0.2 0.23645 0.4714 1.0965 0.8323 3554994 ACon1_000599 COc1cc(O)cc(c2cc(O)c(O)cc2C)c1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O04 compound treatment 0.0 0.045386 0.0672 0.235 0.3271 0.4695 0.267 0.30345 0.605 0.6592 0.8574 3558210 ACon1_000600 Oc1ccc(/C=C/C(=O)NCCCCN(CCCN(CCCNC(=O)\C=C\c2ccc(O)cc2)C(=O)\C=C\c3ccc(O)cc3)C(=O)\C=C\c4ccc(O)cc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O05 compound treatment -0.13 -0.084614 -0.1252 0.294 0.3861 0.5542 0.133 0.16945 0.3379 0.4428 0.6698 3558099 ACon1_000601 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O[C@@H]5O[C@H](CO)C(O)[C@H](O)[C@H]5O)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O06 compound treatment 0.048 0.093386 0.1382 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.247 0.9241 3557819 ACon1_000602 COC(=O)/C=C(\C)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O07 compound treatment 0.19 0.23539 0.3483 0.25 0.3421 0.4911 0.133 0.16945 0.3379 0.6797 0.9845 3558175 ACon1_000603 CC1CC2OC(=O)C(=C)C2CC=C1CCC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O08 compound treatment 0.429 0.47439 0.7019 0.176 0.2681 0.3849 0.125 0.16145 0.3219 0.8133 0.9426 3557525 ACon1_000604 CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c4ccc(O)c(O)c4)C(OC5OCC(O)C(O)C5O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O09 compound treatment 0.583 0.62839 0.9297 0.05 0.1421 0.204 0.188 0.22445 0.4475 0.9129 0.868 3614377 ACon1_000605 C[C@H]1[C@H](O)CCC2=CC(=O)[C@@]3(O[C@@H]3[C@]12C)C(=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O10 compound treatment 1.957 2.0024 2.0396 -0.095 -0.0028959 -0.0042 -0.05 -0.013555 -0.027 1.1595 0.5685 3558377 ACon1_000606 CC(=CCc1c(O)cc2occ(c3ccc(O)cc3O)c(=O)c2c1O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O11 mock treatment 0.556 0.60139 0.8898 0.095 0.1871 0.2686 -0.118 -0.081555 -0.1626 0.5749 0.6093 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O12 mock treatment 0.063 0.10839 0.1604 0.136 0.2281 0.3274 0.211 0.24745 0.4934 0.5665 0.9234 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O13 compound treatment -0.391 -0.34561 -0.5114 -0.136 -0.043896 -0.063 0.0 0.036445 0.0727 -0.2897 -0.5567 3558336 ACon1_000607 COc1cc(cc(OC)c1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O14 compound treatment 0.25 0.29539 0.437 0.294 0.3861 0.5542 0.125 0.16145 0.3219 0.7582 0.9773 3559606 ACon1_000608 COc1cc(CCc2ccc3OCOc3c2)oc(=O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O15 compound treatment 0.0 0.045386 0.0672 0.111 0.2031 0.2915 -0.2 -0.16355 -0.3261 0.0188 0.0425 3553200 ACon1_000609 CC(=CCCC(C)(O)C(O)CC(OC(=O)C)/C(=C/COCC(O)C(O)C(O)C(O)CO)/C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O16 compound treatment 0.435 0.48039 0.7108 0.222 0.3141 0.4509 0.067 0.10345 0.2063 0.7898 0.9113 3074726 ACon1_000610 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O17 compound treatment -0.125 -0.079614 -0.1178 0.176 0.2681 0.3849 -0.067 -0.030555 -0.0609 0.119 0.2924 3557679 ACon1_000611 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O18 compound treatment -0.429 -0.38361 -0.5676 -0.056 0.036104 0.0518 0.4 0.43645 0.8702 0.2047 0.1967 3559274 ACon1_000612 COc1cc(OC)c(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O19 compound treatment 0.273 0.31839 0.4711 0.125 0.2171 0.3116 -0.333 -0.29655 -0.5913 0.1105 0.1351 3557735 ACon1_000613 COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]5(C)C(CCC45O)C6=CC(=O)OC6)C2)OC(C)C1OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O20 compound treatment -0.476 -0.43061 -0.6371 -0.222 -0.1299 -0.1865 -0.125 -0.088555 -0.1766 -0.5774 -0.8406 3558277 ACon1_000614 C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)c6ccc(O)cc6)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O21 compound treatment 1.304 1.3494 1.7435 0.278 0.3701 0.5313 -0.125 -0.088555 -0.1766 1.2114 0.6615 3557827 ACon1_000615 OC(CCCCc1ccc(O)cc1)CCc2ccc(O)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O22 compound treatment -0.125 -0.079614 -0.1178 0.0 0.092104 0.1322 0.048 0.084445 0.1684 0.1055 0.4319 3557897 ACon1_000616 C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O23 compound treatment 0.308 0.35339 0.5229 0.05 0.1421 0.204 0.167 0.20345 0.4056 0.6538 0.9442 3555034 ACon1_000617 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]5[C@H]3C=CO[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@@H](C)[C@H](O)[C@H]2OC(=O)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 O24 compound treatment 0.088 0.13339 0.1974 -0.105 -0.012896 -0.0185 0.0 0.036445 0.0727 0.1452 0.6878 3559877 ACon1_000618 OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P01 compound treatment 0.346 0.39139 0.5791 0.105 0.1971 0.2829 0.235 0.27145 0.5412 0.8102 0.9626 3559267 ACon1_000619 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CCC4[C@@]5(C)[C@H]([C@H](O)[C@](C)(CO)C5CC[C@]43C)C(=O)O)C12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P02 compound treatment 0.76 0.80539 1.1916 0.25 0.3421 0.4911 0.0 0.036445 0.0727 1.0135 0.7851 3559411 ACon1_000620 CC(C)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@H]1OC(=O)/C=C/c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P03 compound treatment -0.565 -0.51961 -0.7688 -0.278 -0.1859 -0.2668 -0.25 -0.21355 -0.4258 -0.8438 -0.9187 3557780 ACon1_000621 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P04 compound treatment 0.889 0.93439 1.3825 1.0 1.0921 1.5677 0.938 0.97445 1.9429 2.825 0.9899 1506 ACon1_000622 OCc1cc(=O)c(O)co1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P05 compound treatment 0.038 0.083386 0.1234 0.136 0.2281 0.3274 0.0 0.036445 0.0727 0.3022 0.8457 3557935 ACon1_000623 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P06 compound treatment 0.24 0.28539 0.4222 0.0 0.092104 0.1322 -0.059 -0.022555 -0.045 0.2942 0.6614 3554108 ACon1_000624 CCC(C)/C=C(\C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)C)C(=O)C2=CO1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P07 compound treatment 0.88 0.92539 1.3692 3.667 3.7591 2.4083 1.375 1.4114 2.3874 3.5593 0.9733 1043213 ACon1_000625 COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P08 compound treatment 0.966 1.0114 1.4964 0.316 0.4081 0.5858 0.136 0.17245 0.3438 1.4007 0.8523 3557255 ACon1_000626 OC(=O)C(=C)Oc1cccc(c1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P09 compound treatment 0.375 0.42039 0.622 0.25 0.3421 0.4911 0.111 0.14745 0.294 0.8124 0.9611 3559264 ACon1_000627 COc1cc2oc(cc(=O)c2c(O)c1OC)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P10 compound treatment 0.143 0.18839 0.2787 0.45 0.5421 0.7782 0.222 0.25845 0.5153 0.9077 0.9319 3553970 ACon1_000628 Cc1cc(=O)c2c(O)c3CC(Oc3cc2o1)C(C)(C)OC4OC(CO)C(O)C(O)C4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P11 mock treatment 0.067 0.11239 0.1663 -0.048 0.044104 0.0633 0.056 0.092445 0.1843 0.239 0.9328 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P12 mock treatment -0.229 -0.18361 -0.2717 0.15 0.2421 0.3475 -0.105 -0.068555 -0.1367 -0.0351 -0.076 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P13 compound treatment 0.786 0.83139 1.2301 0.278 0.3701 0.5313 0.5 0.53645 1.0696 1.6345 0.9533 3553930 ACon1_000629 CC1=CC(=O)C[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3CC12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P14 compound treatment 0.259 0.30439 0.4504 0.529 0.6211 0.8916 0.375 0.41145 0.8204 1.2484 0.9658 3557957 ACon1_000630 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3C(C)C(O)CC31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P15 compound treatment 0.28 0.32539 0.4814 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.4426 0.8332 3559851 ACon1_000631 COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P16 compound treatment -0.379 -0.33361 -0.4936 0.056 0.1481 0.2126 -0.062 -0.025555 -0.051 -0.1917 -0.355 3554298 ACon1_000632 CCCCCCCCCC(O)CC(O)CC(O)CC1CC=CC(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P17 compound treatment 1.115 1.1604 1.6272 0.484 0.5761 0.827 0.438 0.47445 0.946 1.9631 0.9549 3559696 ACon1_000633 COc1cc2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc5OCOc5c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P18 compound treatment 0.103 0.14839 0.2195 -0.167 -0.074896 -0.1075 -0.053 -0.016555 -0.033 0.0456 0.185 3558198 ACon1_000634 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P19 compound treatment -0.348 -0.30261 -0.4477 -0.222 -0.1299 -0.1865 -0.125 -0.088555 -0.1766 -0.4681 -0.9069 3559409 ACon1_000635 CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@@](C)(O)[C@@H]2[C@@H]1OC(=O)/C=C/c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P20 compound treatment 0.29 0.33539 0.4962 0.158 0.2501 0.359 0.182 0.21845 0.4356 0.7452 0.9916 3558052 ACon1_000636 COc1cc2ccc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P21 compound treatment 0.767 0.81239 1.202 0.4 0.4921 0.7064 0.5 0.53645 1.0696 1.7193 0.9784 1001932 ACon1_000637 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P22 compound treatment 0.296 0.34139 0.5051 0.25 0.3421 0.4911 0.176 0.21245 0.4236 0.8197 0.9972 3559888 ACon1_000638 Oc1ccc(c(O)c1)c2coc3cc(O)cc(O)c3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P23 compound treatment -1.1 -1.0546 -1.5604 -0.619 -0.5269 -0.7563 -0.579 -0.54255 -1.0818 -1.9621 -0.96 3559630 ACon1_000639 CC(C)C(=O)OCC(=C)C1Oc2cc(ccc2C1OC(=O)C(C)C)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2291 P24 compound treatment 0.649 0.69439 1.0274 0.263 0.3551 0.5097 0.222 0.25845 0.5153 1.185 0.9424 3558347 ACon1_000640 C[C@]1(CCC[C@]2(C)C1CC[C@]3(CC4CC[C@]32O)CC4=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A01 compound treatment 0.25 0.29539 0.437 0.474 0.5661 0.8126 0.176 0.21245 0.4236 0.9661 0.9515 3558339 ACon1_000641 COC(=O)C1=C[C@@H](O)[C@@H](O)[C@@H](C1)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A02 compound treatment -0.421 -0.37561 -0.5557 -0.235 -0.1429 -0.2051 -0.2 -0.16355 -0.3261 -0.6276 -0.928 3558365 ACon1_000642 CC(=CCC/C(=C/C(C/C(=C/C(CC(C)(O)C=C)OC(=O)C)/C)OC(=O)C)/C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A03 compound treatment 0.4 0.44539 0.659 0.412 0.5041 0.7236 0.5 0.53645 1.0696 1.4158 0.9765 3558431 ACon1_000643 CC(=CCC(O)/C(=C/CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C)/C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A04 compound treatment 0.05 0.095386 0.1411 -0.125 -0.032896 -0.0472 -0.044 -0.0075547 -0.0151 0.0455 0.3043 3559889 ACon1_000644 CCC(=O)OCC1=CCCC2C(C)(CCC(C)CC(=O)O)C(C)CCC21C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A05 compound treatment -0.212 -0.16661 -0.2465 -0.174 -0.081896 -0.1176 -0.3 -0.26355 -0.5255 -0.5136 -0.8672 3558559 ACon1_000645 COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A06 compound treatment -1.0 -0.95461 -1.4124 -0.667 -0.5749 -0.8252 -0.611 -0.57455 -1.1456 -1.9533 -0.9781 3558221 ACon1_000646 C[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@]1(C)CC(=O)c3ccoc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A07 compound treatment 1.316 1.3614 1.7503 0.179 0.2711 0.3892 0.529 0.56545 1.1274 1.8861 0.8905 3614399 ACon1_000647 COc1cc(O)cc2cc3C[C@](C)(O)CC(=O)c3c(O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A08 compound treatment 1.391 1.4364 1.7913 1.111 1.2031 1.6398 0.813 0.84945 1.6937 2.9588 0.9993 3559065 ACon1_000648 COc1cc2OC(C)(C)C=Cc2c3oc(cc(=O)c13)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A09 compound treatment -0.684 -0.63861 -0.9449 -0.353 -0.2609 -0.3745 -0.333 -0.29655 -0.5913 -1.1031 -0.9381 3557259 ACon1_000649 COc1c(C)c(oc(=O)c1C)[C@@]2(C)O[C@H]2/C(=C\C(=C\[C@@]3(C)O[C@@H](C)[C@]4(C)OC43)\C)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A10 compound treatment 0.261 0.30639 0.4533 0.211 0.3031 0.4351 0.063 0.099445 0.1983 0.6274 0.9522 3559150 ACon1_000650 COc1ccc(cc1O)c2coc3cc(O)ccc3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A11 compound treatment -0.048 -0.0026137 -0.0039 -0.105 -0.012896 -0.0185 -0.118 -0.081555 -0.1626 -0.1068 -0.6524 3553959 ACon1_000651 CC1C2C(CC(C)(O)C3CC4OC4(C)C3(O)C2=O)OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A12 compound treatment -0.036 0.0093863 0.0139 -0.1 -0.0078959 -0.0113 0.056 0.092445 0.1843 0.1079 0.5826 3614402 ACon1_000652 COc1ccc(cc1)C2Oc3cc(OC)ccc3CC2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A13 mock treatment 0.15 0.19539 0.2891 0.0 0.092104 0.1322 0.176 0.21245 0.4236 0.4878 0.9211 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A14 mock treatment -0.111 -0.065614 -0.0971 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.0133 0.1024 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A15 compound treatment 0.143 0.18839 0.2787 0.118 0.2101 0.3016 0.267 0.30345 0.605 0.6844 0.9359 3557496 ACon1_000653 CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A16 compound treatment -0.05 -0.0046137 -0.0068 -0.125 -0.032896 -0.0472 -0.2 -0.16355 -0.3261 -0.2195 -0.6659 3554158 ACon1_000654 CCC(C)C1NC(=O)c2c1n(C)c3ccccc3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A17 compound treatment 0.65 0.69539 1.0289 0.294 0.3861 0.5542 0.125 0.16145 0.3219 1.0999 0.9073 3558190 ACon1_000655 C[C@H]1[C@@]2(O)[C@H](CC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@@]32C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@@]71CCC(C)CO7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A18 compound treatment -0.263 -0.21761 -0.322 -0.118 -0.025896 -0.0372 -0.111 -0.074555 -0.1487 -0.2932 -0.8222 3554284 ACon1_000656 CCCCCCC1OC(=O)CCCC(O)/C=C\C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A19 compound treatment 0.048 0.093386 0.1382 -0.278 -0.1859 -0.2668 -0.062 -0.025555 -0.051 -0.1037 -0.3403 3551961 ACon1_000657 C/C(=C\C(=O)OC1C(=CC=C(C=O)C1(C)C)C)/CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A20 compound treatment -0.048 -0.0026137 -0.0039 0.167 0.2591 0.3719 -0.067 -0.030555 -0.0609 0.1773 0.4705 3558454 ACon1_000658 CC1CCC23CCC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C13C(=CC2(C)C)C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A21 compound treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1998 0.967 3558413 ACon1_000659 C[C@]1(O)CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A22 compound treatment 1.048 1.0934 1.5813 1.222 1.3141 1.7054 0.824 0.86045 1.7156 2.8881 0.9993 3553177 ACon1_000660 CC(=C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(=C\[C@H]3OC(=O)C(=C)C31)/COC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A23 compound treatment 0.143 0.18839 0.2787 0.211 0.3031 0.4351 0.333 0.36945 0.7366 0.8374 0.9307 3558349 ACon1_000661 CCC(C)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(=O)CC(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 A24 compound treatment -1.152 -1.1066 -1.6373 -0.762 -0.6699 -0.9616 -0.842 -0.80555 -1.6062 -2.4278 -0.9762 3559855 ACon1_000662 CC/C=C\C=C\C(O)C/C=C\CCCCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B01 compound treatment -0.238 -0.19261 -0.285 0.476 0.5681 0.8155 0.143 0.17945 0.3578 0.5129 0.5485 3558522 ACon1_000663 CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3C[C@H](O)[C@@](C)(O)[C@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B02 compound treatment 0.85 0.89539 1.3248 0.316 0.4081 0.5858 0.375 0.41145 0.8204 1.5767 0.9472 3558331 ACon1_000664 CC1OC(OC2C(O)C(O)COC2OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CCC7(CCC65C)C(=O)O)C3(C)CO)C(O)C(OC8OCC(OC(=O)C)C(OC(=O)C)C8O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B03 compound treatment -0.045 3.8632E-4 6.0E-4 0.1 0.1921 0.2758 0.176 0.21245 0.4236 0.4041 0.7995 3558658 ACon1_000665 C[C@@H]1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(=C)C)[C@@H](OC(=O)C(=C)C)[C@@](C)(O)C(=O)[C@H]3O[C@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B04 compound treatment -0.095 -0.049614 -0.0734 0.167 0.2591 0.3719 0.2 0.23645 0.4714 0.4445 0.7348 3557543 ACon1_000666 CC(OC1OC(CO)C(O)C(O)C1O)/C=C/C2(O)C(C)CC(O)CC2(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B05 compound treatment -0.043 0.0023863 0.0035 0.05 0.1421 0.204 0.25 0.28645 0.5711 0.4496 0.7412 3558677 ACon1_000667 C[C@@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC[C@@]3(C)[C@H](CCC4=CCOC4=O)C(=C)CC[C@H]13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B06 compound treatment 0.091 0.13639 0.2018 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 0.0817 0.2647 3559891 ACon1_000668 CC(CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)C3(O)COC(=O)C3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B07 compound treatment 0.12 0.16539 0.2447 0.063 0.1551 0.2226 0.133 0.16945 0.3379 0.4649 0.9831 3558735 ACon1_000669 CC1CCC2(C)C(CCC=C2C(=O)O)C1(C)CCC3=CC(=O)OC3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B08 compound treatment 0.0 0.045386 0.0672 0.389 0.4811 0.6906 0.125 0.16145 0.3219 0.6233 0.8149 3557836 ACon1_000670 COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)O[C@@H](OCCc4ccc(O)c(O)c4)[C@H](O)[C@H]2O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B09 compound treatment -0.217 -0.17161 -0.2539 -0.2 -0.1079 -0.1549 -0.059 -0.022555 -0.045 -0.262 -0.8709 3558686 ACon1_000671 COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\c4cc(OC)c(O)c(OC)c4)cc(OC)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B10 compound treatment 0.19 0.23539 0.3483 0.158 0.2501 0.359 0.25 0.28645 0.5711 0.7381 0.9722 1417265 ACon1_000672 OC1CCn2c1nc3ccccc3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B11 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.2342 0.9219 3557345 ACon1_000673 CC(=O)c1c(O)cc(O)c(C(=O)C)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B12 compound treatment -1.618 -1.5726 -2.3268 -0.81 -0.7179 -1.0305 -0.526 -0.48955 -0.9761 -2.5019 -0.9179 3558110 ACon1_000674 COc1cc(/C=C/c2ccccc2)cc(O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B13 mock treatment 0.4 0.44539 0.659 0.35 0.4421 0.6346 0.053 0.089445 0.1783 0.8498 0.9117 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B14 mock treatment 0.1 0.14539 0.2151 -0.053 0.039104 0.0561 0.0 0.036445 0.0727 0.1986 0.8489 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B15 compound treatment -0.182 -0.13661 -0.2021 -0.263 -0.1709 -0.2453 -0.187 -0.15055 -0.3002 -0.4316 -0.9873 3559744 ACon1_000675 CC(CCO)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CCC[C@@]12C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B16 compound treatment 0.333 0.37839 0.5598 0.5 0.5921 0.8499 0.067 0.10345 0.2063 0.933 0.8985 3553396 ACon1_000676 CC(=O)OCC1(C)CC2[C@]3(CO[C@]42CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]3O)[C@@H](O)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B17 compound treatment 0.25 0.29539 0.437 0.05 0.1421 0.204 0.063 0.099445 0.1983 0.4846 0.9292 3489715 ACon1_000677 CC1CCC2(CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C)C(=O)OC7OC(CO)C(O)C(O)C7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B18 compound treatment 0.2 0.24539 0.3631 0.056 0.1481 0.2126 0.125 0.16145 0.3219 0.5182 0.9782 3557359 ACon1_000678 CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n4c1nc5ccccc5c4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B19 compound treatment 0.043 0.088386 0.1308 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.5027 0.9288 3558569 ACon1_000679 CC1=C(CCC2=CC(O)OC2=O)[C@@]3(C)CCC[C@@]4(C)[C@@H]3C(OC4=O)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B20 compound treatment 0.095 0.14039 0.2077 0.176 0.2681 0.3849 0.063 0.099445 0.1983 0.4566 0.9509 3557575 ACon1_000680 OCCc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B21 compound treatment -0.136 -0.090614 -0.1341 -0.053 0.039104 0.0561 0.0 0.036445 0.0727 -0.003 -0.0187 3557374 ACon1_000681 C/C=C/C=C/C1C=CC2CC(C)CCC2C1(C)\C(=C/3\C(=O)NC(C(C)O)C3=O)\O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B22 compound treatment 0.333 0.37839 0.5598 0.211 0.3031 0.4351 0.235 0.27145 0.5412 0.8869 0.9943 3558646 ACon1_000682 CC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B23 compound treatment 0.043 0.088386 0.1308 0.053 0.1451 0.2083 0.176 0.21245 0.4236 0.4403 0.899 3558270 ACon1_000683 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H]2OC(=O)/C=C/c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 B24 compound treatment 0.2 0.24539 0.3631 0.333 0.4251 0.6102 0.158 0.19445 0.3877 0.7858 0.9713 3558889 ACon1_000684 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@]54C(=O)O)C(=O)OC7OC(CO)C(O)C(O)C7O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1OC8OC(CO)C(O)C(O)C8O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C01 compound treatment 1.2 1.2454 1.6818 0.542 0.6341 0.9102 0.476 0.51245 1.0218 2.0864 0.9623 3558360 ACon1_000685 COC(=O)[C@]1(C)CC[C@H](OC(=O)C)[C@@]2(C)C1C[C@@H](OC(=O)C)C3=C2CC[C@](C)(C=C)[C@@H]3OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C02 compound treatment 0.476 0.52139 0.7714 0.176 0.2681 0.3849 0.438 0.47445 0.946 1.2137 0.9483 3558319 ACon1_000686 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)c6ccc(=O)oc6)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C03 compound treatment -0.136 -0.090614 -0.1341 -0.222 -0.1299 -0.1865 -0.062 -0.025555 -0.051 -0.2145 -0.9117 3558457 ACon1_000687 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CCC=C2CO)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C04 compound treatment 0.045 0.090386 0.1337 0.111 0.2031 0.2915 0.133 0.16945 0.3379 0.4406 0.9458 3553465 ACon1_000688 CC(C)(O)[C@@H]1CC[C@]2(CO)[C@@H](O)CC[C@](C)(O)[C@H]2[C@@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C05 compound treatment -0.025 0.020386 0.0302 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.0586 0.394 3558579 ACon1_000689 COc1cc2OC(CC(=O)c2c(O)c1OC)c3ccc(O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C06 compound treatment 0.13 0.17539 0.2595 0.125 0.2171 0.3116 0.0 0.036445 0.0727 0.3717 0.9022 3554662 ACon1_000690 COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C07 compound treatment 0.182 0.22739 0.3364 0.118 0.2101 0.3016 0.313 0.34945 0.6968 0.7706 0.928 3558617 ACon1_000691 COC(=O)C1=COC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C)/C1CC(=O)OCCc4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C08 compound treatment 1.429 1.4744 1.8113 0.056 0.1481 0.2126 0.125 0.16145 0.3219 1.3543 0.7313 3559200 ACon1_000692 COc1cc2occ(c3ccc4OCOc4c3)c(=O)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C09 compound treatment 0.167 0.21239 0.3142 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.4436 0.9461 3554819 ACon1_000693 COc1cc(=O)oc(/C(=C/C(=C/C(=C/C2(C)OC(C)C3(C)OC32)/C)/C)/C)c1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C10 compound treatment -1.258 -1.2126 -1.7941 -0.889 -0.7969 -1.1439 -0.913 -0.87655 -1.7478 -2.7053 -0.9825 3558246 ACon1_000694 CC(C)C(=O)c1c(O)cc2OC(C)(C)C(CC=C(C)C)Cc2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C11 mock treatment 0.346 0.39139 0.5791 0.35 0.4421 0.6346 0.222 0.25845 0.5153 0.9982 0.9964 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C12 mock treatment 0.114 0.15939 0.2358 -0.053 0.039104 0.0561 0.05 0.086445 0.1724 0.2681 0.9013 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C13 compound treatment 0.231 0.27639 0.4089 -0.091 0.0011041 0.0016 0.15 0.18645 0.3718 0.4516 0.8172 3558047 ACon1_000695 COc1cc(CCO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C14 compound treatment 0.238 0.28339 0.4193 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3604 0.8087 3614417 ACon1_000696 COC1CC(OC(O)C(O)C(O)C(O)C(O)CO)c2c(O)c3c(=O)oc(C)cc3cc2OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C15 mock treatment 0.2 0.24539 0.3631 0.1 0.1921 0.2758 0.063 0.099445 0.1983 0.4833 0.9721 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C16 mock treatment 0.227 0.27239 0.403 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.3021 0.7327 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C17 compound treatment -0.015 0.030386 0.045 0.353 0.4451 0.6389 0.267 0.30345 0.605 0.7442 0.8446 3558236 ACon1_000697 CC(C)C1(CC12)C(=O)CC2(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C18 compound treatment 0.182 0.22739 0.3364 0.125 0.2171 0.3116 0.2 0.23645 0.4714 0.6464 0.9828 3557265 ACon1_000698 CC(=CCC/C(=C/CC/C(=C/Cc1c(C)cc(O)cc1O)/C)/C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C19 compound treatment 0.182 0.22739 0.3364 -0.118 -0.025896 -0.0372 -0.067 -0.030555 -0.0609 0.1376 0.4001 3558297 ACon1_000699 CC(C)c1cc2CCC3C(C)(C)CCC[C@]3(C(=O)O)c2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C20 compound treatment 0.455 0.50039 0.7403 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.6377 0.7982 3558260 ACon1_000700 CC(C)C(O)(C(C)O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C21 compound treatment -0.364 -0.31861 -0.4714 0.176 0.2681 0.3849 0.0 0.036445 0.0727 -0.008 -0.0131 3558324 ACon1_000701 CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C22 compound treatment 0.643 0.68839 1.0185 0.292 0.3841 0.5514 0.333 0.36945 0.7366 1.3317 0.9702 3558258 ACon1_000702 C[C@H](O)C1=CC2(CC[C@H]3[C@@H]2[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C3C(=O)O)OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C23 compound treatment 0.038 0.083386 0.1234 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1895 0.9724 3555893 ACon1_000703 OC[C@H]1O[C@@H](Oc2cc(C(=O)O)c(O)c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 C24 compound treatment 0.265 0.31039 0.4592 -0.158 -0.065896 -0.0946 0.05 0.086445 0.1724 0.31 0.6206 3557293 ACon1_000704 COC(=O)c1cccc2oc3cc(CO)cc(O)c3c(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D01 compound treatment -0.538 -0.49261 -0.7288 -0.222 -0.1299 -0.1865 -0.167 -0.13055 -0.2603 -0.6787 -0.8526 3557722 ACon1_000705 COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D02 compound treatment 1.367 1.4124 1.7785 0.765 0.8571 1.2303 0.813 0.84945 1.6937 2.715 0.9884 3553508 ACon1_000706 CC(C)C(=O)O[C@@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)C)C(C)(C)/C=C/[C@@](C)(O)C(=O)[C@@]2(O)[C@H](OC(=O)C)[C@@](C)(OC(=O)C)[C@H](OC(=O)C)[C@@H]2[C@H]3OC(=O)CC[C@]31OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D03 compound treatment 0.077 0.12239 0.1811 0.529 0.6211 0.8916 0.067 0.10345 0.2063 0.7384 0.7915 3558643 ACon1_000707 COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c4c(cc(=O)oc4c1)c5ccc(O)c(O)c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D04 compound treatment -0.103 -0.057614 -0.0852 0.294 0.3861 0.5542 0.125 0.16145 0.3219 0.4566 0.7062 1279467 ACon1_000708 COC(=O)C(Cc1ccccc1)NC(=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D05 compound treatment 0.692 0.73739 1.091 0.22 0.3121 0.448 0.059 0.095445 0.1903 0.9984 0.8357 3614423 ACon1_000709 COC(=O)C1=CC=CC(CC(O)C(=O)O)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D06 compound treatment -1.0 -0.95461 -1.4124 -0.839 -0.7469 -1.0721 -0.542 -0.50555 -1.008 -2.0164 -0.9886 3558535 ACon1_000710 C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5C6CC(C)(C)CC[C@@]6(CC[C@]54C(=O)O)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C2(C)C)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D07 compound treatment -0.043 0.0023863 0.0035 -0.056 0.036104 0.0518 0.353 0.38945 0.7765 0.4803 0.6171 3614426 ACon1_000711 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)C5OC5C(=O)C4(C)C3C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D08 compound treatment 9.067 9.1124 2.8989 8.45 8.5421 2.8 2.571 2.6074 2.9916 5.0174 0.9996 3554252 ACon1_000712 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D09 compound treatment -0.567 -0.52161 -0.7718 -0.381 -0.2889 -0.4147 -0.368 -0.33155 -0.6611 -1.0667 -0.9719 3558720 ACon1_000713 COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D10 compound treatment 0.233 0.27839 0.4119 0.45 0.5421 0.7782 0.167 0.20345 0.4056 0.9213 0.9504 3554771 ACon1_000714 COc1c(O)ccc2C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4cc(C)cc(O)c4C(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D11 mock treatment -0.147 -0.10161 -0.1503 -0.048 0.044104 0.0633 0.158 0.19445 0.3877 0.1736 0.4127 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D12 mock treatment 0.167 0.21239 0.3142 0.095 0.1871 0.2686 0.158 0.19445 0.3877 0.5603 0.9887 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D13 compound treatment 0.045 0.090386 0.1337 0.056 0.1481 0.2126 0.111 0.14745 0.294 0.3697 0.9561 3614428 ACon1_000715 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC(C(C)(C)O)C3(C)CCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D14 compound treatment -0.148 -0.10261 -0.1518 -0.059 0.033104 0.0475 0.2 0.23645 0.4714 0.212 0.426 3553648 ACon1_000716 CC(C)CC1NC(=O)C2CCCN2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D15 mock treatment 0.286 0.33139 0.4903 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.4934 0.8579 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D16 mock treatment 0.679 0.72439 1.0718 0.278 0.3701 0.5313 0.188 0.22445 0.4475 1.1839 0.927 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D17 compound treatment 0.154 0.19939 0.295 0.25 0.3421 0.4911 0.0 0.036445 0.0727 0.4958 0.8586 3558202 ACon1_000717 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccccc6)[C@H](OC(=O)C)[C@H]1OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D18 compound treatment -0.046 -6.1368E-4 -9.0E-4 1.411 1.5031 1.8043 1.231 1.2674 2.2759 2.3552 0.8109 3558526 ACon1_000718 COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D19 compound treatment 0.292 0.33739 0.4992 0.15 0.2421 0.3475 0.278 0.31445 0.627 0.8508 0.974 3614429 ACon1_000719 COc1cccc2oc3OC=C(CO)C=C(C(=O)O)c3c(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D20 compound treatment 0.645 0.69039 1.0215 0.619 0.7111 1.0208 0.304 0.34045 0.6788 1.571 0.9845 3558603 ACon1_000720 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2C1)C(=O)O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D21 compound treatment 0.4 0.44539 0.659 0.143 0.2351 0.3375 0.15 0.18645 0.3718 0.7899 0.9535 3614430 ACon1_000721 C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCC4=CC(=O)OC4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D22 compound treatment -0.258 -0.21261 -0.3146 -0.381 -0.2889 -0.4147 0.118 0.15445 0.3079 -0.2433 -0.4022 3558751 ACon1_000722 COc1ccc(cc1OC)[C@@H]2O[C@H]([C@@H](C)[C@@H]2C)c3ccc(OC)c(OC)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D23 compound treatment -0.097 -0.051614 -0.0764 0.286 0.3781 0.5428 0.1 0.13645 0.2721 0.4263 0.6967 3554692 ACon1_000723 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C)/C1CC(=O)OC[C@H]3O[C@@H](OCCc4ccc(O)cc4)[C@H](OC(=O)CC5\C(=C\C)\C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)OC=C5C(=O)OC)[C@@H](O)[C@@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 D24 compound treatment 0.239 0.28439 0.4208 0.238 0.3301 0.4739 0.158 0.19445 0.3877 0.7403 0.9966 3554061 ACon1_000724 CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E01 mock treatment 0.105 0.15039 0.2225 0.0 0.092104 0.1322 -0.059 -0.022555 -0.045 0.1788 0.6807 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E02 mock treatment -0.278 -0.23261 -0.3442 -0.444 -0.3519 -0.5051 -0.333 -0.29655 -0.5913 -0.8317 -0.978 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E03 compound treatment -0.19 -0.14461 -0.214 -0.059 0.033104 0.0475 0.067 0.10345 0.2063 0.023 0.0764 3558404 ACon1_000725 CC(C)c1ccc2c(CCC3[C@@](C)(CCC[C@@]32C)C(=O)O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E04 compound treatment -0.05 -0.0046137 -0.0068 0.0 0.092104 0.1322 -0.267 -0.23055 -0.4597 -0.193 -0.4035 3558499 ACon1_000726 OCC1OC(Oc2ccc(/C=C/C(=O)OC3COC(OCC4OC(OC(C#N)c5ccccc5)C(O)C(O)C4O)C(O)C3O)cc2)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E05 compound treatment 0.333 0.37839 0.5598 0.118 0.2101 0.3016 0.063 0.099445 0.1983 0.6118 0.9185 3558134 ACon1_000727 Cc1c(O)cc2OC(CC(=O)c2c1O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E06 compound treatment -0.053 -0.0076137 -0.0113 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 0.0604 0.7081 2082654 ACon1_000728 COc1ccc(cc1OC)c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E07 compound treatment 0.05 0.095386 0.1411 0.059 0.1511 0.2169 0.063 0.099445 0.1983 0.3212 0.9852 3557964 ACon1_000729 CC(=O)OC1C(O)C(O)C(CO)OC1Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E08 compound treatment 0.526 0.57139 0.8454 0.579 0.6711 0.9633 0.4 0.43645 0.8702 1.5467 0.9984 3614436 ACon1_000730 COc1ccc(cc1)c2coc3c(CC=C(C)C)c(O)c(OC)cc3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E09 mock treatment 0.3 0.34539 0.511 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.5592 0.8685 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E10 mock treatment 0.3 0.34539 0.511 0.278 0.3701 0.5313 0.25 0.28645 0.5711 0.9315 0.9989 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E11 compound treatment -0.095 -0.049614 -0.0734 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0759 0.4524 1102884 ACon1_000731 Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E12 compound treatment -0.367 -0.32161 -0.4758 -0.143 -0.050896 -0.0731 -0.263 -0.22655 -0.4517 -0.5777 -0.8751 3614439 ACon1_000732 Cc1cc(O)c(C)c2OC(=O)c3c(C)cc(O)c(C)c3Oc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E13 compound treatment 0.222 0.26739 0.3956 0.053 0.1451 0.2083 0.059 0.095445 0.1903 0.4585 0.9437 3558045 ACon1_000733 O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)/C=C/c2ccccc2)[C@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E14 compound treatment 0.056 0.10139 0.15 0.158 0.2501 0.359 0.188 0.22445 0.4475 0.5523 0.9313 3557896 ACon1_000734 CC1OC(OCC2OC(Oc3cc(O)c4c(=O)c(coc4c3)c5ccc(O)cc5)C(O)C(O)C2O)C(O)C(O)C1OC6OC(CO)C(O)C(O)C6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E15 compound treatment -0.292 -0.24661 -0.3649 -0.056 0.036104 0.0518 -0.062 -0.025555 -0.051 -0.2102 -0.5649 3555889 ACon1_000735 OC[C@H]1O[C@@H](OC/C/2=C\[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C/C(=C\CC2)/C=O)[C@H](OC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E16 compound treatment -0.095 -0.049614 -0.0734 -0.353 -0.2609 -0.3745 -0.25 -0.21355 -0.4258 -0.5044 -0.8822 3557786 ACon1_000736 CC1(C)[C@@H](O)C(=O)C[C@@]2(C)C1CC[C@@]3(C)O[C@](C)(CCC32)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E17 mock treatment -0.143 -0.097614 -0.1444 -0.059 0.033104 0.0475 0.133 0.16945 0.3379 0.1391 0.3755 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E18 mock treatment 0.1 0.14539 0.2151 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2425 0.9229 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E19 compound treatment 0.095 0.14039 0.2077 -0.118 -0.025896 -0.0372 -0.059 -0.022555 -0.045 0.0725 0.336 3558389 ACon1_000737 CC(C)C1CC=C(C)C(O)CCC(=C)CC1OC2OC(COC(=O)C)C(O)C(O)C2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E20 compound treatment -0.105 -0.059614 -0.0882 0.056 0.1481 0.2126 0.133 0.16945 0.3379 0.2669 0.6528 3558256 ACon1_000738 OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E21 compound treatment 0.1 0.14539 0.2151 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.1654 0.6366 3558369 ACon1_000739 C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCc4ccoc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E22 compound treatment 0.05 0.095386 0.1411 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.2437 0.9305 3558332 ACon1_000740 Oc1ccc(cc1O)C2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E23 compound treatment -0.182 -0.13661 -0.2021 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0016 0.0063 3558345 ACon1_000741 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]5[C@H]3C=CO[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](OC(=O)C)[C@@H]2OC(=O)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 E24 compound treatment -0.467 -0.42161 -0.6238 0.0 0.092104 0.1322 -0.158 -0.12155 -0.2424 -0.4237 -0.6212 3557578 ACon1_000742 OCC1OC(C(O)C(O)C1O)c2c(O)cc3oc(cc(=O)c3c2O)c4ccc(O)c(O)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F01 mock treatment 0.474 0.51939 0.7685 0.368 0.4601 0.6605 0.278 0.31445 0.627 1.187 0.9961 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F02 mock treatment 0.211 0.25639 0.3793 -0.389 -0.2969 -0.4262 -0.067 -0.030555 -0.0609 -0.0622 -0.1084 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F03 compound treatment -0.286 -0.24061 -0.356 0.053 0.1451 0.2083 0.067 0.10345 0.2063 0.0338 0.0733 3558651 ACon1_000743 C[C@@H]1C[C@@H](O)C2[C@@](C)(CO)CCC[C@]2(C)[C@@]1(O)CCc3ccoc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F04 compound treatment -0.05 -0.0046137 -0.0068 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 0.0166 0.2021 3614448 ACon1_000744 COC(CC(OC)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F05 compound treatment 0.0 0.045386 0.0672 -0.263 -0.1709 -0.2453 -0.187 -0.15055 -0.3002 -0.2762 -0.7019 3552924 ACon1_000745 C[C@H](CCC(=C)[C@@H](C)C(=O)O)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]4(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C4CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F06 compound treatment 0.391 0.43639 0.6457 -0.059 0.033104 0.0475 -0.562 -0.52555 -1.0479 -0.2048 -0.1663 3554676 ACon1_000746 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C)/[C@@H]1CC(=O)OCCc3ccc(OC(=O)C[C@H]4\C(=C/C)\[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C(=O)OC)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F07 compound treatment 0.136 0.18139 0.2684 0.313 0.4051 0.5815 0.067 0.10345 0.2063 0.6098 0.9062 3554523 ACon1_000747 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)\C(=C/C)\C)C1OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F08 compound treatment 0.1 0.14539 0.2151 -0.118 -0.025896 -0.0372 -0.125 -0.088555 -0.1766 8.0E-4 0.0028 3558636 ACon1_000748 CC(O)CCC1=CC[C@H]2OC(=O)C(=C)[C@@H]2CC1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F09 mock treatment -0.136 -0.090614 -0.1341 0.1 0.1921 0.2758 0.0 0.036445 0.0727 0.1238 0.3927 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F10 mock treatment 0.182 0.22739 0.3364 0.167 0.2591 0.3719 0.176 0.21245 0.4236 0.6535 0.9955 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F11 compound treatment 0.273 0.31839 0.4711 0.0 0.092104 0.1322 0.176 0.21245 0.4236 0.5929 0.9161 3558527 ACon1_000749 COc1ccc2ccc(=O)oc2c1C(OC(=O)C)C(=O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F12 compound treatment 0.571 0.61639 0.912 0.409 0.5011 0.7193 0.45 0.48645 0.9699 1.5018 0.9925 3558182 ACon1_000750 C/C=C(\C)/C(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H]6O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C(=O)O)C(C)(C)C5CC[C@]43C)C2CC1(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F13 compound treatment -0.1 -0.054614 -0.0808 -0.842 -0.7499 -1.0764 -0.529 -0.49255 -0.9821 -1.2352 -0.8464 3559736 ACon1_000751 CC(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]3[C@@H](OC(=O)C=C(C)C)[C@H](O)C[C@H](C)[C@@]13C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F14 compound treatment 0.25 0.29539 0.437 0.474 0.5661 0.8126 0.375 0.41145 0.8204 1.1951 0.968 3553501 ACon1_000752 CC(C)[C@]1(O)CC2=CC[C@H](OC1=O)/C(=C\[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](C2)OC(=O)/C(=C/CO)/CO)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F15 compound treatment -0.5 -0.45461 -0.6726 -0.3 -0.2079 -0.2984 -0.312 -0.27555 -0.5494 -0.8778 -0.9559 3559723 ACon1_000753 C/C(=C\CO)/C(=O)O[C@@H]1C\C(=C\CC[C@@]2(CO)OC2[C@H]3OC(=O)C(=C)C31)\C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F16 compound treatment 0.55 0.59539 0.8809 0.412 0.5041 0.7236 0.429 0.46545 0.9281 1.4622 0.9947 3558093 ACon1_000754 COC1CC(O[C@H]2CC[C@]3(C)C4[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@]5(C)[C@H](CC[C@]5(O)C4CC=C3C2)C(=O)C)OC(C)C1OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F17 mock treatment -0.13 -0.084614 -0.1252 -0.167 -0.074896 -0.1075 -0.187 -0.15055 -0.3002 -0.3077 -0.8981 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F18 mock treatment -0.1 -0.054614 -0.0808 0.125 0.2171 0.3116 -0.312 -0.27555 -0.5494 -0.1839 -0.2888 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F19 compound treatment 0.5 0.54539 0.8069 0.5 0.5921 0.8499 0.467 0.50345 1.0038 1.5361 0.9955 3554275 ACon1_000755 CCCCCC1=C(O)/C(=C/C(=O)O)/OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F20 compound treatment 0.524 0.56939 0.8424 0.118 0.2101 0.3016 0.2 0.23645 0.4714 0.9327 0.9222 3558634 ACon1_000756 CCC(C)(O)CC(=O)O[C@H]/1C[C@@H]2[C@H](OC(=O)C2=C)[C@@H]3O[C@]3(C)CC\C=C1/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F21 compound treatment 0.409 0.45439 0.6723 0.526 0.6181 0.8873 0.375 0.41145 0.8204 1.3741 0.9937 3614460 ACon1_000757 CCC(C)/C=C(\C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)C)C(=O)C2=CN1CCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F22 compound treatment -0.143 -0.097614 -0.1444 0.211 0.3031 0.4351 0.059 0.095445 0.1903 0.2777 0.5594 3555003 ACon1_000758 COc1cc(oc(=O)c1)c2c(C)cc(O)cc2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F23 compound treatment 0.136 0.18139 0.2684 0.35 0.4421 0.6346 0.188 0.22445 0.4475 0.7797 0.949 3557852 ACon1_000759 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C5CC[C@]43C)C(=O)O)C2[C@]1(C)O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 F24 compound treatment 0.059 0.10439 0.1544 0.091 0.1831 0.2628 0.05 0.086445 0.1724 0.3404 0.9721 3558059 ACon1_000760 COc1ccc(cc1)C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](OC5OCC(O)(CO)C5O)[C@H](O)[C@H]4O)cc3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G01 compound treatment -0.08 -0.034614 -0.0512 -0.219 -0.1269 -0.1822 -0.3 -0.26355 -0.5255 -0.4381 -0.7844 3558424 ACon1_000761 COc1ccc(cc1)c2coc3c(OC)c(OC)cc(OC4OC(CO)C(O)C(O)C4OC5OCC(O)C(O)C5O)c3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G02 compound treatment 0.143 0.18839 0.2787 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.3281 0.9099 3558440 ACon1_000762 C[C@H]1[C@H]2[C@H](OC1=O)[C@@H](C(=C)CO)[C@@](C)(C[C@@H]2O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G03 mock treatment 0.04 0.085386 0.1263 0.15 0.2421 0.3475 0.059 0.095445 0.1903 0.3835 0.922 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G04 mock treatment 0.182 0.22739 0.3364 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.2636 0.7587 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G05 compound treatment 0.5 0.54539 0.8069 0.235 0.3271 0.4695 0.0 0.036445 0.0727 0.7789 0.8318 3552674 ACon1_000763 C[C@@H]1CC(=O)[C@]2(COC(=O)C)[C@H](CC[C@H](O)[C@@]32CO3)[C@]41C[C@H](OC4=O)c5ccoc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G06 compound treatment -0.273 -0.22761 -0.3368 0.313 0.4051 0.5815 0.375 0.41145 0.8204 0.6149 0.5799 3557361 ACon1_000764 COc1cc(OC)c2c(=O)oc(CC(O)CC(=O)C)cc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G07 compound treatment 0.091 0.13639 0.2018 -0.059 0.033104 0.0475 -0.133 -0.096555 -0.1925 0.0328 0.1159 1080935 ACon1_000765 Cc1c(O)cc2OC(CC(=O)c2c1O)c3ccc(O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G08 compound treatment -0.296 -0.25061 -0.3708 -0.167 -0.074896 -0.1075 0.067 0.10345 0.2063 -0.1571 -0.3588 3614466 ACon1_000766 COc1cc(O)c-2c(CCc3cc(OC)c(OC)cc32)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G09 compound treatment -0.087 -0.041614 -0.0616 0.375 0.4671 0.6705 0.188 0.22445 0.4475 0.6099 0.7544 3557989 ACon1_000767 CC(C)(O)C1Oc2cc3occ(c4ccc(O)cc4)c(=O)c3c(O)c2C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G10 compound treatment 0.348 0.39339 0.582 0.095 0.1871 0.2686 0.316 0.35245 0.7027 0.8968 0.9429 3559169 ACon1_000768 COc1ccc(cc1)C(O)CNC(=O)/C=C/c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G11 compound treatment -1.9 -1.8546 -2.744 -1.708 -1.6159 -2.3195 -1.364 -1.3276 -2.647 -4.4517 -0.9975 3558069 ACon1_000769 CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)C)[C@H]3CCC(CO)[C@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G12 compound treatment -0.429 -0.38361 -0.5676 -0.2 -0.1079 -0.1549 -0.25 -0.21355 -0.4258 -0.663 -0.9128 3555309 ACon1_000770 COc1cccc2C(=O)OC(c21)c3ccc4C(O)C(C)CC(=O)c4c3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G13 compound treatment 0.348 0.39339 0.582 0.263 0.3551 0.5097 0.05 0.086445 0.1724 0.7298 0.9208 3558151 ACon1_000771 OC[C@H]1O[C@@H](OC/C/2=C\[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C/C(=C\CC2)/C=O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G14 compound treatment -0.13 -0.084614 -0.1252 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.172 0.5302 3557929 ACon1_000772 C[C@@]12C[C@@H](O)[C@@H]3C[C@@]2(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]3(COC(=O)c5ccccc5)C(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G15 compound treatment 0.0 0.045386 0.0672 -0.1 -0.0078959 -0.0113 0.125 0.16145 0.3219 0.2181 0.6628 3558123 ACon1_000773 COc1ccc(/C=C/C(=O)O[C@]2(C)CCC3[C@@H]2[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C3C(=O)O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G16 compound treatment 0.333 0.37839 0.5598 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.4904 0.8109 3557915 ACon1_000774 COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(O)c1C(=O)OCc3ccccc3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G17 compound treatment 0.273 0.31839 0.4711 0.278 0.3701 0.5313 0.067 0.10345 0.2063 0.6978 0.9437 3614471 ACon1_000775 COc1cc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G18 compound treatment 0.304 0.34939 0.5169 0.176 0.2681 0.3849 -0.944 -0.90755 -1.8096 -0.5241 -0.2728 3558265 ACon1_000776 COc1ccc(cc1)[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G19 mock treatment 0.143 0.18839 0.2787 0.176 0.2681 0.3849 0.188 0.22445 0.4475 0.6415 0.9828 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G20 mock treatment 0.037 0.082386 0.1219 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 0.1423 0.9416 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G21 compound treatment 0.28 0.32539 0.4814 0.0 0.092104 0.1322 0.353 0.38945 0.7765 0.8026 0.8694 3558300 ACon1_000777 CC(CO)C(=O)O[C@H]1C[C@@]2(C)[C@H](O)CCC(=O)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G22 compound treatment 0.12 0.16539 0.2447 0.05 0.1421 0.204 0.053 0.089445 0.1783 0.362 0.9916 1047948 ACon1_000778 COc1cc(cc(OC)c1OC)C2OCC3C(OCC23)c4cc(OC)c(OC)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G23 compound treatment -0.107 -0.061614 -0.0912 -0.087 0.0051041 0.0073 0.227 0.26345 0.5253 0.2549 0.478 3558322 ACon1_000779 CC(C)c1cc2C(O)C[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 G24 compound treatment 0.171 0.21639 0.3202 0.25 0.3421 0.4911 0.158 0.19445 0.3877 0.6922 0.9849 3558519 ACon1_000780 OCC1C(O)CC2C1C(=O)OCC2=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H01 compound treatment 0.261 0.30639 0.4533 -0.056 0.036104 0.0518 0.059 0.095445 0.1903 0.4015 0.8122 3614474 ACon1_000781 COc1c2C(=O)OCc2c(C)c3OC4(C)CC(O)C5(O)C(C)(CCC(=O)OC5(C)C)C4Cc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H02 compound treatment 1.0 1.0454 1.5467 0.529 0.6211 0.8916 0.467 0.50345 1.0038 1.9873 0.9703 3558708 ACon1_000782 C[C@@H]/1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(=C)C)[C@@H](OC(=O)C(=C)C)[C@@](C)(O)C(=O)/C=C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H03 mock treatment 0.563 0.60839 0.9001 -0.143 -0.050896 -0.0731 0.118 0.15445 0.3079 0.6553 0.6868 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H04 mock treatment 0.143 0.18839 0.2787 0.211 0.3031 0.4351 0.313 0.34945 0.6968 0.8144 0.9388 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H05 compound treatment 0.692 0.73739 1.091 0.222 0.3141 0.4509 0.063 0.099445 0.1983 1.0047 0.8393 3552202 ACon1_000783 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](CC(O)C3=CCOC3=O)C(=C)CC[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H06 compound treatment -0.492 -0.44661 -0.6608 -0.517 -0.4249 -0.6099 -0.1 -0.063555 -0.1267 -0.8068 -0.8884 3558285 ACon1_000784 C[C@H]1[C@H]2[C@H](CC3C4C[C@@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)C4CC[C@]23C)O[C@@]%101CCC(C)CO%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H07 compound treatment -0.04 0.0053863 0.008 0.2 0.2921 0.4193 0.105 0.14145 0.282 0.4095 0.8103 3558479 ACon1_000785 C[C@@]1(CCC2=C(C1)C(=O)CC3[C@@](C)(CCC[C@@]32C)C(=O)O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H08 compound treatment -0.484 -0.43861 -0.649 -0.524 -0.4319 -0.62 -0.25 -0.21355 -0.4258 -0.9785 -0.985 3553528 ACon1_000786 CC(C)C(=O)OC/C(=C/CCC(=C)C1CC=C(CO)C(C1)OC(=O)C(C)C)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H09 compound treatment 0.0 0.045386 0.0672 1.696 1.7881 1.9295 0.2 0.23645 0.4714 1.425 0.717 3558737 ACon1_000787 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H10 compound treatment 0.31 0.35539 0.5258 0.5 0.5921 0.8499 0.556 0.59245 1.1813 1.4763 0.9541 3559235 ACon1_000788 CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5C6CC(C)(C)CC[C@@]6(CC[C@]54C)C(=O)OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C2(C)C)C(O)C(O)C1OC9OCC(O)(COC%10OCC(O)C(OC%11OCC(OC%12OCC(O)(CO)C%12O)C(O)C%11O)C%10O)C9O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H11 compound treatment 0.343 0.38839 0.5746 -0.074 0.018104 0.026 0.2 0.23645 0.4714 0.619 0.8322 3557942 ACon1_000789 CC1CCC2(C)C(CC(=O)C=C2C)C1(C)CC/C(=C\C(=O)O)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H12 compound treatment 0.702 0.74739 1.1058 0.172 0.2641 0.3791 0.474 0.51045 1.0178 1.4449 0.9322 3552656 ACon1_000790 C[C@@H]1C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)c3ccccc3)[C@@H]4[C@@H](OC(=O)C)[C@]12OC4(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H13 compound treatment 0.083 0.12839 0.19 0.167 0.2591 0.3719 0.118 0.15445 0.3079 0.5022 0.9678 1712662 ACon1_000791 COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H14 compound treatment 0.033 0.078386 0.116 0.118 0.2101 0.3016 0.133 0.16945 0.3379 0.4361 0.9329 3557252 ACon1_000792 CC1CCC2C(C)(C)[C@@H](O)CC[C@]2(C)C31Cc4c(O3)c5CN(C(CCC(=O)O)C(=O)O)C(=O)c5cc4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H15 compound treatment 0.0 0.045386 0.0672 0.095 0.1871 0.2686 -0.062 -0.025555 -0.051 0.1644 0.5841 3559760 ACon1_000793 COc1cc(OC)c2c(=O)c(OC)c(oc2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H16 compound treatment 0.643 0.68839 1.0185 0.632 0.7241 1.0394 0.5 0.53645 1.0696 1.8057 0.9998 3558095 ACon1_000794 COC1CC(O[C@H]2CC[C@]3(C)C4[C@H](OC(=O)C)[C@@H](OC(=O)/C(=C/C)/C)[C@]5(C)[C@H](CC[C@]5(O)[C@]4(O)CC=C3C2)C(=O)C)OC(C)C1OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H17 compound treatment 0.192 0.23739 0.3512 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.2497 0.6593 3557608 ACon1_000795 COC(=O)C1=CCC[C@@H]2[C@@]3(CC(OC3=O)c4ccoc4)[C@H](C)CC[C@]21C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H18 compound treatment -0.645 -0.59961 -0.8872 -0.471 -0.3789 -0.5439 -0.4 -0.36355 -0.7249 -1.2447 -0.9815 3558016 ACon1_000796 COc1c(oc2c(OC)c(O)cc(O)c2c1=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H19 mock treatment -0.192 -0.14661 -0.2169 -0.048 0.044104 0.0633 0.25 0.28645 0.5711 0.2411 0.3925 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H20 mock treatment -0.273 -0.22761 -0.3368 0.19 0.2821 0.4049 0.3 0.33645 0.6708 0.4267 0.5003 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H21 compound treatment 0.273 0.31839 0.4711 -0.042 0.050104 0.0719 0.048 0.084445 0.1684 0.4107 0.8126 3558356 ACon1_000797 CCC1C2O[C@H]3OC=C([C@H]4C=C[C@]2(OC1=O)[C@@H]34)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H22 compound treatment 0.067 0.11239 0.1663 0.083 0.1751 0.2514 0.278 0.31445 0.627 0.6031 0.867 3558238 ACon1_000798 CC(O)(C=C)C(O)CC1C(=C)CCC2C(C)(CCCC12C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H23 compound treatment 0.526 0.57139 0.8454 -0.273 -0.1809 -0.2597 0.182 0.21845 0.4356 0.5896 0.5981 3553600 ACon1_000799 CC(C)C1NC(=O)/C(=C/c2nc[nH]c2C(C)(C)C=C)/NC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 H24 compound treatment 0.423 0.46839 0.693 0.214 0.3061 0.4394 0.211 0.24745 0.4934 0.9386 0.9803 3558108 ACon1_000800 CC1(C)[C@H]2C[C@@H]1C(=CC2)CO[C@@H]3O[C@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I01 compound treatment 0.158 0.20339 0.3009 0.263 0.3551 0.5097 0.188 0.22445 0.4475 0.7264 0.9789 3558341 ACon1_000801 COC(=O)C1=C[C@@H](O)[C@@H](O)[C@@H](C1)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I02 compound treatment 0.211 0.25639 0.3793 -0.056 0.036104 0.0518 0.063 0.099445 0.1983 0.3634 0.8429 3558497 ACon1_000802 CC1=CC(=O)C2=C(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]4[C@H](OC(=O)C4=C)[C@@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I03 compound treatment 0.154 0.19939 0.295 -0.056 0.036104 0.0518 -0.062 -0.025555 -0.051 0.1708 0.5622 3558461 ACon1_000803 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CCC=C2COC(=O)C)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I04 compound treatment -0.286 -0.24061 -0.356 -0.125 -0.032896 -0.0472 -0.062 -0.025555 -0.051 -0.2622 -0.7229 3558501 ACon1_000804 CC(OC1OC(CO)C(O)C(O)C1O)C2C(O)CC3C4CCC5=CC(=O)CCC5(C)C4CCC23C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I05 mock treatment 0.048 0.093386 0.1382 0.235 0.3271 0.4695 0.067 0.10345 0.2063 0.4699 0.8848 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I06 mock treatment 0.111 0.15639 0.2314 0.059 0.1511 0.2169 -0.062 -0.025555 -0.051 0.2294 0.7142 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I07 compound treatment 0.091 0.13639 0.2018 0.222 0.3141 0.4509 -0.133 -0.096555 -0.1925 0.2657 0.5011 3557857 ACon1_000805 COc1c2ccoc2c(OC)c3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I08 compound treatment -0.053 -0.0076137 -0.0113 0.222 0.3141 0.4509 0.2 0.23645 0.4714 0.526 0.8062 3614493 ACon1_000806 COc1cc(O)c2c(=O)cc(oc2c1OC)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I09 compound treatment -0.05 -0.0046137 -0.0068 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 0.0224 0.2871 3557926 ACon1_000807 CC1(C)C2CC(OC3OC(CO)C(O)C(O)C3O)C1(C)CC2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I10 compound treatment 0.4 0.44539 0.659 0.389 0.4811 0.6906 -0.133 -0.096555 -0.1925 0.668 0.686 3558796 ACon1_000808 COc1cc(O)c(OC)c2OC(CC(=O)c12)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I11 compound treatment 0.0 0.045386 0.0672 0.105 0.1971 0.2829 0.05 0.086445 0.1724 0.3016 0.8923 3558071 ACon1_000809 CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c3ccc(O)cc3)[C@H]4CCC(CO)[C@H]41 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I12 compound treatment -0.774 -0.72861 -1.078 -0.05 0.042104 0.0604 0.0 0.036445 0.0727 -0.5455 -0.5041 2084711 ACon1_000810 CC(=CCc1c(O)ccc2ccc(=O)oc12)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I13 compound treatment 0.167 0.21239 0.3142 0.105 0.1971 0.2829 0.176 0.21245 0.4236 0.5893 0.9847 3558138 ACon1_000811 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(COC(=O)/C=C/c5ccc(O)cc5)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I14 compound treatment -0.053 -0.0076137 -0.0113 -0.111 -0.018896 -0.0271 -0.067 -0.030555 -0.0609 -0.0573 -0.8478 3555622 ACon1_000812 O[C@H]1[C@@H](O)[C@H](OC(=O)Cc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1OC(=O)Cc3ccc(O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I15 compound treatment 0.053 0.098386 0.1456 0.188 0.2801 0.4021 0.267 0.30345 0.605 0.6655 0.8982 3558149 ACon1_000813 OC[C@H]1O[C@@H](OC/C/2=C\[C@H]3OC(=O)C(=C)[C@@H]3[C@@H]4C/C(=C\CC2)/C(=O)O4)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I16 compound treatment 0.524 0.56939 0.8424 0.313 0.4051 0.5815 0.375 0.41145 0.8204 1.2958 0.9878 3557723 ACon1_000814 CC1[C@@H]2CC/C(=C/CC/C(=C/[C@H]2OC1=O)/C)/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I17 compound treatment 0.143 0.18839 0.2787 0.0 0.092104 0.1322 0.188 0.22445 0.4475 0.4956 0.9118 3558279 ACon1_000815 C/C(=C\CCC(O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/CCC(C)(O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I18 compound treatment 0.8 0.84539 1.2508 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.8404 0.6671 3558214 ACon1_000816 C[C@H]1[C@H]2[C@H](OC1=O)/C=C(\C)/[C@H](C/C=C(\C)/C[C@@H]2O)OC(=O)C(=C)[C@@H]3CCC(=C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=C)[C@@H]4C3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I19 compound treatment 0.095 0.14039 0.2077 0.056 0.1481 0.2126 0.067 0.10345 0.2063 0.3617 0.9999 3614503 ACon1_000817 CC1OC(=O)CC2C(=CC3(O)CC(C)(C)CC213)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I20 compound treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.206 0.8639 1072848 ACon1_000818 COc1c(oc2cc(O)cc(O)c2c1=O)c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I21 mock treatment 0.0 0.045386 0.0672 0.056 0.1481 0.2126 -0.133 -0.096555 -0.1925 0.0504 0.171 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I22 mock treatment 0.1 0.14539 0.2151 0.222 0.3141 0.4509 0.133 0.16945 0.3379 0.5796 0.961 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I23 compound treatment 0.095 0.14039 0.2077 0.158 0.2501 0.359 0.0 0.036445 0.0727 0.3692 0.8767 3554830 ACon1_000819 COc1cc(c(OC)c2oc3cc(O)c(O)cc3c12)c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 I24 compound treatment 0.065 0.11039 0.1633 0.053 0.1451 0.2083 -0.1 -0.063555 -0.1267 0.1414 0.4818 3558502 ACon1_000820 COc1cc2OCOc2cc1c3coc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4c3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J01 compound treatment 0.048 0.093386 0.1382 0.056 0.1481 0.2126 0.063 0.099445 0.1983 0.317 0.9848 3553370 ACon1_000821 CC(=O)OC[C@@]12C[C@H](O)C(=C[C@H]2O[C@@H]3[C@H](O)[C@@H](OC(=O)C)[C@@]1(C)[C@@]43CO4)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J02 compound treatment 0.5 0.54539 0.8069 0.474 0.5661 0.8126 0.412 0.44845 0.8942 1.4513 0.9989 3558605 ACon1_000822 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5[C@H](O)C[C@]43C)C2C1)C(=O)OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J03 compound treatment 0.091 0.13639 0.2018 -0.15 -0.057896 -0.0831 -0.062 -0.025555 -0.051 0.0391 0.1745 3558664 ACon1_000823 CC(C(=O)O)[C@@]12CC[C@H](C)[C@H](CCC(=O)O)C(C)C2O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J04 compound treatment 0.25 0.29539 0.437 0.294 0.3861 0.5542 0.286 0.32245 0.6429 0.9435 0.9882 3559918 ACon1_000824 CC(=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3C(=O)[C@H](O)[C@H](Oc13)c4ccc(O)cc4)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J05 mock treatment 0.091 0.13639 0.2018 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2348 0.9319 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J06 mock treatment -0.143 -0.097614 -0.1444 0.063 0.1551 0.2226 -0.062 -0.025555 -0.051 0.0157 0.0583 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J07 compound treatment 0.346 0.39139 0.5791 0.118 0.2101 0.3016 0.2 0.23645 0.4714 0.7806 0.9694 3558736 ACon1_000825 CC1CCC2(C)C(CCC=C2C(=O)O)C1(C)CCC3=CC(O)OC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J08 compound treatment -0.19 -0.14461 -0.214 0.0 0.092104 0.1322 0.267 0.30345 0.605 0.3021 0.4611 3558372 ACon1_000826 CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@H]23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J09 compound treatment 0.143 0.18839 0.2787 0.333 0.4251 0.6102 0.176 0.21245 0.4236 0.7578 0.9551 3558673 ACon1_000827 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3c(=O)cc(oc3c1OC)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J10 compound treatment -0.143 -0.097614 -0.1444 -0.167 -0.074896 -0.1075 -0.125 -0.088555 -0.1766 -0.2474 -0.981 3553747 ACon1_000828 CC(O)C(C)CC/C=C(\C)/C(O)C/C=C(\C)/C=C/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J11 compound treatment -0.727 -0.68161 -1.0085 -0.2 -0.1079 -0.1549 -0.118 -0.081555 -0.1626 -0.7656 -0.741 3614508 ACon1_000829 COc1cc(oc(=O)c1C)/C(=C/C(C)CCCC(=O)O)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J12 compound treatment -0.029 0.016386 0.0242 0.182 0.2741 0.3935 -0.053 -0.016555 -0.033 0.2221 0.5615 3554483 ACon1_000830 CN1C(=O)C23CC4=CC=CC(OC(=O)C)C4N3C(=O)C1(CO)SS2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J13 compound treatment -0.4 -0.35461 -0.5247 0.111 0.2031 0.2915 -0.105 -0.068555 -0.1367 -0.2135 -0.3468 3559771 ACon1_000831 COc1ccc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J14 compound treatment 0.1 0.14539 0.2151 0.111 0.2031 0.2915 -0.059 -0.022555 -0.045 0.2666 0.7301 3557886 ACon1_000832 COc1cc(CCCO)cc2C(CO)C(Oc21)c3ccc(OC)c(OC4OC(CO)C(O)C(O)C4O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J15 compound treatment -0.435 -0.38961 -0.5765 -0.227 -0.1349 -0.1936 -0.222 -0.18555 -0.37 -0.6582 -0.9247 3559738 ACon1_000833 COC1=CC(C)c2c(C)c3c(C)coc3c(OC)c2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J16 compound treatment 0.857 0.90239 1.3351 0.471 0.5631 0.8083 0.286 0.32245 0.6429 1.6087 0.953 3558192 ACon1_000834 C[C@H]1[C@H]2[C@H](CC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]6O)O[C@@]91CCC(C)CO9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J17 compound treatment 0.091 0.13639 0.2018 0.056 0.1481 0.2126 0.067 0.10345 0.2063 0.3583 0.9998 3558487 ACon1_000835 CC1=C2[C@H](O)C(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J18 compound treatment 0.0 0.045386 0.0672 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.2955 0.7677 3553097 ACon1_000836 C[C@H]1[C@H]2[C@H](OC1=O)/C=C(\C)/[C@H](C/C=C(\C)/C[C@@H]2O)OC(=O)C(=C)[C@@H]3CCC(=C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO[C@H]6OC[C@](O)(CO)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(=C)[C@@H]4C3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J19 compound treatment 0.172 0.21739 0.3216 0.063 0.1551 0.2226 0.067 0.10345 0.2063 0.4333 0.9799 3614518 ACon1_000837 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2CO1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J20 compound treatment 0.2 0.24539 0.3631 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 0.2019 0.5439 3558583 ACon1_000838 C/C=C(/C)\C(=O)OC1C(=C)C2CC31CCC4[C@](C)(CCC[C@]4(C)C3CC2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J21 mock treatment 0.238 0.28339 0.4193 0.176 0.2681 0.3849 0.118 0.15445 0.3079 0.6421 0.9922 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J22 mock treatment 0.524 0.56939 0.8424 0.222 0.3141 0.4509 0.133 0.16945 0.3379 0.9418 0.9292 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J23 compound treatment 0.391 0.43639 0.6457 0.316 0.4081 0.5858 0.222 0.25845 0.5153 1.0085 0.9958 3558317 ACon1_000839 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)C5CC[C@]6(C)[C@H](CC[C@]6(O)[C@@H]5CCC4=C3)c7ccc(=O)oc7)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 J24 compound treatment -0.429 -0.38361 -0.5676 0.0 0.092104 0.1322 -0.05 -0.013555 -0.027 -0.267 -0.4576 3614523 ACon1_000840 COC1C(=O)Nc2ccc3C=CC(C)(CCC=C(C)C)Oc3c2C1(O)c4ccc(OC)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K01 compound treatment -0.304 -0.25861 -0.3826 -0.211 -0.1189 -0.1707 -0.333 -0.29655 -0.5913 -0.6608 -0.9119 3558362 ACon1_000841 CC(=CCC/C(=C/C(O)C/C(=C/C(O)CC(C)(O)C=C)/C)/C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K02 compound treatment -0.217 -0.17161 -0.2539 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.0488 0.1384 3558452 ACon1_000842 COc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K03 compound treatment 0.273 0.31839 0.4711 0.105 0.1971 0.2829 0.0 0.036445 0.0727 0.4773 0.8611 3558557 ACon1_000843 C/C(=C/COc1c(OC2OC(CO)C(O)C(O)C2O)ccc3ccc(=O)oc13)/CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K04 compound treatment 0.455 0.50039 0.7403 0.353 0.4451 0.6389 0.067 0.10345 0.2063 0.9154 0.9159 3558485 ACon1_000844 CC1[C@H]2C[C@@H]3[C@@H](CC[C@@]3(C)O)C(=C)CC2OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K05 compound treatment 0.095 0.14039 0.2077 0.167 0.2591 0.3719 0.267 0.30345 0.605 0.684 0.9243 3557306 ACon1_000845 CC1=CC2O[C@@H]3[C@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@](C)(C53CO5)[C@@]2(CO)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K06 compound treatment 0.348 0.39339 0.582 0.0 0.092104 0.1322 -0.059 -0.022555 -0.045 0.3864 0.6456 3614529 ACon1_000846 COc1ccc2C(=O)[C@]3(O)[C@@H](COc4cc5OCOc5cc43)Oc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K07 mock treatment 0.381 0.42639 0.6309 0.176 0.2681 0.3849 0.188 0.22445 0.4475 0.8448 0.9779 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K08 mock treatment 0.364 0.40939 0.6057 0.176 0.2681 0.3849 0.313 0.34945 0.6968 0.9742 0.9739 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K09 compound treatment 0.808 0.85339 1.2626 -0.235 -0.1429 -0.2051 0.563 0.59945 1.1952 1.3006 0.7429 3558035 ACon1_000847 CC1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3C(CO)C(O)CC31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K10 compound treatment 0.423 0.46839 0.693 0.6 0.6921 0.9935 0.278 0.31445 0.627 1.3357 0.9793 3554481 ACon1_000848 CN1C(=O)[C@@]2(Cc3ccccc3)SSS[C@]1(CO)C(=O)N2C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K11 compound treatment 0.208 0.25339 0.3749 -0.158 -0.065896 -0.0946 0.105 0.14145 0.282 0.3247 0.6784 3614533 ACon1_000849 CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K12 compound treatment 0.324 0.36939 0.5465 0.05 0.1421 0.204 0.053 0.089445 0.1783 0.5363 0.8791 3558064 ACon1_000850 COc1cc2oc(cc(=O)c2c(O)c1OC)c3ccc(O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K13 compound treatment 0.35 0.39539 0.585 0.389 0.4811 0.6906 0.167 0.20345 0.4056 0.9707 0.9787 3558118 ACon1_000851 COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)cc(O)c3c(=O)cc(oc13)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K14 compound treatment 0.13 0.17539 0.2595 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2681 0.8932 3557898 ACon1_000852 C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K15 mock treatment 0.227 0.27239 0.403 0.235 0.3271 0.4695 0.067 0.10345 0.2063 0.6229 0.9549 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K16 mock treatment 0.455 0.50039 0.7403 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.6229 0.7987 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K17 compound treatment 0.5 0.54539 0.8069 0.278 0.3701 0.5313 0.133 0.16945 0.3379 0.9677 0.9455 3558293 ACon1_000853 CC(C)c1cc2CCC3C(C)(CO)C[C@H](O)C[C@]3(C)c2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K18 compound treatment 0.304 0.34939 0.5169 0.188 0.2801 0.4021 0.176 0.21245 0.4236 0.7752 0.9939 3558216 ACon1_000854 CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CC1)C(=CC2=O)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K19 compound treatment 0.091 0.13639 0.2018 0.118 0.2101 0.3016 0.063 0.099445 0.1983 0.4051 0.9797 3553957 ACon1_000855 CC1C(OC(=O)C)C(OC(=O)C)C2=C(CCCC2(C)C)C1(C)CCC(C)(O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K20 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.25 0.28645 0.5711 0.4449 0.7539 3558262 ACon1_000856 CC(C)C(O)(C(=O)C)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K21 compound treatment 0.308 0.35339 0.5229 -0.059 0.033104 0.0475 0.056 0.092445 0.1843 0.4357 0.7831 3558329 ACon1_000857 COc1c(O)cc(CCc2cc(O)cc(O)c2)cc1CC(O)C(=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K22 compound treatment -0.292 -0.24661 -0.3649 -0.05 0.042104 0.0604 -0.176 -0.13955 -0.2783 -0.3364 -0.7269 3553545 ACon1_000858 CC(C)C(OC(=O)C)c1nc2ccccc2c(=O)n1C3CC4(OC3=O)C5N(O)C(C)(C)C(=O)N5c6ccccc64 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K23 mock treatment 0.0 0.045386 0.0672 0.105 0.1971 0.2829 0.105 0.14145 0.282 0.365 0.9009 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 K24 mock treatment 0.5 0.54539 0.8069 0.45 0.5421 0.7782 0.368 0.40445 0.8064 1.3807 0.9999 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L01 compound treatment 0.786 0.83139 1.2301 0.316 0.4081 0.5858 -0.118 -0.081555 -0.1626 0.9545 0.6957 3552660 ACon1_000859 C[C@@H]1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(=C)C)[C@@H](OC(=O)C)[C@@](C)(O)C(=O)[C@H]3O[C@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L02 compound treatment -0.406 -0.36061 -0.5335 -0.222 -0.1299 -0.1865 -0.059 -0.022555 -0.045 -0.4417 -0.779 3558654 ACon1_000860 COc1cc(/C=C/C(=O)CC(=O)\C=C\c2ccc(O)c(O)c2)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L03 compound treatment 0.75 0.79539 1.1768 0.3 0.3921 0.5628 0.294 0.33045 0.6589 1.3848 0.9476 3558666 ACon1_000861 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)C(=C)[C@H]1CCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L04 compound treatment -0.037 0.0083863 0.0124 0.053 0.1451 0.2083 0.125 0.16145 0.3219 0.3133 0.8166 3559920 ACon1_000862 CC(=CCc1c(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3C(=O)[C@H](O)[C@H](Oc13)c4ccc(O)cc4)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L05 compound treatment 0.292 0.33739 0.4992 0.0 0.092104 0.1322 -0.125 -0.088555 -0.1766 0.2626 0.4812 3558706 ACon1_000863 CC1C2C3=CCC4C5(C)C[C@@H](O)[C@H](O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CCC1=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L06 compound treatment 0.607 0.65239 0.9652 0.35 0.4421 0.6346 0.318 0.35445 0.7067 1.3317 0.9834 3558287 ACon1_000864 C[C@H]1[C@H]2[C@H](CC3C4C[C@@H](O)[C@H]5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]6O)O[C@@]%111CCC(C)CO%11 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L07 mock treatment -0.077 -0.031614 -0.0468 -0.08 0.012104 0.0174 -0.1 -0.063555 -0.1267 -0.0901 -0.6618 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L08 mock treatment 0.27 0.31539 0.4666 -0.045 0.047104 0.0676 0.0 0.036445 0.0727 0.3504 0.7345 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L09 compound treatment 0.522 0.56739 0.8395 0.292 0.3841 0.5514 0.571 0.60745 1.2112 1.5023 0.9548 3552042 ACon1_000865 C/C=C(\C)/CC(/C=C(\C)/C(O)C(C)/C=C(\C)/C(O)C(C)/C=C/C(O)C/C=C/C(O)C(O)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L10 compound treatment 0.212 0.25739 0.3808 0.077 0.1691 0.2427 -0.105 -0.068555 -0.1367 0.2811 0.5957 3558492 ACon1_000866 COc1cc(CC2COC(C2COC(=O)C)c3ccc(O)c(OC)c3)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L11 compound treatment 0.61 0.65539 0.9697 0.514 0.6061 0.87 0.4 0.43645 0.8702 1.5646 0.9987 3614544 ACon1_000867 CC1CCC/C=C/2\C3C(OC(=C3C(=O)O1)\C=C\C=C\C=C\C(=O)O)C=CC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L12 compound treatment 0.458 0.50339 0.7448 0.038 0.1301 0.1868 0.19 0.22645 0.4515 0.7985 0.8964 3554712 ACon1_000868 COC(=O)c1cc(OC)cc(O)c1C(=O)c2c(O)cc(C)cc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L13 compound treatment -0.125 -0.079614 -0.1178 -0.095 -0.0028959 -0.0042 -0.111 -0.074555 -0.1487 -0.1562 -0.8235 3559773 ACon1_000869 COc1cc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)cc(OC)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L14 compound treatment 0.065 0.11039 0.1633 0.0 0.092104 0.1322 0.053 0.089445 0.1783 0.2736 0.9927 3558463 ACon1_000870 CC(C)c1cc2C3OC(=O)[C@@]4(CCCC(C)(C)C4[C@H]3O)c2c(O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L15 mock treatment 0.393 0.43839 0.6486 0.15 0.2421 0.3475 -0.059 -0.022555 -0.045 0.5492 0.7449 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L16 mock treatment -0.2 -0.15461 -0.2288 0.2 0.2921 0.4193 0.111 0.14745 0.294 0.2797 0.4988 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L17 compound treatment -0.04 0.0053863 0.008 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.074 0.8486 3555854 ACon1_000871 OC(=O)CCC1OC(=O)C(=C1c2ccccc2)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L18 compound treatment 0.071 0.11639 0.1722 0.1 0.1921 0.2758 0.158 0.19445 0.3877 0.4825 0.9535 3553101 ACon1_000872 C[C@H]1[C@H]2[C@H](OC1=O)/C=C(\C)/[C@H](C/C=C(\C)/C[C@@H]2O)OC(=O)C(=C)[C@@H]3CCC(=C)[C@@H]4C[C@H](O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(=C)[C@@H]4C3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L19 compound treatment 0.071 0.11639 0.1722 -0.04 0.052104 0.0748 -0.2 -0.16355 -0.3261 -0.0457 -0.1214 3614554 ACon1_000873 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2=CO1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L20 compound treatment 0.778 0.82339 1.2182 0.391 0.4831 0.6935 0.409 0.44545 0.8882 1.6165 0.9741 3558638 ACon1_000874 C/C=C(/C)\C(=O)O[C@H]\1C[C@@H]2[C@H](OC(=O)C2=C)[C@@H]3O[C@]3(C)CC/C=C1\C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L21 compound treatment -0.019 0.026386 0.039 0.13 0.2221 0.3188 -0.129 -0.092555 -0.1845 0.1001 0.2701 3554505 ACon1_000875 CO[C@@H]1C[C@]2(CC=C)[C@@H](C)[C@@H](OC2=C(OC)C1=O)c3cc4OCOc4c(OC)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L22 compound treatment -0.6 -0.55461 -0.8206 -0.138 -0.045896 -0.0659 -0.095 -0.058555 -0.1168 -0.5792 -0.6966 3558750 ACon1_000876 CC(=CCCC(=CCCC(=CC1C(O)C=C(C)C1=O)C)C(=O)O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L23 mock treatment 0.049 0.094386 0.1396 0.594 0.6861 0.9849 0.464 0.50045 0.9978 1.2253 0.8697 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 L24 mock treatment 0.596 0.64139 0.949 0.27 0.3621 0.5198 0.185 0.22145 0.4415 1.1029 0.9438 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M01 compound treatment 0.222 0.26739 0.3956 0.105 0.1971 0.2829 0.063 0.099445 0.1983 0.5062 0.9638 2112282 ACon1_000877 CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M02 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 3558453 ACon1_000878 COc1cc(ccc1O)c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M03 compound treatment -0.158 -0.11261 -0.1666 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.0992 0.3349 3558587 ACon1_000879 COc1cc(C[C@@H]2COC([C@@H]2CO)c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)ccc1O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M04 compound treatment 0.0 0.045386 0.0672 0.235 0.3271 0.4695 0.133 0.16945 0.3379 0.5049 0.867 3554680 ACon1_000880 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C)/[C@@H]1CC(=O)OCC(C3CCC(C)C3C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M05 compound treatment 0.0 0.045386 0.0672 -0.235 -0.1429 -0.2051 0.0 0.036445 0.0727 -0.0377 -0.1655 3553941 ACon1_000881 CC1=CC2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)(C43CO4)[C@@]2(CO)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M06 compound treatment 0.444 0.48939 0.7241 -0.316 -0.2239 -0.3214 0.0 0.036445 0.0727 0.2744 0.345 3559292 ACon1_000882 CO[C@H]1C[C@@H](Oc2c(CC=C(C)C)c(OC)cc(OC)c12)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M07 compound treatment 0.048 0.093386 0.1382 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 0.1061 0.6694 3557952 ACon1_000883 COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M08 compound treatment -0.3 -0.25461 -0.3767 -0.235 -0.1429 -0.2051 0.0 0.036445 0.0727 -0.294 -0.6757 3554197 ACon1_000884 CCC1(C)C(O)C2=COC(=C(C)C2=CC1=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M09 mock treatment 0.05 0.095386 0.1411 0.056 0.1481 0.2126 -0.133 -0.096555 -0.1925 0.0931 0.2912 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M10 mock treatment 0.105 0.15039 0.2225 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.2932 0.9271 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M11 compound treatment 0.476 0.52139 0.7714 0.474 0.5661 0.8126 0.444 0.48045 0.958 1.4676 0.9956 3553758 ACon1_000885 CC(O)CCCC1Cc2cccc(O)c2C(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M12 compound treatment -0.613 -0.56761 -0.8398 -0.211 -0.1189 -0.1707 -0.35 -0.31355 -0.6252 -0.9444 -0.8902 3554988 ACon1_000886 COc1cc(O)c2c(=O)oc3c(O)c(OC)cc(C)c3c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M13 mock treatment 0.167 0.21239 0.3142 0.05 0.1421 0.204 0.125 0.16145 0.3219 0.485 0.982 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M14 mock treatment 0.1 0.14539 0.2151 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.3403 0.9014 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M15 compound treatment -0.1 -0.054614 -0.0808 0.059 0.1511 0.2169 0.125 0.16145 0.3219 0.2644 0.6669 3614568 ACon1_000887 CC1OC(OC(=O)C2=CC3CC(C)(C)CC34C2CC(=O)OC4C)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M16 compound treatment 0.4 0.44539 0.659 0.294 0.3861 0.5542 0.067 0.10345 0.2063 0.8195 0.9256 3557904 ACon1_000888 Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)C[C@H](O)[C@H]2O)occc1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M17 compound treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.2831 0.9228 3554555 ACon1_000889 COC(=O)[C@]1(C)CCC[C@@]2(C)C1CC(OC(=O)C)C3=C2CC(OC(=O)C)[C@](C)(C=C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M18 compound treatment -0.062 -0.016614 -0.0246 -0.333 -0.2409 -0.3458 -0.059 -0.022555 -0.045 -0.2398 -0.686 3557955 ACon1_000890 CC(O)CCCCCCCCCC(Cc1cc(O)cc(O)c1)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M19 compound treatment 0.238 0.28339 0.4193 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.5906 0.9162 3558411 ACon1_000891 C[C@]1(O)CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M20 compound treatment 0.1 0.14539 0.2151 0.235 0.3271 0.4695 0.067 0.10345 0.2063 0.5144 0.9249 3554267 ACon1_000892 CCCCCC(O)C1OC(=O)CCC(O)C(O)/C=C/C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M21 compound treatment 0.2 0.24539 0.3631 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3279 0.834 3558351 ACon1_000893 Cc1cc(O)c2C(=O)c3c(O)cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc3C(=O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M22 compound treatment -0.316 -0.27061 -0.4004 0.158 0.2501 0.359 0.133 0.16945 0.3379 0.1712 0.2695 3552748 ACon1_000894 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](Oc4ccc5c(=O)c(coc5c4)c6ccc(O)cc6)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M23 compound treatment 0.143 0.18839 0.2787 -0.158 -0.065896 -0.0946 0.222 0.25845 0.5153 0.4038 0.6805 3558422 ACon1_000895 CC(=O)OC1C(=C)C2C[C@]31CCC4[C@@](C)(CCC[C@@]4(C)C3CC2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 M24 compound treatment -0.062 -0.016614 -0.0246 -0.05 0.042104 0.0604 -0.1 -0.063555 -0.1267 -0.0525 -0.3681 3558504 ACon1_000896 C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]3[C@@H](C[C@H](O)C3=C)C(=C)C[C@@H]2O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N01 compound treatment 0.2 0.24539 0.3631 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.3718 0.8752 3555900 ACon1_000897 OC[C@H]1O[C@@H](Oc2cc(O)cc3oc(=O)cc(c4ccc(O)c(O)c4)c23)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N02 compound treatment 0.25 0.29539 0.437 0.167 0.2591 0.3719 0.125 0.16145 0.3219 0.6529 0.9923 3614577 ACon1_000898 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1O)C(=O)OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N03 compound treatment -0.091 -0.045614 -0.0675 0.045 0.1371 0.1968 0.059 0.095445 0.1903 0.1845 0.6545 3558675 ACon1_000899 COc1ccccc1c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(OC)c(OC)c3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N04 compound treatment 0.1 0.14539 0.2151 0.059 0.1511 0.2169 0.2 0.23645 0.4714 0.5216 0.9285 3559922 ACon1_000900 CC(=CCc1c(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3C(=O)C[C@H](Oc13)c4ccc(O)cc4)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N05 compound treatment 0.174 0.21939 0.3246 0.111 0.2031 0.2915 0.067 0.10345 0.2063 0.4748 0.9839 3614580 ACon1_000901 CC1=CCC2C(C)(CO)CCCC2(C)C1CC34OC4C(O)C(=CC3O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N06 compound treatment 0.238 0.28339 0.4193 0.5 0.5921 0.8499 0.353 0.38945 0.7765 1.1811 0.964 3558417 ACon1_000902 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]5[C@H]3C=CO[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](OC(=O)C)[C@@H]2OC(=O)\C=C\c7ccc(OC)cc7)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N07 compound treatment 0.786 0.83139 1.2301 0.133 0.2251 0.3231 0.2 0.23645 0.4714 1.1689 0.8618 3557311 ACon1_000903 CC(C)CCC(O)C1CC(CO)OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N08 compound treatment -0.421 -0.37561 -0.5557 0.0 0.092104 0.1322 0.133 0.16945 0.3379 -0.0495 -0.0745 3558683 ACon1_000904 CC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(O)C4(C)C)C3(C)CCC12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N09 mock treatment 0.05 0.095386 0.1411 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.3456 0.8302 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N10 mock treatment 0.1 0.14539 0.2151 -0.412 -0.3199 -0.4592 0.133 0.16945 0.3379 0.0541 0.0888 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N11 compound treatment 0.364 0.40939 0.6057 2.3 2.3921 2.1297 0.647 0.68345 1.3627 2.3661 0.9101 3614587 ACon1_000905 CC1CCC/C=C/C/C=C\C(OC(=O)/C=C\C=C\C=C\C(=O)O)/C=C/C(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N12 compound treatment -0.118 -0.072614 -0.1074 0.053 0.1451 0.2083 0.15 0.18645 0.3718 0.2729 0.6209 3558740 ACon1_000906 COc1ccc(cc1)c2oc3cc(OC)cc(O)c3c(=O)c2OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N13 mock treatment 0.2 0.24539 0.3631 0.167 0.2591 0.3719 0.118 0.15445 0.3079 0.6021 0.9967 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N14 mock treatment 0.3 0.34539 0.511 0.222 0.3141 0.4509 0.375 0.41145 0.8204 1.029 0.9648 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N15 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.301 0.8492 3559368 ACon1_000907 CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(CO)C5CCC43C)C12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N16 compound treatment 0.381 0.42639 0.6309 0.08 0.1721 0.247 0.0 0.036445 0.0727 0.5488 0.8054 3552752 ACon1_000908 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)c6ccc(=O)oc6)[C@H](O)[C@H](O)[C@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N17 compound treatment 0.182 0.22739 0.3364 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.3897 0.9363 3553640 ACon1_000909 CC(C)Cc1cnc(CCC(=O)N)c(=O)[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N18 compound treatment 0.2 0.24539 0.3631 0.529 0.6211 0.8916 0.353 0.38945 0.7765 1.1727 0.9482 3558595 ACon1_000910 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2C1)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@H]7OC[C@](O)(CO)[C@H]7O)[C@H](O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N19 compound treatment 0.333 0.37839 0.5598 0.133 0.2251 0.3231 0.0 0.036445 0.0727 0.5517 0.8482 3614597 ACon1_000911 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(OC(=O)C)C2CO1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N20 compound treatment -0.35 -0.30461 -0.4507 -0.187 -0.094896 -0.1362 -0.2 -0.16355 -0.3261 -0.5271 -0.9204 3558712 ACon1_000912 CC(C)C(=O)OC/C(=C/CCC(=C)C1CC=C(COC(=O)C(C)C)C(O)C1)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N21 compound treatment 0.25 0.29539 0.437 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.4477 0.8936 3614600 ACon1_000913 CC(CCO)/C=C(\C)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N22 compound treatment 0.35 0.39539 0.585 0.278 0.3701 0.5313 0.313 0.34945 0.6968 1.0467 0.9936 3559260 ACon1_000914 CC1OC(OC2C(O)C(CO)OC(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6C7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)OC8OCC(OC9OCC(O)C(O)C9O)C(O)C8O)C3(C)C)C2O)C(O)C(OC%10OCC(O)(CO)C%10O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N23 compound treatment 0.167 0.21239 0.3142 0.05 0.1421 0.204 0.235 0.27145 0.5412 0.6117 0.9293 3558089 ACon1_000915 COC1CC(O[C@H]2CC[C@]3(C)C4[C@H](O)[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)C4CC=C3C2)[C@H](C)O)OC(C)C1OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 N24 compound treatment 0.171 0.21639 0.3202 0.053 0.1451 0.2083 0.15 0.18645 0.3718 0.5197 0.9751 3557301 ACon1_000916 CC(OC(=O)c1cccc(O)c1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O01 compound treatment 0.217 0.26239 0.3882 0.111 0.2031 0.2915 0.188 0.22445 0.4475 0.6508 0.9857 3557296 ACon1_000917 C[C@@H]1Cc2c(O)c(O)cc(O)c2C(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O02 compound treatment -0.619 -0.57361 -0.8487 -0.412 -0.3199 -0.4592 -0.25 -0.21355 -0.4258 -1.0009 -0.949 3497202 ACon1_000918 CC(=CCO)CCC1C(C)(O)CCC2C(C)(C)CCCC12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O03 compound treatment 0.286 0.33139 0.4903 0.118 0.2101 0.3016 0.125 0.16145 0.3219 0.6431 0.975 3558589 ACon1_000919 CSC(=O)OCC1=C[C@H](O)[C@H]2[C@@H]1[C@H](OC3OC(CO)C(O)C(O)C3O)OC=C2C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O04 compound treatment -0.81 -0.76461 -1.1313 -0.278 -0.1859 -0.2668 0.0 0.036445 0.0727 -0.7653 -0.6571 3558219 ACon1_000920 C[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@]1(C)CC/C(=C/CO)/CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O05 compound treatment 0.136 0.18139 0.2684 0.104 0.1961 0.2815 0.2 0.23645 0.4714 0.5897 0.9648 1045397 ACon1_000921 COc1ccc(cc1OC)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O06 compound treatment -0.227 -0.18161 -0.2687 0.188 0.2801 0.4021 0.0 0.036445 0.0727 0.119 0.2432 1046376 ACon1_000922 COc1c(O)c2c(=O)cc(oc2c(OC)c1OC)c3ccc(O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O07 compound treatment -0.125 -0.079614 -0.1178 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.0014 0.0095 3557981 ACon1_000923 OC[C@H]1O[C@@H](OC2OC=C(C3CCC(=C)C32)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O08 compound treatment -0.5 -0.45461 -0.6726 -0.316 -0.2239 -0.3214 -0.375 -0.33855 -0.675 -0.9636 -0.9582 3554706 ACon1_000924 COC(=O)c1cc(O)cc(OC)c1C(=O)c2c(O)cc(C)cc2OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O09 compound treatment 0.536 0.58139 0.8602 0.333 0.4251 0.6102 0.167 0.20345 0.4056 1.0831 0.9586 3551984 ACon1_000925 C/C(=C\OC(=O)/C=C/c1ccc(O)cc1)/C(O)C2OC(=O)/C(=C\COC3OC(CO)C(O)C(O)C3O)/C2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O10 compound treatment 0.292 0.33739 0.4992 0.05 0.1421 0.204 0.167 0.20345 0.4056 0.6402 0.9487 3558809 ACon1_000926 CC(C)(O)[C@@H]1Cc2cc3cc(c(=O)oc3cc2O1)C(C)(C)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O11 mock treatment 0.346 0.39139 0.5791 0.211 0.3031 0.4351 0.105 0.14145 0.282 0.7484 0.9628 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O12 mock treatment -0.032 0.013386 0.0198 0.05 0.1421 0.204 0.105 0.14145 0.282 0.292 0.8377 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O13 compound treatment 0.448 0.49339 0.73 0.222 0.3141 0.4509 0.059 0.095445 0.1903 0.7917 0.9008 3553125 ACon1_000927 C[C@H]1CC(O)C23COC(=O)[C@@H]3CCC[C@@H]2[C@]41C[C@H](OC4=O)c5ccoc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O14 compound treatment 0.6 0.64539 0.9549 0.063 0.1551 0.2226 0.25 0.28645 0.5711 1.0096 0.8897 3557917 ACon1_000928 C[C@]1(C[C@]2(O)O[C@@H]3O1)[C@]4(C[C@@H]2C34COC(=O)c5ccccc5)O[C@@H]6O[C@H](COC(=O)c7ccccc7)[C@@H](O)[C@H](O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O15 compound treatment 0.429 0.47439 0.7019 0.176 0.2681 0.3849 0.063 0.099445 0.1983 0.7419 0.8996 3555917 ACon1_000929 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3oc4c(O)c(O)ccc4c(=O)c3c2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O16 compound treatment 0.545 0.59039 0.8735 -0.167 -0.074896 -0.1075 0.0 0.036445 0.0727 0.4842 0.5483 3557831 ACon1_000930 CC1OC(OC2C(O)C(O)C(Oc3cc(O)c4c(=O)c(coc4c3)c5ccc(O)c(O)c5)OC2CO)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O17 compound treatment 0.909 0.95439 1.4121 0.102 0.1941 0.2786 0.2 0.23645 0.4714 1.2483 0.8242 3557287 ACon1_000931 CCCC1CCC(C(=C)C(=O)O)C(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O18 compound treatment 0.143 0.18839 0.2787 0.375 0.4671 0.6705 0.5 0.53645 1.0696 1.1656 0.9016 3558352 ACon1_000932 C[C@]12C[C@H](OC(=O)C(=C)C(O)CO)[C@@H]3[C@H](OC(=O)C3=C)C2C(CC[C@H]1O)C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O19 compound treatment 0.4 0.44539 0.659 0.235 0.3271 0.4695 0.375 0.41145 0.8204 1.1252 0.9765 1062453 ACon1_000933 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O20 compound treatment 0.037 0.082386 0.1219 0.316 0.4081 0.5858 0.063 0.099445 0.1983 0.5231 0.8298 3557279 ACon1_000934 COC1=CC(=O)C[C@@H](C)[C@@]21Oc3cc(OC)cc(OC)c3C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O21 compound treatment -0.037 0.0083863 0.0124 0.167 0.2591 0.3719 0.056 0.092445 0.1843 0.3283 0.7906 3558330 ACon1_000935 CC(C)(O)C1Cc2cc(CCc3cc(O)cc(O)c3)ccc2O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O22 compound treatment -0.174 -0.12861 -0.1903 -0.4 -0.3079 -0.442 -0.158 -0.12155 -0.2424 -0.505 -0.9372 3553357 ACon1_000936 CC(=O)OC/C/1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O23 compound treatment -0.48 -0.43461 -0.643 -0.316 -0.2239 -0.3214 -0.222 -0.18555 -0.37 -0.7704 -0.9529 3558425 ACon1_000937 COc1cc(/C=C/C(=O)OCc2ccccc2)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 O24 compound treatment -0.172 -0.12661 -0.1873 0.0 0.092104 0.1322 -0.053 -0.016555 -0.033 -0.0509 -0.2196 3555971 ACon1_000938 OCCC(CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P01 compound treatment 0.583 0.62839 0.9297 0.15 0.2421 0.3475 0.105 0.14145 0.282 0.9003 0.8725 3558656 ACon1_000939 C[C@@H]/1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(=C)C)[C@@H](OC(=O)C)[C@@](C)(O)C(=O)/C=C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P02 compound treatment 0.355 0.40039 0.5924 0.1 0.1921 0.2758 0.263 0.29945 0.5971 0.8459 0.9557 3558684 ACon1_000940 CC(=O)OC1CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(O)C4(C)C)C3(C)CCC2(C)C1C(C)(O)C(=O)CCC(C)(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P03 compound treatment 0.63 0.67539 0.9993 0.211 0.3031 0.4351 0.176 0.21245 0.4236 1.0727 0.9174 3558685 ACon1_000941 CC(=O)OC1CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)CCC2(C)C1C(C)(O)C(=O)CCC(C)(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P04 compound treatment -0.083 -0.037614 -0.0557 0.15 0.2421 0.3475 -0.056 -0.019555 -0.039 0.146 0.4123 3554701 ACon1_000942 COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P05 compound treatment -0.08 -0.034614 -0.0512 0.053 0.1451 0.2083 -0.111 -0.074555 -0.1487 0.0049 0.0186 3614622 ACon1_000943 CC1=CCC2C(C)(CCCC2(C)C1CC34OC4C(O)C(=C)C(O)C3O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P06 compound treatment -0.321 -0.27561 -0.4078 -0.368 -0.2759 -0.396 -0.053 -0.016555 -0.033 -0.4831 -0.8485 3558470 ACon1_000944 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C5CC[C@]43C)C(=O)O)C2C1)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P07 compound treatment -0.6 -0.55461 -0.8206 -0.143 -0.050896 -0.0731 -0.286 -0.24955 -0.4976 -0.8032 -0.8346 3553189 ACon1_000945 CC(=CCC/C(=C\CC\C(=C\CC\C(=C\CO)\CO)\C)/C(=O)O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P08 compound treatment -0.684 -0.63861 -0.9449 -0.217 -0.1249 -0.1793 -0.091 -0.054555 -0.1088 -0.7118 -0.7355 3554753 ACon1_000946 COc1c(C)cc(C(=O)/C=C/c2ccccc2)c(O)c1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P09 compound treatment -0.351 -0.30561 -0.4522 -0.522 -0.4299 -0.6171 0.0 0.036445 0.0727 -0.5754 -0.7487 3552709 ACon1_000947 C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)/C=C/C(=C/Cc2c(O)c(Cl)c(C)c(C=O)c2O)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P10 compound treatment -0.108 -0.062614 -0.0926 0.233 0.3251 0.4667 -0.15 -0.11355 -0.2264 0.0852 0.1617 3558180 ACon1_000948 COc1cc(CCCO)cc2[C@@H](CO)[C@@H](Oc21)c3ccc(OC)c(OC)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P11 mock treatment -0.059 -0.013614 -0.0201 0.156 0.2481 0.3561 0.071 0.10745 0.2142 0.3177 0.7635 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P12 mock treatment -0.152 -0.10661 -0.1577 0.471 0.5631 0.8083 0.16 0.19645 0.3917 0.6018 0.6598 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P13 compound treatment 0.111 0.15639 0.2314 0.25 0.3421 0.4911 0.158 0.19445 0.3877 0.641 0.9608 3553333 ACon1_000949 CC(=O)O[C@@H]1C[C@](C)(C=C)C=C2[C@H](O)CC3C(C)(C)CC[C@@H](OC(=O)C)[C@]3(C)C12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P14 compound treatment 0.3 0.34539 0.511 0.05 0.1421 0.204 0.526 0.56245 1.1215 1.0603 0.8488 3558552 ACon1_000950 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P15 compound treatment 0.444 0.48939 0.7241 0.421 0.5131 0.7365 -0.056 -0.019555 -0.039 0.8208 0.7941 3559386 ACon1_000951 CC(C)C(O)CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P16 compound treatment -0.192 -0.14661 -0.2169 0.25 0.3421 0.4911 -0.056 -0.019555 -0.039 0.1358 0.2522 3558472 ACon1_000952 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C5CC[C@]43C)C(=O)O)C2C1)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P17 compound treatment -0.16 -0.11461 -0.1696 0.05 0.1421 0.204 0.0 0.036445 0.0727 0.0618 0.2248 3558567 ACon1_000953 CC1=C(CCC2=CC(=O)OC2O)[C@@]3(C)CCC[C@@]4(C)[C@@H]3C(OC4=O)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P18 compound treatment -0.031 0.014386 0.0213 -0.15 -0.057896 -0.0831 0.053 0.089445 0.1783 0.0673 0.3399 3558599 ACon1_000954 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2C1)C(=O)OC6OCC(O[C@H]7OC[C@](O)(CO)[C@H]7O)C(O)C6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P19 compound treatment 0.387 0.43239 0.6397 0.0 0.092104 0.1322 -0.095 -0.058555 -0.1168 0.3783 0.57 3614634 ACon1_000955 CC(C)C1NC(=O)C(CC2(O)C3NC(Cc4ccccc4)C(=O)N3c5ccccc52)NC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P20 compound treatment 1.639 1.6844 1.9119 0.958 1.0501 1.5074 0.583 0.61945 1.2351 2.6872 0.9843 3551644 ACon1_000956 CC1Oc2c3C=CC(C)(C)Oc3c4c(cc(=O)oc4c2C(=O)C1C)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P21 compound treatment 0.477 0.52239 0.7729 -0.042 0.050104 0.0719 0.333 0.36945 0.7366 0.9131 0.8532 3554485 ACon1_000957 CN1C(=O)c2ccccc2NC(=O)[C@@]31O[C@@H]3c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P22 compound treatment 0.25 0.29539 0.437 0.455 0.5471 0.7853 0.25 0.28645 0.5711 1.0355 0.9724 3554963 ACon1_000958 COc1cc(O)c(C(=O)O)c(c1)c2c(C)cc(oc2=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P23 compound treatment -0.106 -0.060614 -0.0897 0.125 0.2171 0.3116 0.276 0.31245 0.623 0.4878 0.6946 3558309 ACon1_000959 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2292 P24 compound treatment -0.116 -0.070614 -0.1045 0.567 0.6591 0.9461 0.773 0.80945 1.614 1.4177 0.7566 3557994 ACon1_000960 C[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)C)[C@@]3(COC(=O)C)[C@H](C[C@@H]4[C@@H](OC(=O)c5ccccc5)[C@]13OC4(C)C)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A01 compound treatment 0.105 0.15039 0.2225 0.0 0.092104 0.1322 0.313 0.34945 0.6968 0.6071 0.8167 3554483 ACon1_000961 CN1C(=O)C23CC4=CC=CC(OC(=O)C)C4N3C(=O)C1(CO)SS2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A02 compound treatment 0.3 0.34539 0.511 0.167 0.2591 0.3719 0.063 0.099445 0.1983 0.6243 0.9424 3554004 ACon1_000962 CC1CC23OC3(/C=C(/C)\C(O)C(O)C4C(C(O)C(C)C2=O)C4(C)C)C1OC5OC(CO)C(O)C(O)C5O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A03 compound treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 -0.125 -0.088555 -0.1766 -0.0357 -0.1835 3614644 ACon1_000963 CC(C)CC1NC(=O)C23C1C(=CC(O)C3/C=C/CCC4OC4(C)C(O)CC2=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A04 compound treatment 0.05 0.095386 0.1411 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.3258 0.9845 3558783 ACon1_000964 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A05 compound treatment 0.3 0.34539 0.511 -0.294 -0.2019 -0.2898 0.0 0.036445 0.0727 0.1697 0.2866 3553738 ACon1_000965 CC(O)(CC[C@H]1C(=C)CCC2[C@@](C)(CCC[C@]12C)C(=O)O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A06 compound treatment -0.032 0.013386 0.0198 0.235 0.3271 0.4695 0.25 0.28645 0.5711 0.6123 0.8278 3558578 ACon1_000966 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6C7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)O)[C@]3(C)CO)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A07 compound treatment -0.409 -0.36361 -0.538 -0.238 -0.1459 -0.2094 -0.067 -0.030555 -0.0609 -0.4667 -0.8039 3558828 ACon1_000967 C/C/1=C\CCC2=CC(OC2=O)C(C)(C)/C=C\C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A08 compound treatment 0.45 0.49539 0.733 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.6873 0.8271 3554998 ACon1_000968 COC1CC(O[C@H]2CC[C@@]3(C)[C@H](CCC45OC56CC=C(C7=CC(=O)OC7)[C@@]6(C)CCC43)C2)OC(C)C1O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A09 compound treatment -0.2 -0.15461 -0.2288 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.0138 -0.0503 3558621 ACon1_000969 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@H](C[C@@]31O)OC(=O)/C=C/c4ccc(OC)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A10 compound treatment 0.1 0.14539 0.2151 0.05 0.1421 0.204 0.0 0.036445 0.0727 0.2839 0.9302 3558846 ACon1_000970 C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]4(C)CCC(=O)C(C)(C)C4CC3)/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A11 compound treatment -0.143 -0.097614 -0.1444 0.1 0.1921 0.2758 -0.111 -0.074555 -0.1487 -0.01 -0.029 3614654 ACon1_000971 CC(O)CC(=O)c1cc(O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A12 compound treatment -0.219 -0.17361 -0.2569 0.095 0.1871 0.2686 0.1 0.13645 0.2721 0.1638 0.3557 3553484 ACon1_000972 CC(C)(OO)C1=C[C@]23CCC4[C@@](C)(CCC[C@]4(C)C3C[C@@H]1OO2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A13 mock treatment 0.158 0.20339 0.3009 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.292 0.8675 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A14 mock treatment -0.211 -0.16561 -0.245 0.235 0.3271 0.4695 0.0 0.036445 0.0727 0.1716 0.3209 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A15 compound treatment -0.05 -0.0046137 -0.0068 0.059 0.1511 0.2169 0.063 0.099445 0.1983 0.2358 0.802 3558823 ACon1_000973 CC1CCC2C1C(OC3OC(CO)C(O)C(O)C3O)OC=C2C(=O)OC4C5OC5(C)C6C(OC7OC(CO)C(O)C(O)C7O)OC=CC46O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A16 compound treatment 0.25 0.29539 0.437 0.056 0.1481 0.2126 0.067 0.10345 0.2063 0.4942 0.936 3558930 ACon1_000974 OC1CCC(O)C(O)(C1O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A17 compound treatment 0.143 0.18839 0.2787 0.059 0.1511 0.2169 0.063 0.099445 0.1983 0.4006 0.9891 3558444 ACon1_000975 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A18 compound treatment -0.038 0.0073863 0.0109 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.4335 0.8253 3558953 ACon1_000976 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A19 compound treatment 0.348 0.39339 0.582 0.15 0.2421 0.3475 0.2 0.23645 0.4714 0.8089 0.9796 1113957 ACon1_000977 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A20 compound treatment -0.737 -0.69161 -1.0233 -0.529 -0.4369 -0.6271 -0.286 -0.24955 -0.4976 -1.2402 -0.9545 3558990 ACon1_000978 CCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A21 compound treatment 0.429 0.47439 0.7019 0.278 0.3701 0.5313 0.2 0.23645 0.4714 0.9841 0.9856 3558623 ACon1_000979 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A22 compound treatment 0.591 0.63639 0.9416 0.65 0.7421 1.0653 0.267 0.30345 0.605 1.508 0.976 3558955 ACon1_000980 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A23 compound treatment 0.042 0.087386 0.1293 0.05 0.1421 0.204 0.235 0.27145 0.5412 0.5049 0.8519 3554993 ACon1_000981 COc1cc(O)cc(c1)C2=C(C)CC(O)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 A24 compound treatment 0.25 0.29539 0.437 0.455 0.5471 0.7853 0.19 0.22645 0.4515 0.9664 0.9609 3552069 ACon1_000982 C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C3C(=C(O)C4(C)C1[C@]5(C)O[C@@]4(O)[C@@]3(C)O[C@@]52O)C(=O)\C=C\C=C\C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B01 compound treatment -0.25 -0.20461 -0.3027 -0.158 -0.065896 -0.0946 0.118 0.15445 0.3079 -0.0516 -0.1167 3558240 ACon1_000983 C[C@@H]1O[C@@H](Oc2ccc3c(=O)c(coc3c2)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B02 compound treatment 0.091 0.13639 0.2018 0.25 0.3421 0.4911 -0.062 -0.025555 -0.051 0.3706 0.6949 3554879 ACon1_000984 COc1cc(ccc1O)C2C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(CO)Cc4cc(OC)c(O)cc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B03 compound treatment 0.368 0.41339 0.6116 0.235 0.3271 0.4695 0.133 0.16945 0.3379 0.8193 0.9732 3559896 ACon1_000985 COc1ccc(cc1OC)c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B04 compound treatment -0.238 -0.19261 -0.285 -0.235 -0.1429 -0.2051 -0.133 -0.096555 -0.1925 -0.3941 -0.9842 2060503 ACon1_000986 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@@H](OC[C@H]34)c5ccc6OCOc6c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B05 compound treatment 0.0 0.045386 0.0672 0.118 0.2101 0.3016 -0.067 -0.030555 -0.0609 0.1777 0.5643 3557603 ACon1_000987 CC1(CCCC2(C)C3CCC4CC3(CC4(O)CO)CCC12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B06 compound treatment 0.05 0.095386 0.1411 0.125 0.2171 0.3116 0.063 0.099445 0.1983 0.3759 0.9506 3559134 ACon1_000988 Oc1ccc(cc1O)C2CC(=O)c3ccc(O)c(O)c3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B07 compound treatment -0.737 -0.69161 -1.0233 -0.333 -0.2409 -0.3458 -0.214 -0.17755 -0.354 -0.9948 -0.8752 3558984 ACon1_000989 C/C(=C\CCC1(C)C2CC3C(C2)C31C)/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B08 compound treatment 0.143 0.18839 0.2787 0.063 0.1551 0.2226 0.2 0.23645 0.4714 0.5617 0.95 3559662 ACon1_000990 COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B09 compound treatment -0.429 -0.38361 -0.5676 0.0 0.092104 0.1322 -0.437 -0.40055 -0.7987 -0.7125 -0.7206 3554161 ACon1_000991 CCC(C)CC(C)/C=C(\C)/[C@H]1OC2=C([C@@H](O)[C@@H]1O)C(=C)N(OC)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B10 compound treatment 0.905 0.95039 1.4061 0.167 0.2591 0.3719 0.118 0.15445 0.3079 1.2044 0.8101 3558358 ACon1_000992 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1C=CC43OC(=O)C(=C4)[C@H](C)OC(=O)/C=C/c5ccc(O)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B11 compound treatment 0.667 0.71239 1.054 0.3 0.3921 0.5628 0.059 0.095445 0.1903 1.0434 0.8623 3558976 ACon1_000993 COc1ccc(cc1)C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B12 compound treatment 0.189 0.23439 0.3468 0.2 0.2921 0.4193 0.158 0.19445 0.3877 0.6661 0.997 2102488 ACon1_000994 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B13 mock treatment 0.3 0.34539 0.511 0.316 0.4081 0.5858 0.125 0.16145 0.3219 0.8191 0.9735 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B14 mock treatment 0.182 0.22739 0.3364 -0.368 -0.2759 -0.396 0.0 0.036445 0.0727 0.0075 0.0144 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B15 compound treatment 0.474 0.51939 0.7685 0.056 0.1481 0.2126 0.267 0.30345 0.605 0.9157 0.9149 3559076 ACon1_000995 CC1C2C(CC3C4CC=C5C[C@@H](O)CC(O)[C@]5(C)C4CC[C@]23C)OC61CCC(C)CO6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B16 compound treatment 0.286 0.33139 0.4903 -0.062 0.030104 0.0432 0.067 0.10345 0.2063 0.4271 0.8003 3558644 ACon1_000996 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3c(cc(=O)oc3c1)c4ccc(O)c(O)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B17 compound treatment 0.318 0.36339 0.5376 0.125 0.2171 0.3116 0.0 0.036445 0.0727 0.5323 0.8508 3559113 ACon1_000997 Cc1c(O)c(C)c2oc(cc(=O)c2c1O)c3ccccc3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B18 compound treatment -0.048 -0.0026137 -0.0039 0.111 0.2031 0.2915 0.2 0.23645 0.4714 0.4383 0.7907 3559079 ACon1_000998 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(C=C)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B19 compound treatment 0.429 0.47439 0.7019 0.133 0.2251 0.3231 0.333 0.36945 0.7366 1.0171 0.9527 3558382 ACon1_000999 C[C@@H]1OC(O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(O)c(O)c3)O[C@@H](OCCc4ccc(O)c(O)c4)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B20 compound treatment 0.1 0.14539 0.2151 0.125 0.2171 0.3116 -0.067 -0.030555 -0.0609 0.2689 0.7012 3559123 ACon1_001000 O[C@@]12CO[C@@H]([C@H]2CO[C@@H]1c3ccc4OCOc4c3)c5ccc6OCOc6c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B21 compound treatment 0.682 0.72739 1.0762 0.294 0.3861 0.5542 0.118 0.15445 0.3079 1.1191 0.896 3559488 ACon1_001001 C/C=C(\COC(=O)C)/C(=O)O[C@@H]1CC2(C)OC(=CC2=O)\C(=C/[C@@H]3OC(=O)C(=C)C31)\C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B22 compound treatment -0.818 -0.77261 -1.1431 -0.667 -0.5749 -0.8252 -0.529 -0.49255 -0.9821 -1.7035 -0.9914 3553151 ACon1_001002 C[C@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B23 compound treatment -0.304 -0.25861 -0.3826 -0.1 -0.0078959 -0.0113 0.0 0.036445 0.0727 -0.1855 -0.4761 3552728 ACon1_001003 C[C@@H]1CCC2C(C)(C)CCC[C@@]2(C)[C@@]1(O)CCC(=CCO)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 B24 compound treatment -0.389 -0.34361 -0.5084 -0.15 -0.057896 -0.0831 -0.059 -0.022555 -0.045 -0.3675 -0.7106 329 ACon1_001004 CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)C)c4nc23)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C01 compound treatment -0.037 0.0083863 0.0124 0.05 0.1421 0.204 -0.294 -0.25755 -0.5135 -0.1716 -0.3104 3614681 ACon1_001005 CO[C@H]1C(=O)Nc2ccc(/C=C/C(=C)C)c(O)c2[C@]1(O)c3ccc(OC)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C02 compound treatment 0.286 0.33139 0.4903 0.25 0.3421 0.4911 0.2 0.23645 0.4714 0.8388 0.9998 3558734 ACon1_001006 CC1(C)C2CC[C@]3(CC4CC[C@H]3[C@]2(C)CCC1=O)C[C@@]4(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C03 compound treatment -0.55 -0.50461 -0.7466 0.176 0.2681 0.3849 0.188 0.22445 0.4475 0.0495 0.052 3553883 ACon1_001007 CC1(C)Oc2c(CCO)c3occ(c4ccc(O)c(O)c4)c(=O)c3c(O)c2C=C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C04 compound treatment 0.174 0.21939 0.3246 0.278 0.3701 0.5313 0.133 0.16945 0.3379 0.6892 0.973 3555922 ACon1_001008 OC1C(O)C(COC(=O)CC2(O)C=CC(=O)C=C2)OC(OC(=O)CC3(O)C=CC(=O)C=C3)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C05 compound treatment 0.591 0.63639 0.9416 0.389 0.4811 0.6906 0.333 0.36945 0.7366 1.3676 0.9906 3552112 ACon1_001009 C/C=C\1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C3[C@H]1CC(=O)OC[C@@H]4[C@@H](C)[C@@H](C[C@H]4C(C)CO)OC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C06 compound treatment 0.571 0.61639 0.912 0.333 0.4251 0.6102 -0.05 -0.013555 -0.027 0.8632 0.7865 3558787 ACon1_001010 C[C@@H]1O[C@@H](OCC2OC(OC3C(O)C(O)C(CO)OC3OC4C(O)C(O)C(CO)OC4Oc5c(oc6cc(O)cc(O)c6c5=O)c7ccc(O)c(O)c7)C(O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C07 compound treatment 0.385 0.43039 0.6368 0.353 0.4451 0.6389 0.188 0.22445 0.4475 0.9949 0.988 3558850 ACon1_001011 C[C@@H]1C(=O)[C@@H](O)[C@]2(COC(=O)C)[C@H](CCC[C@@]32CO3)[C@]41CC(OC4OC(=O)C)c5ccoc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C08 compound treatment -0.13 -0.084614 -0.1252 0.05 0.1421 0.204 0.188 0.22445 0.4475 0.3039 0.5988 3558834 ACon1_001012 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C09 compound treatment 0.464 0.50939 0.7537 0.111 0.2031 0.2915 0.05 0.086445 0.1724 0.703 0.8508 3554277 ACon1_001013 CCCCCC1CC(O)C(O)C(CC(=O)OC(CCC)CCCC(CC(=O)O1)OC2OC(CO)C(O)C(O)C2NC(=O)C)OC(=O)CC(C)(O)CC(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C10 compound treatment 0.192 0.23739 0.3512 -0.05 0.042104 0.0604 -0.056 -0.019555 -0.039 0.2152 0.6002 3558858 ACon1_001014 CC1OC(OC2C(O)C(C)OC(OCC3OC(OC4C(C)OC(Oc5cc(O)c6c(=O)c(O)c(oc6c5)c7ccc(O)c(O)c7)C(O)C4O)C(O)C(O)C3OC(=O)/C=C/c8ccc(O)cc8)C2O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C11 mock treatment 0.25 0.29539 0.437 0.25 0.3421 0.4911 0.053 0.089445 0.1783 0.6388 0.9378 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C12 mock treatment 0.0 0.045386 0.0672 0.158 0.2501 0.359 0.05 0.086445 0.1724 0.3456 0.8556 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C13 compound treatment -1.0 -0.95461 -1.4124 -0.037 0.055104 0.0791 -0.412 -0.37555 -0.7488 -1.2021 -0.751 3558742 ACon1_001015 CC1=CCC2[C@](C)(CCC[C@]2(C)[C@H]1CCc3ccoc3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C14 compound treatment 0.045 0.090386 0.1337 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.5044 0.9308 3558795 ACon1_001016 CC(O)(CC(=O)O)CC(=O)OCC1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C15 mock treatment -0.238 -0.19261 -0.285 0.375 0.4671 0.6705 0.188 0.22445 0.4475 0.481 0.5625 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C16 mock treatment -0.087 -0.041614 -0.0616 0.235 0.3271 0.4695 0.071 0.10745 0.2142 0.3592 0.6911 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C17 compound treatment 0.636 0.68139 1.0081 0.529 0.6211 0.8916 0.286 0.32245 0.6429 1.468 0.9842 3558891 ACon1_001017 CCCC1CCCCCCCCCC(=O)OC2C(OC3OC(CO)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4OC(=O)C(C)CC)C(O)C3O)C(O)C(C)OC2O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C18 compound treatment 0.958 1.0034 1.4846 0.389 0.4811 0.6906 0.167 0.20345 0.4056 1.49 0.8833 3558933 ACon1_001018 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@H]1O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7[C@@H]8CC(C)(C)CC[C@@]8(CC[C@]76C)C(=O)O)C4(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C19 compound treatment 0.28 0.32539 0.4814 0.176 0.2681 0.3849 0.125 0.16145 0.3219 0.686 0.9866 3614691 ACon1_001019 CC1CC(=O)c2c(C1)ccc3C(=O)c4cccc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)c4C(=O)c32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C20 compound treatment 0.231 0.27639 0.4089 0.1 0.1921 0.2758 0.25 0.28645 0.5711 0.7251 0.9608 3553736 ACon1_001020 CC(NC(=O)c1ccccc1N)C(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C21 compound treatment -1.129 -1.0836 -1.6033 -0.667 -0.5749 -0.8252 0.273 0.30945 0.617 -1.0459 -0.5488 3558991 ACon1_001021 CCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C22 compound treatment 7.64 7.6854 2.8275 7.6 7.6921 2.7577 7.611 7.6474 3.8037 5.4207 0.9886 3559021 ACon1_001022 CC(=C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)C2=C)/C=C(\CO)/CC/C=C(/C=O)\[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C23 compound treatment -0.143 -0.097614 -0.1444 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.0788 0.299 1102980 ACon1_001023 COc1cc(cc(OC)c1OC)C2C3C(COC3=O)Cc4cc5OCOc5cc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 C24 compound treatment 0.321 0.36639 0.5421 0.087 0.1791 0.2571 0.15 0.18645 0.3718 0.676 0.9578 3552625 ACon1_001024 C[C@@H]1C[C@@H](O)[C@]23CO[C@]3(CO)CCC[C@@H]2[C@]41C[C@H](OC4=O)c5ccoc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D01 compound treatment 0.231 0.27639 0.4089 0.053 0.1451 0.2083 0.368 0.40445 0.8064 0.8219 0.8858 3558448 ACon1_001025 O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(=O)cc(oc3c2)c4ccc(O)cc4)O[C@@H]([C@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D02 compound treatment 0.103 0.14839 0.2195 0.05 0.1421 0.204 -0.053 -0.016555 -0.033 0.2255 0.7478 1035250 ACon1_001026 CC(=O)c1c(O)cc(O)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D03 compound treatment 0.074 0.11939 0.1766 0.409 0.5011 0.7193 0.158 0.19445 0.3877 0.7411 0.8865 3558681 ACon1_001027 CC(C)C1CCC(C)(O)C2CCC(C21)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D04 compound treatment 1.821 1.8664 1.9882 1.476 1.5681 1.8351 -0.037 -5.5465E-4 -0.0011 2.2067 0.8156 3559064 ACon1_001028 COc1cc2OC(C)(C)C=Cc2c3O[C@H](CC(=O)c13)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D05 compound treatment 0.389 0.43439 0.6427 -0.05 0.042104 0.0604 0.0 0.036445 0.0727 0.4479 0.6895 3558585 ACon1_001029 COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D06 compound treatment 1.065 1.1104 1.5932 0.19 0.2821 0.4049 0.474 0.51045 1.0178 1.7413 0.9006 3555816 ACon1_001030 OC(=O)C(CCCCCCCCC=C)C1(CCC(=O)O1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D07 compound treatment -0.032 0.013386 0.0198 0.182 0.2741 0.3935 0.12 0.15645 0.3119 0.4187 0.8332 3557965 ACon1_001031 COc1cc2oc(c(OC)c(=O)c2c(O)c1OC)c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D08 compound treatment 0.278 0.32339 0.4785 0.321 0.4131 0.593 0.04 0.076445 0.1524 0.7066 0.9094 3559355 ACon1_001032 COc1cc(CC(CO)C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc3cc(OC)c(O)c(OC)c3)cc(OC)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D09 compound treatment 0.357 0.40239 0.5954 0.407 0.4991 0.7164 0.348 0.38445 0.7665 1.1999 0.9947 3558973 ACon1_001033 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D10 compound treatment 0.048 0.093386 0.1382 0.0 0.092104 0.1322 -0.045 -0.0085547 -0.0171 0.1463 0.7618 3554278 ACon1_001034 CCCCCC1OC2=C(C(O)C1(C)O)C(=O)N(OC)C2CSCC(O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D11 mock treatment 0.2 0.24539 0.3631 -0.128 -0.035896 -0.0515 0.0 0.036445 0.0727 0.2218 0.5934 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D12 mock treatment -0.039 0.0063863 0.0094 -0.179 -0.086896 -0.1247 3.318 3.3544 3.2136 1.7888 0.5562 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D13 compound treatment 0.385 0.43039 0.6368 -0.053 0.039104 0.0561 0.333 0.36945 0.7366 0.8254 0.8462 3558978 ACon1_001035 C/C(=C\C(=O)O)/CCC1C(=C)CCC2C(C)(C)C(O)CCC12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D14 compound treatment -1.179 -1.1336 -1.6772 -0.474 -0.3819 -0.5482 -0.474 -0.43755 -0.8724 -1.7886 -0.9086 3558688 ACon1_001036 CC(C)(C=C)c1cc2cc3ccoc3cc2oc1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D15 mock treatment 0.226 0.27139 0.4015 0.048 0.1401 0.2011 -0.095 -0.058555 -0.1168 0.2805 0.6046 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D16 mock treatment 0.607 0.65239 0.9652 0.25 0.3421 0.4911 0.706 0.74245 1.4804 1.6955 0.9244 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D17 compound treatment 0.048 0.093386 0.1382 0.05 0.1421 0.204 -0.182 -0.14555 -0.2902 0.03 0.0788 3559116 ACon1_001037 OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](C1)OC(=O)/C=C/c4ccc(O)c(O)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D18 compound treatment -0.273 -0.22761 -0.3368 -0.136 -0.043896 -0.063 -0.059 -0.022555 -0.045 -0.2568 -0.7431 3558901 ACon1_001038 O[C@@H](CCc1ccccc1)CC(=O)CCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D19 compound treatment 0.063 0.10839 0.1604 -0.091 0.0011041 0.0016 0.038 0.074445 0.1484 0.1792 0.8201 3554848 ACon1_001039 COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D20 compound treatment 0.111 0.15639 0.2314 -0.037 0.055104 0.0791 0.08 0.11645 0.2322 0.3133 0.9291 3559313 ACon1_001040 COC(=O)C[C@H]1/C(=C/COC(=O)\C=C\c2ccccc2)/[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D21 compound treatment -0.19 -0.14461 -0.214 -0.241 -0.1489 -0.2137 0.515 0.55145 1.0995 0.3879 0.3401 3552014 ACon1_001041 C/C=C(/C)\C(=O)O[C@H]1C(=C)[C@@H]2C[C@]31CC[C@@H]4[C@@](C)(CCC[C@@]4(C)[C@]3(O)CC2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D22 compound treatment 4.217 4.2624 2.5321 4.875 4.9671 2.5576 7.773 7.8094 3.8161 5.1418 0.9802 3559586 ACon1_001042 CC(=O)OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CC\C(=C\CC1)\CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D23 compound treatment -0.3 -0.25461 -0.3767 -0.257 -0.1649 -0.2367 0.125 0.16145 0.3219 -0.1683 -0.3065 3554758 ACon1_001043 COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)C(O)CC(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 D24 compound treatment 0.103 0.14839 0.2195 0.188 0.2801 0.4021 0.273 0.30945 0.617 0.7151 0.9306 3557336 ACon1_001044 CC(O)CC1=CC(OC1=O)C(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E01 mock treatment 0.143 0.18839 0.2787 0.0 0.092104 0.1322 0.25 0.28645 0.5711 0.567 0.8735 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E02 mock treatment 0.056 0.10139 0.15 0.167 0.2591 0.3719 0.2 0.23645 0.4714 0.5735 0.9266 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E03 compound treatment -0.053 -0.0076137 -0.0113 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.1843 0.7725 3553538 ACon1_001045 CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E04 compound treatment 0.15 0.19539 0.2891 0.118 0.2101 0.3016 0.067 0.10345 0.2063 0.4601 0.9876 3555006 ACon1_001046 COc1cc(OC)c2C(=O)OC(C)Cc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E05 compound treatment 0.45 0.49539 0.733 0.063 0.1551 0.2226 0.071 0.10745 0.2142 0.6754 0.8491 3558819 ACon1_001047 O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](O)CC2=C)C1=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E06 compound treatment 0.05 0.095386 0.1411 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 0.1484 0.902 3614704 ACon1_001048 Cc1c(O)cc2C(=O)C(O)(CCCO)OCc2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E07 compound treatment -0.05 -0.0046137 -0.0068 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1143 0.7572 3558866 ACon1_001049 C[C@@H]1O[C@@H](OC[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)c3c(O)cc4oc(cc(=O)c4c3O)c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E08 compound treatment -0.174 -0.12861 -0.1903 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.1062 0.2919 3558836 ACon1_001050 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E09 mock treatment 0.227 0.27239 0.403 0.167 0.2591 0.3719 0.2 0.23645 0.4714 0.7196 0.995 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E10 mock treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.2831 0.9228 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E11 compound treatment 0.0 0.045386 0.0672 0.278 0.3701 0.5313 0.125 0.16145 0.3219 0.5314 0.8504 3558576 ACon1_001051 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CCC(C)(C)CC5C6=CCC7[C@@]8(C)CC[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)C(C)(C)C8CC[C@@]7(C)[C@]6(C)CC4)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E12 compound treatment -0.083 -0.037614 -0.0557 0.0 0.092104 0.1322 -0.1 -0.063555 -0.1267 -0.029 -0.1513 3558478 ACon1_001052 CC(C)(O)c1cc(O)c2c(CCC3C(C)(CCCC32C)C(=O)O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E13 compound treatment 0.048 0.093386 0.1382 -0.111 -0.018896 -0.0271 0.313 0.34945 0.6968 0.4664 0.6561 3558756 ACon1_001053 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C)/[C@@H]1CC(=O)OCC(C)[C@@H]3C[C@H]4OC(=O)C5=CO[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)/C(=C/C)/[C@@H]5CC(=O)OC[C@@H]3[C@H]4C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E14 compound treatment 0.111 0.15639 0.2314 0.056 0.1481 0.2126 0.133 0.16945 0.3379 0.4514 0.9783 1859 ACon1_001054 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E15 compound treatment 1.684 1.7294 1.9317 1.471 1.5631 1.8328 0.474 0.51045 1.0178 2.761 0.9686 3558832 ACon1_001055 C/C/1=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C1)\CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E16 compound treatment 0.048 0.093386 0.1382 0.125 0.2171 0.3116 0.133 0.16945 0.3379 0.4548 0.9475 3555940 ACon1_001056 OC1CCC(=O)C(O)C1(O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E17 mock treatment 0.05 0.095386 0.1411 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 0.102 0.6255 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E18 mock treatment -0.25 -0.20461 -0.3027 0.063 0.1551 0.2226 0.0 0.036445 0.0727 -0.0043 -0.0112 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E19 compound treatment 0.091 0.13639 0.2018 -0.062 0.030104 0.0432 0.067 0.10345 0.2063 0.2605 0.893 3557853 ACon1_001057 CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC43C)C(=O)O)C2C1(C)O)C(=O)OC6OC(CO)C(O)C(O)C6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E20 compound treatment -0.087 -0.041614 -0.0616 -0.176 -0.083896 -0.1204 0.133 0.16945 0.3379 0.09 0.2473 3558986 ACon1_001058 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E21 compound treatment -0.625 -0.57961 -0.8576 -0.5 -0.4079 -0.5855 -0.462 -0.42555 -0.8485 -1.3231 -0.9866 3559000 ACon1_001059 CCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E22 compound treatment 0.55 0.59539 0.8809 0.412 0.5041 0.7236 0.333 0.36945 0.7366 1.3517 0.9959 3559026 ACon1_001060 CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C3CC[C@H]12)C(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E23 compound treatment -0.2 -0.15461 -0.2288 -0.278 -0.1859 -0.2668 -0.312 -0.27555 -0.5494 -0.6034 -0.9251 3558682 ACon1_001061 CC(C)c1ccc2c(c1)C(O)CC3C(C)(CO)CCCC32C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 E24 compound treatment -0.4 -0.35461 -0.5247 0.263 0.3551 0.5097 -0.053 -0.016555 -0.033 -0.0277 -0.0378 3552689 ACon1_001062 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)C5CC[C@]43C)C2[C@]1(C)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F01 mock treatment 0.105 0.15039 0.2225 0.053 0.1451 0.2083 0.176 0.21245 0.4236 0.4933 0.9453 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F02 mock treatment 0.2 0.24539 0.3631 0.118 0.2101 0.3016 0.313 0.34945 0.6968 0.786 0.934 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F03 compound treatment -0.15 -0.10461 -0.1548 -0.059 0.033104 0.0475 0.067 0.10345 0.2063 0.0572 0.218 3558778 ACon1_001063 Oc1ccc(/C=C/c2cc(O)cc(O)c2)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F04 compound treatment 0.05 0.095386 0.1411 0.118 0.2101 0.3016 0.267 0.30345 0.605 0.6049 0.8759 3559033 ACon1_001064 COc1cc(ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F05 compound treatment 0.095 0.14039 0.2077 0.278 0.3701 0.5313 0.133 0.16945 0.3379 0.6217 0.9378 425 ACon1_001065 Oc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F06 compound treatment 0.175 0.22039 0.3261 -0.187 -0.094896 -0.1362 0.067 0.10345 0.2063 0.2287 0.5589 3559139 ACon1_001066 C[C@]1(CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CCC12)C(=O)C4=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F07 compound treatment -0.35 -0.30461 -0.4507 -0.2 -0.1079 -0.1549 -0.2 -0.16355 -0.3261 -0.5379 -0.9315 3558995 ACon1_001067 CCCCCCCC(=O)CCc1ccc(O)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F08 compound treatment 0.238 0.28339 0.4193 0.235 0.3271 0.4695 0.267 0.30345 0.605 0.8625 0.9878 3557648 ACon1_001068 OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c2ccc(O)c(O)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F09 mock treatment 0.15 0.19539 0.2891 0.053 0.1451 0.2083 0.063 0.099445 0.1983 0.4016 0.985 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F10 mock treatment 0.1 0.14539 0.2151 0.15 0.2421 0.3475 0.125 0.16145 0.3219 0.5107 0.9816 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F11 compound treatment -0.048 -0.0026137 -0.0039 -0.2 -0.1079 -0.1549 0.059 0.095445 0.1903 0.0182 0.0743 3558481 ACon1_001069 COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F12 compound treatment 0.647 0.69239 1.0244 0.174 0.2661 0.382 0.381 0.41745 0.8323 1.2925 0.9406 3557470 ACon1_001070 CCc1cc(O)c(C)c(O)c1C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F13 compound treatment 0.158 0.20339 0.3009 0.25 0.3421 0.4911 0.2 0.23645 0.4714 0.7295 0.9801 3559015 ACon1_001071 Oc1ccc(cc1)[C@H]2CC(=O)c3c(O)cc(O)c([C@H]4[C@@H](Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6)c3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F14 compound treatment 0.048 0.093386 0.1382 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.2445 0.9269 3555967 ACon1_001072 OCC1OC(OC(CCc2ccccc2)CC(=O)O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F15 compound treatment 0.05 0.095386 0.1411 -0.118 -0.025896 -0.0372 0.133 0.16945 0.3379 0.2551 0.6931 3557355 ACon1_001073 CCCC[C@@H](O)c1cc(OC)cc(=O)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F16 compound treatment -1.0 -0.95461 -1.4124 -0.647 -0.5549 -0.7965 -0.467 -0.43055 -0.8585 -1.771 -0.9652 3558989 ACon1_001074 CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F17 mock treatment 0.095 0.14039 0.2077 0.333 0.4251 0.6102 -0.062 -0.025555 -0.051 0.4428 0.6848 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F18 mock treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 0.067 0.10345 0.2063 0.1853 0.8344 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F19 compound treatment 0.095 0.14039 0.2077 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2382 0.9279 3559597 ACon1_001075 COc1cc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F20 compound treatment 0.714 0.75939 1.1236 0.471 0.5631 0.8083 0.4 0.43645 0.8702 1.6178 0.9895 3552025 ACon1_001076 C/C=C(\C)/C(=O)O[C@H]1C=CC(=O)O[C@H]1\C=C\[C@H](O)[C@H](C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F21 compound treatment 0.158 0.20339 0.3009 -0.278 -0.1859 -0.2668 0.063 0.099445 0.1983 0.1342 0.2992 3553341 ACon1_001077 CC(=O)O[C@@H]1CC2[C@@]3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CC[C@@]2(C)[C@]4(C)CCC(O)(C14)[C@]5(C)CCC(O5)C(C)(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F22 compound treatment 0.5 0.54539 0.8069 0.143 0.2351 0.3375 0.125 0.16145 0.3219 0.8466 0.9083 3555308 ACon1_001078 COc1cccc2C(=O)c3c(ccc4CC(C)(O)CC(=O)c43)C(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F23 compound treatment 0.286 0.33139 0.4903 0.25 0.3421 0.4911 0.176 0.21245 0.4236 0.8112 0.9977 3559897 ACon1_001079 CC(=CCc1c(O)cc(O)c2c(=O)cc(oc12)c3ccc(O)cc3)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 F24 compound treatment 0.25 0.29539 0.437 0.043 0.1351 0.1939 0.2 0.23645 0.4714 0.6365 0.9479 3558760 ACon1_001080 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@@H](O)C[C@@]31O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G01 compound treatment 0.208 0.25339 0.3749 0.263 0.3551 0.5097 0.118 0.15445 0.3079 0.6885 0.9784 3558179 ACon1_001081 COc1cc(CCCO)cc2C(COC3OC(CO)C(O)C(O)C3O)C(Oc21)c4ccc(OC)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G02 compound treatment -0.81 -0.76461 -1.1313 -0.263 -0.1709 -0.2453 -0.312 -0.27555 -0.5494 -1.112 -0.8678 3554828 ACon1_001082 COc1cc(c(O)c(O)c1c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G03 mock treatment 0.095 0.14039 0.2077 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.3302 0.904 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G04 mock treatment 0.136 0.18139 0.2684 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2732 0.8875 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G05 compound treatment 0.048 0.093386 0.1382 0.188 0.2801 0.4021 0.267 0.30345 0.605 0.6612 0.8942 3555886 ACon1_001083 OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@H]4OC(=O)C(=C)[C@@H]4[C@H](O)CC3=C)C2=C)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/c5ccc(O)c(O)c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G06 compound treatment 1.238 1.2834 1.7049 -0.778 -0.6859 -0.9846 -0.5 -0.46355 -0.9243 -0.1177 -0.0541 3614713 ACon1_001084 CC1CC(O)c2c(C1)ccc3C(O)c4c(O)cccc4C(=O)c32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G07 compound treatment 0.682 0.72739 1.0762 0.313 0.4051 0.5815 0.333 0.36945 0.7366 1.3824 0.9681 3558875 ACon1_001085 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3CC=C(CO)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G08 compound treatment 0.19 0.23539 0.3483 0.313 0.4051 0.5815 0.2 0.23645 0.4714 0.809 0.9798 3558860 ACon1_001086 C/C(=C\CCC(C)(O)C=C)/C(=O)OCC1CCC2C1C(OC3OC(CO)C(O)C(O)C3O)OC=C2C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G09 compound treatment -0.238 -0.19261 -0.285 -0.4 -0.3079 -0.442 -0.625 -0.58855 -1.1735 -1.0972 -0.8532 3558972 ACon1_001087 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G10 compound treatment 0.667 0.71239 1.054 0.944 1.0361 1.4873 0.294 0.33045 0.6589 1.8476 0.9532 3557781 ACon1_001088 O[C@H]1[C@@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G11 compound treatment -0.304 -0.25861 -0.3826 -0.1 -0.0078959 -0.0113 0.0 0.036445 0.0727 -0.1855 -0.4761 1105254 ACon1_001089 CC12CCC3C4(C)C=CC(=O)C(C)(C)C4CC(O)C3(C)C2=CCC1c5ccoc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G12 compound treatment -0.031 0.014386 0.0213 -0.19 -0.097896 -0.1405 0.111 0.14745 0.294 0.1009 0.309 3558250 ACon1_001090 CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2Oc3cc4oc(=O)ccc4cc3[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G13 compound treatment 0.238 0.28339 0.4193 0.053 0.1451 0.2083 -0.158 -0.12155 -0.2424 0.2224 0.4219 3553160 ACon1_001091 C[C@H]1OC(=O)[C@@H](C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)C4CC[C@]23C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G14 compound treatment 0.381 0.42639 0.6309 -0.158 -0.065896 -0.0946 0.0 0.036445 0.0727 0.3516 0.5476 3558272 ACon1_001092 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O)OC(=O)/C=C/c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G15 compound treatment -0.091 -0.045614 -0.0675 0.0 0.092104 0.1322 0.267 0.30345 0.605 0.3867 0.6207 3558437 ACon1_001093 CO[C@@H]1CC(OC2CCC3(C)C(CCC4(CCC(C5=CC(=O)OC5)C6(C)CCC34)C6=O)C2)O[C@H](C)[C@@H]1O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G16 compound treatment -0.143 -0.097614 -0.1444 0.059 0.1511 0.2169 0.071 0.10745 0.2142 0.1655 0.4907 3559145 ACon1_001094 CC(C)(O)CC(O)CC(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G17 compound treatment 0.091 0.13639 0.2018 0.313 0.4051 0.5815 0.2 0.23645 0.4714 0.7244 0.9344 3557962 ACon1_001095 OC[C@H]1O[C@@H](O[C@@H]2OC=CC3C(O)C=C(COC(=O)c4ccccc4)C32)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G18 compound treatment 0.478 0.52339 0.7744 0.235 0.3271 0.4695 0.2 0.23645 0.4714 0.9904 0.97 3558116 ACon1_001096 COc1c(O)c2c(=O)cc(oc2cc1O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G19 mock treatment 0.273 0.31839 0.4711 0.235 0.3271 0.4695 0.067 0.10345 0.2063 0.6621 0.9509 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G20 mock treatment 0.381 0.42639 0.6309 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.7914 0.9642 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G21 compound treatment 0.143 0.18839 0.2787 0.095 0.1871 0.2686 0.0 0.036445 0.0727 0.3579 0.9089 3554700 ACon1_001097 COC(=O)c1cc(CO)cc(O)c1C(=O)c2c(O)cccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G22 compound treatment 0.524 0.56939 0.8424 0.333 0.4251 0.6102 0.235 0.27145 0.5412 1.1512 0.9817 3558581 ACon1_001098 C[C@@]1(CCC[C@]2(C)C3CCC4CC3(CCC12)C=C4CO)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G23 compound treatment -0.13 -0.084614 -0.1252 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.046 0.2347 3555287 ACon1_001099 COc1ccc2c(C=O)c(oc2c1)c3ccc(OC)c(O)c3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 G24 compound treatment -1.4 -1.3546 -2.0042 -0.714 -0.6219 -0.8927 -0.65 -0.61355 -1.2234 -2.3789 -0.947 1787154 ACon1_001100 CC(=CCc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccccc3)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H01 compound treatment -0.231 -0.18561 -0.2746 -0.217 -0.1249 -0.1793 0.0 0.036445 0.0727 -0.2201 -0.6552 3558364 ACon1_001101 CCCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H02 compound treatment 0.652 0.69739 1.0318 0.313 0.4051 0.5815 0.333 0.36945 0.7366 1.3568 0.9727 3558698 ACon1_001102 CC(=O)OC/C=C(\CO)/CC/C=C(\C)/CC/C=C(\CC/C=C(\C)/COC(=O)C)/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H03 mock treatment 0.227 0.27239 0.403 -0.056 0.036104 0.0518 0.125 0.16145 0.3219 0.4485 0.8651 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H04 mock treatment 0.304 0.34939 0.5169 0.118 0.2101 0.3016 0.2 0.23645 0.4714 0.7448 0.9776 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H05 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.143 0.17945 0.3578 0.3217 0.8305 3558811 ACon1_001103 COc1cc(/C=C/C=O)cc(OC)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H06 compound treatment -1.0 -0.95461 -1.4124 -0.875 -0.7829 -1.1238 -0.467 -0.43055 -0.8585 -1.9599 -0.9806 3559864 ACon1_001104 OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(Cc5c4nc6ccccc6c5O)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H07 compound treatment -0.346 -0.30061 -0.4448 -0.176 -0.083896 -0.1204 -0.125 -0.088555 -0.1766 -0.4283 -0.8679 3557308 ACon1_001105 CCCCCCCCC(C(O)CC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H08 compound treatment -0.353 -0.30761 -0.4551 -0.042 0.050104 0.0719 0.0 0.036445 0.0727 -0.1793 -0.3844 1001923 ACon1_001106 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H09 compound treatment -0.205 -0.15961 -0.2362 0.286 0.3781 0.5428 -0.286 -0.24955 -0.4976 -0.1103 -0.1426 3557902 ACon1_001107 COc1cc(cc(OC)c1O)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H10 compound treatment 2.385 2.4304 2.177 2.95 3.0421 2.2833 3.167 3.2034 3.1744 4.4079 0.9849 3553984 ACon1_001108 Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H11 compound treatment -0.429 -0.38361 -0.5676 -0.421 -0.3289 -0.4721 -0.3 -0.26355 -0.5255 -0.9037 -0.9972 3559002 ACon1_001109 Oc1ccc(CCCc2ccc3OCOc3c2)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H12 compound treatment -0.759 -0.71361 -1.0558 -0.333 -0.2409 -0.3458 -0.286 -0.24955 -0.4976 -1.0965 -0.9007 3554509 ACon1_001110 CO[C@H]/1\C=C\[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CC\C=C1/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H13 compound treatment 0.077 0.12239 0.1811 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.2668 0.9347 3559031 ACon1_001111 CC(C)(O)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H14 compound treatment 0.565 0.61039 0.9031 0.75 0.8421 1.2088 1.0 1.0364 2.0666 2.4124 0.9428 3554525 ACon1_001112 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)C(C)(O)CCl)C1OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H15 compound treatment 0.043 0.088386 0.1308 0.389 0.4811 0.6906 0.0 0.036445 0.0727 0.5162 0.7305 3553997 ACon1_001113 Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H16 compound treatment -0.174 -0.12861 -0.1903 -0.059 0.033104 0.0475 -0.267 -0.23055 -0.4597 -0.3478 -0.696 1106761 ACon1_001114 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3CC(=O)CC(CC(=O)CCc4ccc(O)cc4)O3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H17 compound treatment -0.125 -0.079614 -0.1178 -0.105 -0.012896 -0.0185 -0.143 -0.10655 -0.2125 -0.2014 -0.8265 3559112 ACon1_001115 C[C@@H]([C@H]1CC[C@](C)(O1)C=C)C(=O)/C=C/C(C)(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H18 compound treatment -0.043 0.0023863 0.0035 -0.118 -0.025896 -0.0372 0.067 0.10345 0.2063 0.0997 0.4755 3558839 ACon1_001116 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2[C@@H]1O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H19 mock treatment 0.462 0.50739 0.7507 0.222 0.3141 0.4509 0.25 0.28645 0.5711 1.0235 0.979 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H20 mock treatment -0.154 -0.10861 -0.1607 -0.355 -0.2629 -0.3774 -0.278 -0.24155 -0.4816 -0.5887 -0.9306 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H21 compound treatment 0.152 0.19739 0.292 0.15 0.2421 0.3475 0.381 0.41745 0.8323 0.8498 0.8963 1111461 ACon1_001117 CC(=CCOc1c2occc2cc3ccc(=O)oc13)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H22 compound treatment -2.219 -2.1736 -3.216 -1.81 -1.7179 -2.466 -1.1 -1.0636 -2.1206 -4.5048 -0.9849 3558469 ACon1_001118 OC(=O)c1c(O)cccc1CCCCCCC/C=C\C/C=C\CC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H23 compound treatment 0.258 0.30339 0.4489 0.1 0.1921 0.2758 0.167 0.20345 0.4056 0.6526 0.9815 3559898 ACon1_001119 C[C@@H]1C(O)O[C@@H]2[C@H]1[C@@H](O)C[C@](C)(C=C)[C@H]2C(=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 H24 compound treatment 0.094 0.13939 0.2062 0.286 0.3781 0.5428 0.19 0.22645 0.4515 0.6931 0.9423 3559171 ACon1_001120 OC[C@H]1O[C@@H](Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4C(=O)C[C@@H](Oc4c2)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I01 compound treatment -1.789 -1.7436 -2.5798 -1.5 -1.4079 -2.021 -1.25 -1.2136 -2.4197 -4.0533 -0.995 3554132 ACon1_001121 CCC(C)C(=O)c1c(O)cc2OC(C)(C)C(CC=C(C)C)Cc2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I02 compound treatment 0.0 0.045386 0.0672 0.235 0.3271 0.4695 0.067 0.10345 0.2063 0.4289 0.8293 3553195 ACon1_001122 CC(=CCc1c(oc2c(CC=C(C)C)c(O)cc(O)c2c1=O)c3ccc(O)cc3O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I03 compound treatment 0.105 0.15039 0.2225 0.0 0.092104 0.1322 -0.056 -0.019555 -0.039 0.1823 0.6964 3559282 ACon1_001123 OC[C@H]1O[C@@H](Oc2ccc(CC=C)cc2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I04 compound treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1998 0.967 3558801 ACon1_001124 C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]3C(=C[C@@H](O)[C@@]3(C)O)[C@@](C)(O)C[C@@H]2OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I05 mock treatment -0.25 -0.20461 -0.3027 -0.222 -0.1299 -0.1865 0.063 0.099445 0.1983 -0.168 -0.4126 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I06 mock treatment 0.333 0.37839 0.5598 0.118 0.2101 0.3016 0.2 0.23645 0.4714 0.7695 0.9721 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I07 compound treatment 0.136 0.18139 0.2684 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.4263 0.9447 3474459 ACon1_001125 OCC1OC(Oc2cc(O)c3c(=O)cc(oc3c2)c4ccc(O)cc4)C(OC5OCC(O)(CO)C5O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I08 compound treatment 0.227 0.27239 0.403 0.235 0.3271 0.4695 0.067 0.10345 0.2063 0.6229 0.9549 3554178 ACon1_001126 CCC(CCCCC(=O)CCCCC1CCC(=O)O1)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(=O)/C=C/c4ccc(O)cc4)[C@H](OC(=O)C)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I09 compound treatment -0.632 -0.58661 -0.8679 -0.5 -0.4079 -0.5855 -0.5 -0.46355 -0.9243 -1.3728 -0.983 3558998 ACon1_001127 CCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I10 compound treatment 0.05 0.095386 0.1411 0.059 0.1511 0.2169 -0.733 -0.69655 -1.3889 -0.5951 -0.4213 3557509 ACon1_001128 OCC1OC(C(O)C(O)C1O)c2c(O)c(C3OCC(O)C(O)C3O)c(O)c4c(=O)cc(oc24)c5ccc(O)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I11 compound treatment -0.1 -0.054614 -0.0808 -0.059 0.033104 0.0475 -0.187 -0.15055 -0.3002 -0.1925 -0.6122 3558722 ACon1_001129 CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(OC(=O)C)C(OC4OC(C)C(O)C(O)C4O)C2OC(=O)/C=C/c5ccc(O)c(O)c5)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I12 compound treatment -0.172 -0.12661 -0.1873 0.105 0.1971 0.2829 -0.25 -0.21355 -0.4258 -0.1906 -0.3501 3558629 ACon1_001130 OC[C@H]1O[C@@H](Oc2cc3occc3cc2CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I13 compound treatment -0.526 -0.48061 -0.7111 -0.3 -0.2079 -0.2984 -0.294 -0.25755 -0.5135 -0.8793 -0.9491 3558785 ACon1_001131 CC1(C)C2CCC1(C)C(C2)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I14 compound treatment -0.167 -0.12161 -0.1799 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.0869 0.2911 3558926 ACon1_001132 Oc1ccc(/C=C/c2ccc(O)cc2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I15 compound treatment 0.158 0.20339 0.3009 0.063 0.1551 0.2226 0.188 0.22445 0.4475 0.5607 0.961 3558862 ACon1_001133 CC1CCC2C1C(OC3OC(CO)C(O)C(O)C3O)OC=C2C(=O)OC4C5OC5(C)C6C(OC7OC(CO)C(OC(=O)/C(=C/CCC(C)(O)C=C)/C)C(O)C7O)OC=CC46O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I16 compound treatment 0.05 0.095386 0.1411 -0.125 -0.032896 -0.0472 -0.095 -0.058555 -0.1168 -0.0132 -0.0697 3558948 ACon1_001134 COc1cc(/C=C\C(=O)O)cc(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I17 compound treatment -0.095 -0.049614 -0.0734 0.0 0.092104 0.1322 -0.056 -0.019555 -0.039 0.0114 0.0733 3557339 ACon1_001135 C[C@H]1OC(=O)c2c(O)ccc(O)c2[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I18 compound treatment -0.682 -0.63661 -0.9419 -0.625 -0.5329 -0.7649 -0.5 -0.46355 -0.9243 -1.5191 -0.9959 3557346 ACon1_001136 CC(C)CCCC/C=C\CCCCCCCC(=O)OCC(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I19 compound treatment 0.15 0.19539 0.2891 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2852 0.8746 3557913 ACon1_001137 CC1OC(OC2C(O)C(O)COC2OC3C(O)C(O)C(OC3O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7C8CC(C)(C)CC(O)[C@]8(C)CC[C@]76C)C4(C)C)C(=O)O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I20 compound treatment -0.043 0.0023863 0.0035 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.2464 0.823 3558986 ACon1_001138 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I21 mock treatment -0.045 3.8632E-4 6.0E-4 0.105 0.1971 0.2829 0.0 0.036445 0.0727 0.2056 0.704 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I22 mock treatment 0.15 0.19539 0.2891 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2852 0.8746 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I23 compound treatment -0.421 -0.37561 -0.5557 -0.111 -0.018896 -0.0271 -0.333 -0.29655 -0.5913 -0.6779 -0.8349 3554969 ACon1_001139 COc1cc(O)c(CC=C(C)C)cc1C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 I24 compound treatment -0.172 -0.12661 -0.1873 -0.158 -0.065896 -0.0946 -0.211 -0.17455 -0.348 -0.3637 -0.8949 3554553 ACon1_001140 COC(=O)[C@]1(C)CC[C@H](O)[C@@]2(C)C1C[C@@H](OC(=O)C)C3=C2[C@H](O)C[C@](C)(C=C)[C@@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J01 compound treatment 0.579 0.62439 0.9238 0.25 0.3421 0.4911 -0.222 -0.18555 -0.37 0.6033 0.5436 3557527 ACon1_001141 OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J02 compound treatment 0.3 0.34539 0.511 0.263 0.3551 0.5097 0.2 0.23645 0.4714 0.8615 0.9993 3558547 ACon1_001142 COc1ccc(cc1OC)[C@@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J03 compound treatment 0.19 0.23539 0.3483 0.118 0.2101 0.3016 0.133 0.16945 0.3379 0.5703 0.9982 3554707 ACon1_001143 COC(=O)c1cc(O)cc(OC)c1Oc2c(Cl)c(C)c(Cl)c(O)c2C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J04 compound treatment 0.25 0.29539 0.437 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.6008 0.9155 3559048 ACon1_001144 CC(C)(O)C(O)Cc1cc2ccc(=O)oc2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J05 mock treatment 0.0 0.045386 0.0672 0.105 0.1971 0.2829 0.0 0.036445 0.0727 0.2441 0.8143 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J06 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.0799 0.4986 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J07 compound treatment -1.905 -1.8596 -2.7514 -1.059 -0.9669 -1.3879 -1.0 -0.96355 -1.9212 -3.4991 -0.9635 3559004 ACon1_001145 Oc1cc(O)c(C(=O)CCCCCCCCc2ccccc2)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J08 compound treatment 0.238 0.28339 0.4193 0.176 0.2681 0.3849 0.267 0.30345 0.605 0.8136 0.9795 3558537 ACon1_001146 C/C(=C\CC1C(=C)CCC2C(C)(CCCC12C)C(=O)O)/C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J09 compound treatment -0.19 -0.14461 -0.214 -0.167 -0.074896 -0.1075 -0.125 -0.088555 -0.1766 -0.2875 -0.9665 3558931 ACon1_001147 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3O[C@@H](CC(=O)c3c2O)c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J10 compound treatment -0.1 -0.054614 -0.0808 0.05 0.1421 0.204 -0.118 -0.081555 -0.1626 -0.0228 -0.0834 3557887 ACon1_001148 COc1cc(ccc1O)C2OCC3C(OCC23)c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J11 compound treatment -0.19 -0.14461 -0.214 -0.25 -0.1579 -0.2267 -0.412 -0.37555 -0.7488 -0.6867 -0.8467 3557666 ACon1_001149 CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J12 compound treatment 0.645 0.69039 1.0215 0.143 0.2351 0.3375 0.158 0.19445 0.3877 1.0084 0.8819 3554146 ACon1_001150 CCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J13 compound treatment 0.35 0.39539 0.585 0.0 0.092104 0.1322 0.19 0.22645 0.4515 0.6748 0.8988 3559043 ACon1_001151 CC(C)(O)C1CCC(C)(O1)C2[C@H](O)C[C@@]3(C)C4CC=C5C(C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J14 compound treatment 0.053 0.098386 0.1456 0.222 0.3141 0.4509 0.125 0.16145 0.3219 0.5302 0.9256 3557343 ACon1_001152 CCC/C=C\CC(N)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J15 compound treatment -0.048 -0.0026137 -0.0039 0.053 0.1451 0.2083 -0.125 -0.088555 -0.1766 0.0161 0.0589 3559081 ACon1_001153 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3ccc(C=C)cc3)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J16 compound treatment -0.667 -0.62161 -0.9197 -0.529 -0.4369 -0.6271 0.0 0.036445 0.0727 -0.8511 -0.763 3552097 ACon1_001154 C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2CO[C@@H](O)[C@]2(O)[C@@]3(C)CCCC(C)(C)[C@H]13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J17 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.267 0.30345 0.605 0.4644 0.7455 3559133 ACon1_001155 OC1C(O)c2ccc(O)c(O)c2OC1c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J18 compound treatment -0.15 -0.10461 -0.1548 -0.118 -0.025896 -0.0372 0.059 0.095445 0.1903 -9.0E-4 -0.0038 3558873 ACon1_001156 O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J19 compound treatment -0.6 -0.55461 -0.8206 -0.294 -0.2019 -0.2898 0.0 0.036445 0.0727 -0.5991 -0.6861 3554748 ACon1_001157 COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J20 compound treatment 0.143 0.18839 0.2787 0.167 0.2591 0.3719 0.125 0.16145 0.3219 0.5615 0.9932 3558844 ACon1_001158 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J21 mock treatment -0.125 -0.079614 -0.1178 0.158 0.2501 0.359 0.133 0.16945 0.3379 0.3343 0.6596 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J22 mock treatment 0.095 0.14039 0.2077 0.1 0.1921 0.2758 0.125 0.16145 0.3219 0.465 0.9851 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J23 compound treatment -0.091 -0.045614 -0.0675 -0.15 -0.057896 -0.0831 -0.125 -0.088555 -0.1766 -0.1889 -0.9148 3555129 ACon1_001159 COc1ccc(cc1)C2(O)C(O)C(=O)Nc3ccccc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 J24 compound treatment 0.194 0.23939 0.3542 0.227 0.3191 0.4581 -0.053 -0.016555 -0.033 0.4499 0.7757 3552652 ACon1_001160 C[C@@H]1C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@]4(C)[C@H](CCC=C4C)[C@@]1(C)CC[C@](C)(O[C@@H]5O[C@H](C)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K01 compound treatment -0.636 -0.59061 -0.8738 0.0 0.092104 0.1322 -0.1 -0.063555 -0.1267 -0.5013 -0.5615 3554770 ACon1_001161 COc1c(O)cc2C(Oc3cc4C(O)C(C)OC(=O)c4c(O)c3OC)C(C)OC(=O)c2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K02 compound treatment -0.864 -0.81861 -1.2112 -0.278 -0.1859 -0.2668 -0.5 -0.46355 -0.9243 -1.387 -0.8967 3558741 ACon1_001162 C[C@@]1(CCC[C@]2(C)[C@@H](CCc3ccoc3)C(=C)CCC12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K03 compound treatment 0.0 0.045386 0.0672 0.111 0.2031 0.2915 0.063 0.099445 0.1983 0.3216 0.8959 3558575 ACon1_001163 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CCC(C)(C)CC5C6=CCC7[C@@]8(C)CC[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]6(C)CC4)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K04 compound treatment 0.476 0.52139 0.7714 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.8726 0.935 3553892 ACon1_001164 CC1[C@@H]2CC[C@@]3(C)[C@H](O)C[C@H](O)C(=C)C3[C@H]2OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K05 compound treatment 2.043 2.0884 2.07 4.059 4.1511 2.4634 3.067 3.1034 3.147 4.4343 0.9852 3558807 ACon1_001165 C[C@H]1[C@@H]2CC/C(=C/C[C@H](O)/C(=C/[C@H]2OC1=O)/C)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K06 compound treatment 0.045 0.090386 0.1337 0.118 0.2101 0.3016 0.133 0.16945 0.3379 0.4464 0.9453 3552732 ACon1_001166 C[C@@H]1N2[C@H]3N(C1=O)c4ccccc4[C@@]3(O)C[C@@H]5C(=O)N[C@]2(C)c6nc7ccccc7c(=O)n56 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K07 mock treatment 0.19 0.23539 0.3483 0.176 0.2681 0.3849 0.267 0.30345 0.605 0.7726 0.9692 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K08 mock treatment 0.25 0.29539 0.437 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.5726 0.9649 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K09 compound treatment 0.375 0.42039 0.622 0.2 0.2921 0.4193 -0.125 -0.088555 -0.1766 0.4992 0.6478 3558702 ACon1_001167 CC(=CCC/C(=C/CC/C(=C/CC\C(=C\COC(=O)C)\COC(=O)C)/C)/C(=O)O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K10 compound treatment 0.182 0.22739 0.3364 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3125 0.8476 3558881 ACon1_001168 COc1cc(ccc1O)[C@H]2Oc3c(cc(CCCO)cc3O)[C@@H]2CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K11 compound treatment 0.68 0.72539 1.0732 0.05 0.1421 0.204 0.111 0.14745 0.294 0.9071 0.8018 3558728 ACon1_001169 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(C(=O)CCc4ccc(O)cc4)c2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K12 compound treatment -0.161 -0.11561 -0.1711 -0.048 0.044104 0.0633 -0.105 -0.068555 -0.1367 -0.1411 -0.6192 3558883 ACon1_001170 COc1c(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3occc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K13 compound treatment 0.0 0.045386 0.0672 -0.08 0.012104 0.0174 -0.316 -0.27955 -0.5574 -0.273 -0.4861 3558821 ACon1_001171 OCC1OC(OC2CC3C(C4OC(=O)C(=C)C4C(O)CC3=C)C2=C)C(O)C(OC(=O)/C=C/c5ccc(O)c(O)c5)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K14 compound treatment 0.211 0.25639 0.3793 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 0.1914 0.4732 3558928 ACon1_001172 CC(C)C1C(OC(=O)/C=C/c2ccccc2)C3OC1CC(C)(O)C(O)CCC3(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K15 mock treatment 0.261 0.30639 0.4533 0.222 0.3141 0.4509 0.188 0.22445 0.4475 0.7804 1.0 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K16 mock treatment 0.048 0.093386 0.1382 0.188 0.2801 0.4021 0.067 0.10345 0.2063 0.431 0.9121 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K17 compound treatment 0.227 0.27239 0.403 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.351 0.8156 3558508 ACon1_001173 CC(C)C(=O)O[C@@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)C)C(C)(C)/C=C/C(C)C(=O)C2(O)C[C@@](C)(OC(=O)C)[C@H](OC(=O)C)C2[C@H]3OC(=O)CC[C@]31OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K18 compound treatment 0.048 0.093386 0.1382 -0.222 -0.1299 -0.1865 0.133 0.16945 0.3379 0.1672 0.4079 3558941 ACon1_001174 CC(C)CC(=O)c1c(O)cc(O)cc1OC2OC(COC(=O)c3cc(O)c(O)c(O)c3)C(O)C(O)C2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K19 compound treatment 0.571 0.61639 0.912 0.412 0.5041 0.7236 0.2 0.23645 0.4714 1.2165 0.9685 3558693 ACon1_001175 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)C(C)(O)C(C)Cl)C1OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K20 compound treatment -1.05 -1.0046 -1.4864 -0.375 -0.2829 -0.4061 -0.312 -0.27555 -0.5494 -1.4098 -0.8618 3558988 ACon1_001176 CCCCCC(O)CC(O)CCc1ccc(O)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K21 compound treatment -0.24 -0.19461 -0.2879 -0.167 -0.074896 -0.1075 0.125 0.16145 0.3219 -0.0425 -0.0954 3559019 ACon1_001177 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@H]5CC[C@@]6(C)C(CC[C@]7(C)C6CC=C8[C@@H]9CC(C)(C)CC[C@@]9(CC[C@]87C)C(=O)O)[C@]5(C)CO)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11OC[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K22 compound treatment -0.087 -0.041614 -0.0616 0.15 0.2421 0.3475 0.053 0.089445 0.1783 0.2681 0.6779 3559027 ACon1_001178 CC(=O)OC[C@]1(O)C[C@@]2(C[C@H]1CC[C@H]23)CC[C@@H]4[C@@](C)(CCC[C@@]34C)C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K23 mock treatment 0.038 0.083386 0.1234 0.4 0.4921 0.7064 0.059 0.095445 0.1903 0.5889 0.7938 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 K24 mock treatment 0.125 0.17039 0.2521 0.476 0.5681 0.8155 0.263 0.29945 0.5971 0.9611 0.9226 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L01 compound treatment 0.185 0.23039 0.3409 -0.111 -0.018896 -0.0271 0.125 0.16145 0.3219 0.367 0.7815 3554154 ACon1_001179 CCC(C)c1cnc(Cc2ccccc2)c(=O)[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L02 compound treatment 0.409 0.45439 0.6723 0.176 0.2681 0.3849 0.133 0.16945 0.3379 0.8054 0.953 3557616 ACon1_001180 COc1cc(cc(OC)c1O)C2C(COC3OCC(O)C(O)C3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L03 compound treatment 0.545 0.59039 0.8735 0.471 0.5631 0.8083 0.267 0.30345 0.605 1.3203 0.9889 3554516 ACon1_001181 CO[C@H]1C(=O)Nc2ccc(/C=C/C3(C)CCC(C)(C)CO3)c(O)c2[C@]1(O)c4ccc(OC)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L04 compound treatment 0.087 0.13239 0.1959 0.118 0.2101 0.3016 0.133 0.16945 0.3379 0.4823 0.9774 3559072 ACon1_001182 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](OC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L05 compound treatment -0.04 0.0053863 0.008 -0.043 0.049104 0.0705 0.0 0.036445 0.0727 0.0873 0.8592 3557828 ACon1_001183 Oc1ccc(CCCCC(=O)CCc2ccc(O)cc2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L06 compound treatment -0.167 -0.12161 -0.1799 -0.278 -0.1859 -0.2668 -0.187 -0.15055 -0.3002 -0.4313 -0.9799 2095398 ACon1_001184 CC(=CCCC1(C)Oc2ccc3c4cc(C)c(O)cc4[nH]c3c2C=C1)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L07 mock treatment 0.28 0.32539 0.4814 0.222 0.3141 0.4509 0.059 0.095445 0.1903 0.6481 0.9441 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L08 mock treatment 0.148 0.19339 0.2861 0.258 0.3501 0.5026 0.471 0.50745 1.0118 1.0395 0.892 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L09 compound treatment 0.406 0.45139 0.6679 0.263 0.3551 0.5097 -0.143 -0.10655 -0.2125 0.5572 0.643 3558935 ACon1_001185 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@H](C[C@@]31O)OC(=O)/C=C/c4ccc(OC)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L10 compound treatment 0.033 0.078386 0.116 -0.048 0.044104 0.0633 0.105 0.14145 0.282 0.2663 0.8552 3558649 ACon1_001186 CC1=CCC2C(C)(C)CCC[C@]2(C)[C@]31CC[C@](C)(CC(=O)O)O3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L11 compound treatment -0.161 -0.11561 -0.1711 0.1 0.1921 0.2758 0.105 0.14145 0.282 0.2233 0.5193 3557542 ACon1_001187 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)c(C4C(Oc5cc(O)cc(O)c5C4=O)c6ccc(O)c(O)c6)c3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L12 compound treatment -0.118 -0.072614 -0.1074 -0.048 0.044104 0.0633 0.15 0.18645 0.3718 0.1892 0.4824 3558613 ACon1_001188 OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L13 compound treatment 0.034 0.079386 0.1175 0.368 0.4601 0.6605 -0.059 -0.022555 -0.045 0.4232 0.6294 3558939 ACon1_001189 CC(=O)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L14 compound treatment -0.696 -0.65061 -0.9626 -0.562 -0.4699 -0.6745 -0.429 -0.39255 -0.7827 -1.3971 -0.9893 3558993 ACon1_001190 CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L15 mock treatment 0.591 0.63639 0.9416 0.235 0.3271 0.4695 0.188 0.22445 0.4475 1.0731 0.9385 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L16 mock treatment 0.48 0.52539 0.7773 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 0.4693 0.6004 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L17 compound treatment 0.48 0.52539 0.7773 0.227 0.3191 0.4581 0.133 0.16945 0.3379 0.9083 0.9428 3559131 ACon1_001191 C[C@@]1(CCC[C@@]2(C)C3CCC4CC3(C[C@@]4(O)CO)CCC12)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L18 compound treatment 0.192 0.23739 0.3512 -0.429 -0.3369 -0.4836 -0.059 -0.022555 -0.045 -0.1024 -0.1708 3559237 ACon1_001192 O[C@H]1[C@@H](Oc2c([C@H]3[C@@H](Oc4cc(O)cc(O)c4C3=O)c5ccc(O)cc5)c(O)cc(O)c2C1=O)c6ccc(O)cc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L19 compound treatment -0.458 -0.41261 -0.6105 -0.333 -0.2409 -0.3458 0.0 0.036445 0.0727 -0.5102 -0.7232 3559639 ACon1_001193 CC(=O)/C=C(\O)/C=C/c1ccc(O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L20 compound treatment -0.171 -0.12561 -0.1859 -0.105 -0.012896 -0.0185 -0.238 -0.20155 -0.4019 -0.35 -0.7898 3554658 ACon1_001194 COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)c(O)c3)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L21 compound treatment 0.303 0.34839 0.5155 0.3 0.3921 0.5628 0.0 0.036445 0.0727 0.6645 0.8668 3557983 ACon1_001195 CC1CCC2C1C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L22 compound treatment 0.138 0.18339 0.2713 -0.2 -0.1079 -0.1549 -0.118 -0.081555 -0.1626 -0.0267 -0.0757 3554257 ACon1_001196 CCCCC[C@@H]1OC2=C([C@H](O)[C@]1(C)O)C(=O)N(OC)C2=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L23 mock treatment -0.586 -0.54061 -0.7999 -0.05 0.042104 0.0604 0.053 0.089445 0.1783 -0.3239 -0.3942 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 L24 mock treatment -0.242 -0.19661 -0.2909 -0.158 -0.065896 -0.0946 0.211 0.24745 0.4934 0.0623 0.1073 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M01 compound treatment -0.158 -0.11261 -0.1666 -0.15 -0.057896 -0.0831 -0.118 -0.081555 -0.1626 -0.2381 -0.963 2110684 ACon1_001197 COC(=O)[C@]12C(=O)C(C)C(=O)[C@]2(C)C(=C[C@@H]3[C@]1(C)CC[C@@H]4C(C)(C)[C@H](CC[C@]43C=O)OC(=O)C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M02 compound treatment 0.167 0.21239 0.3142 0.059 0.1511 0.2169 0.2 0.23645 0.4714 0.5788 0.9541 3558775 ACon1_001198 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5C6CC(C)(C)CC[C@@]6(CC[C@]54C(=O)O)C(=O)O)C2(C)C)[C@H](O)[C@@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M03 compound treatment 0.263 0.30839 0.4563 -0.059 0.033104 0.0475 0.125 0.16145 0.3219 0.4767 0.8506 3557303 ACon1_001199 COc1cc(O)cc2CC(C)OC(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M04 compound treatment -0.211 -0.16561 -0.245 -0.062 0.030104 0.0432 -0.064 -0.027555 -0.0549 -0.1482 -0.5818 3558815 ACon1_001200 C[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@]54C)C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@]2(C)CO)[C@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M05 compound treatment 0.143 0.18839 0.2787 0.118 0.2101 0.3016 0.111 0.14745 0.294 0.5048 0.9995 3553725 ACon1_001201 CC(CO)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@H]2OC(=O)C(CN3CCCC3C(=O)O)[C@@H]21)/CO)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M06 compound treatment 0.625 0.67039 0.9919 0.15 0.2421 0.3475 0.235 0.27145 0.5412 1.0858 0.9185 3558829 ACon1_001202 CC1CCCC2=CC(OC2=O)C(C)(C)CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M07 compound treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.2 0.23645 0.4714 0.4362 0.8336 3558899 ACon1_001203 CC(C)C(=O)OCC1(CO1)c2ccc(C)cc2OC(=O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M08 compound treatment 0.16 0.20539 0.3039 0.059 0.1511 0.2169 0.071 0.10745 0.2142 0.4244 0.9859 3558868 ACon1_001204 CC(=O)CCCCCCCc1[nH]c2ccccc2c(=O)c1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M09 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.0799 0.4986 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M10 mock treatment 0.136 0.18139 0.2684 -0.167 -0.074896 -0.1075 -0.062 -0.025555 -0.051 0.0635 0.2162 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M11 compound treatment -0.143 -0.097614 -0.1444 0.158 0.2501 0.359 0.059 0.095445 0.1903 0.2338 0.5421 3558753 ACon1_001205 CC(=CCc1c(oc2c3C=CC(C)(C)Oc3cc(O)c2c1=O)c4ccc(O)cc4O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M12 compound treatment 1.259 1.3044 1.7174 0.368 0.4601 0.6605 0.722 0.75845 1.5123 2.246 0.943 3558895 ACon1_001206 C[C@H]1O[C@@H](OC(C)(C)C2CCC(=CC2)C)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M13 mock treatment -0.05 -0.0046137 -0.0068 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1143 0.7572 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M14 mock treatment 0.167 0.21239 0.3142 0.111 0.2031 0.2915 0.118 0.15445 0.3079 0.5275 0.9995 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M15 compound treatment 1.0 1.0454 1.5467 0.765 0.8571 1.2303 0.75 0.78645 1.5681 2.5087 0.9944 3558864 ACon1_001207 C/C(=C\CC[C@@](C)(O)C=C)/C(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@]13OC(=O)\C(=C\CC[C@](C)(O)C=C)\C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M16 compound treatment 0.75 0.79539 1.1768 0.5 0.5921 0.8499 0.111 0.14745 0.294 1.3399 0.9046 3558691 ACon1_001208 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)C(=C)CO)C1OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M17 compound treatment 0.2 0.24539 0.3631 -0.111 -0.018896 -0.0271 -0.25 -0.21355 -0.4258 -0.0519 -0.0926 3558897 ACon1_001209 CC(C)C(=O)OCC(O)(COC(=O)C(C)C)c1ccc(C)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M18 compound treatment -0.1 -0.054614 -0.0808 -0.053 0.039104 0.0561 0.176 0.21245 0.4236 0.2303 0.5296 3558942 ACon1_001210 CC1=CCC(CC1)C(C)(C)O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M19 compound treatment -0.687 -0.64161 -0.9493 -0.109 -0.016896 -0.0243 -0.364 -0.32755 -0.6531 -0.9392 -0.8149 3553659 ACon1_001211 CC(C)CCCC/C=C\CCCCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M20 compound treatment -0.273 -0.22761 -0.3368 -0.235 -0.1429 -0.2051 0.0 0.036445 0.0727 -0.2709 -0.6756 3558700 ACon1_001212 CC(=O)OC/C=C(\C)/CC/C=C(\C)/C(C/C=C(\CC/C=C(\C)/COC(=O)C)/C(=O)O)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M21 compound treatment -0.316 -0.27061 -0.4004 -0.118 -0.025896 -0.0372 -0.2 -0.16355 -0.3261 -0.4409 -0.8516 3614729 ACon1_001213 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M22 compound treatment -2.083 -2.0376 -3.0148 -1.6 -1.5079 -2.1645 -1.294 -1.2576 -2.5074 -4.4379 -0.9908 3559009 ACon1_001214 CCCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M23 compound treatment -0.238 -0.19261 -0.285 -0.053 0.039104 0.0561 -0.111 -0.074555 -0.1487 -0.218 -0.668 3558724 ACon1_001215 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(=O)C)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H]2OC(=O)/C=C/c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 M24 compound treatment 0.154 0.19939 0.295 -0.316 -0.2239 -0.3214 -0.167 -0.13055 -0.2603 -0.1655 -0.3258 3558423 ACon1_001216 C[C@]1(CCC[C@@]2(C)C3CCC4CC3(CC4=C)CCC12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N01 compound treatment -1.227 -1.1816 -1.7483 -1.391 -1.2989 -1.8645 -1.13 -1.0936 -2.1804 -3.3447 -0.9956 1000005 ACon1_001217 CCCCCC(O)/C=C/C=C\CCCCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N02 compound treatment 1.35 1.3954 1.7692 1.316 1.4081 1.7564 0.875 0.91145 1.8173 3.0847 0.9999 2119184 ACon1_001218 CC(=CCC/C(=C/Cc1cc2ccc(=O)oc2cc1O)/C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N03 compound treatment -0.286 -0.24061 -0.356 -0.1 -0.0078959 -0.0113 0.0 0.036445 0.0727 -0.1701 -0.468 3553469 ACon1_001219 CC(C)(O)C1=CC23CC[C@H]4[C@@](C)(CCC[C@]4(C)C3C[C@@H]1OO2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N04 compound treatment -0.81 -0.76461 -1.1313 -0.706 -0.6139 -0.8812 -0.2 -0.16355 -0.3261 -1.3502 -0.9181 3614731 ACon1_001220 CC1=C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N05 compound treatment 0.136 0.18139 0.2684 0.05 0.1421 0.204 0.0 0.036445 0.0727 0.3147 0.9125 3558777 ACon1_001221 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5C6CC(C)(C)CC[C@@]6(CC[C@]54C(=O)O)C(=O)O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N06 compound treatment 0.211 0.25639 0.3793 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3373 0.8262 3559649 ACon1_001222 Oc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N07 compound treatment -0.3 -0.25461 -0.3767 -0.312 -0.2199 -0.3157 -0.4 -0.36355 -0.7249 -0.8183 -0.9343 3553701 ACon1_001223 CC(CCC=C(C)C)C1CC(O)C(C)(O)C=C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N08 compound treatment -0.143 -0.097614 -0.1444 -0.056 0.036104 0.0518 0.063 0.099445 0.1983 0.061 0.2434 3557653 ACon1_001224 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N09 mock treatment -0.125 -0.079614 -0.1178 -0.25 -0.1579 -0.2267 0.063 0.099445 0.1983 -0.0844 -0.261 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N10 mock treatment 0.381 0.42639 0.6309 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.6356 0.8734 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N11 compound treatment 0.458 0.50339 0.7448 0.429 0.5211 0.748 0.235 0.27145 0.5412 1.1744 0.99 3559029 ACon1_001225 CC(C)(O)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N12 compound treatment 0.375 0.42039 0.622 0.091 0.1831 0.2628 -0.053 -0.016555 -0.033 0.4918 0.7275 1077975 ACon1_001226 COc1cc(CCC(=O)O)cc(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N13 mock treatment -0.619 -0.57361 -0.8487 -0.455 -0.3629 -0.5209 -0.3 -0.26355 -0.5255 -1.0941 -0.9717 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N14 mock treatment 0.15 0.19539 0.2891 0.053 0.1451 0.2083 0.125 0.16145 0.3219 0.473 0.9851 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N15 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.2296 0.9272 2060475 ACon1_001227 COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N16 compound treatment -0.571 -0.52561 -0.7777 -0.368 -0.2759 -0.396 -0.133 -0.096555 -0.1925 -0.7888 -0.8826 3558625 ACon1_001228 COc1c(O)cc(cc1O)c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N17 compound treatment 0.045 0.090386 0.1337 0.05 0.1421 0.204 0.067 0.10345 0.2063 0.3141 0.9832 3559125 ACon1_001229 COc1ccc(cc1OC)C2OCC3[C@@H](OCC23)c4ccc(OC)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N18 compound treatment 0.875 0.92039 1.3618 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.9816 0.7095 3559207 ACon1_001230 CC1(C)C(O)CCC2(C)C3CCC4CC3(CCC12)C=C4CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N19 compound treatment -0.143 -0.097614 -0.1444 -0.187 -0.094896 -0.1362 -0.133 -0.096555 -0.1925 -0.2732 -0.9878 3559663 ACon1_001231 CC(=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N20 compound treatment -1.0 -0.95461 -1.4124 -0.882 -0.7899 -1.1339 -0.812 -0.77555 -1.5464 -2.3629 -0.9922 3559567 ACon1_001232 COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](CCc3ccoc3)C(=CC[C@@H]12)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N21 compound treatment -0.182 -0.13661 -0.2021 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0016 0.0063 3558313 ACon1_001233 COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N22 compound treatment 0.136 0.18139 0.2684 0.273 0.3651 0.5241 0.25 0.28645 0.5711 0.7873 0.9597 3554671 ACon1_001234 COC(=O)C1=C2C(Oc3cc(CO)cc(O)c3C2=O)C(O)C=C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N23 compound treatment 1.885 1.9304 2.0129 1.609 1.7011 1.8939 1.278 1.3144 2.3137 3.5914 0.9964 3558632 ACon1_001235 C/C=C(\C)/C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 N24 compound treatment -0.219 -0.17361 -0.2569 -0.182 -0.089896 -0.129 -0.053 -0.016555 -0.033 -0.2419 -0.8359 3559148 ACon1_001236 OCC1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)C(O[C@H]5OC[C@](O)(CO)[C@H]5O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O01 compound treatment 0.174 0.21939 0.3246 -0.083 0.0091041 0.0131 0.111 0.14745 0.294 0.3647 0.8324 3559908 ACon1_001237 CC1(CO)Oc2cc(O)c3c(=O)c(coc3c2C=C1)c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O02 compound treatment 0.2 0.24539 0.3631 0.167 0.2591 0.3719 0.188 0.22445 0.4475 0.6827 0.9954 3558779 ACon1_001238 C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)C(C)(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O03 compound treatment -0.217 -0.17161 -0.2539 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 -0.1054 -0.3602 3553208 ACon1_001239 CC(=O)c1cc(C)c(O)c(COC2OC(CO)C(O)C(O)C2O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O04 compound treatment 0.136 0.18139 0.2684 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.2243 0.7953 3558817 ACon1_001240 C[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@]54C)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@]2(C)CO)[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O05 compound treatment -0.041 0.0043863 0.0065 -0.062 0.030104 0.0432 -0.2 -0.16355 -0.3261 -0.1596 -0.485 3558838 ACon1_001241 COc1cc(CCC(O)CC(=O)CCc2ccccc2)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O06 compound treatment -0.429 -0.38361 -0.5676 -0.222 -0.1299 -0.1865 0.067 0.10345 0.2063 -0.3163 -0.5004 3558830 ACon1_001242 CC(=O)OC1/C=C(/CCC=C(C)C(=O)C=CC1(C)C)\C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O07 compound treatment 0.19 0.23539 0.3483 0.176 0.2681 0.3849 0.133 0.16945 0.3379 0.6183 0.9984 3554193 ACon1_001243 CCC[C@H]1C[C@H]2OC(=O)c3c(O)c(OC)c(OC)cc3[C@H]2O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O08 compound treatment 0.25 0.29539 0.437 0.083 0.1751 0.2514 0.267 0.30345 0.605 0.7468 0.9482 3558870 ACon1_001244 CC(=O)CCCCCCCc1cc(=O)c2ccccc2[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O09 compound treatment 0.435 0.48039 0.7108 0.294 0.3861 0.5542 0.188 0.22445 0.4475 0.9887 0.9825 3614735 ACon1_001245 OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O10 compound treatment 0.44 0.48539 0.7182 0.273 0.3651 0.5241 0.286 0.32245 0.6429 1.0884 0.992 3558880 ACon1_001246 CC1OC(OC2C(O)C(O)C(OC2Oc3cc(O)c4c(=O)cc(oc4c3)c5ccc(O)c(O)c5)C(=O)O)C(O)C(O)C1OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O11 mock treatment -0.16 -0.11461 -0.1696 0.19 0.2821 0.4049 0.111 0.14745 0.294 0.3056 0.5784 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O12 mock treatment -0.176 -0.13061 -0.1932 0.1 0.1921 0.2758 0.158 0.19445 0.3877 0.2715 0.5287 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O13 compound treatment -0.591 -0.54561 -0.8073 -0.158 -0.065896 -0.0946 -0.105 -0.068555 -0.1367 -0.5996 -0.7275 3558794 ACon1_001247 CCCCCCCCCCCC(O)CC(=O)OCC(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O14 compound treatment 0.19 0.23539 0.3483 -0.118 -0.025896 -0.0372 -0.062 -0.025555 -0.051 0.1502 0.4244 3555946 ACon1_001248 OC1CCC(O)(C(=O)O)C1(O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O15 compound treatment -0.136 -0.090614 -0.1341 0.167 0.2591 0.3719 0.133 0.16945 0.3379 0.3324 0.6392 3558871 ACon1_001249 CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O16 compound treatment 0.5 0.54539 0.8069 0.278 0.3701 0.5313 0.333 0.36945 0.7366 1.1979 0.986 3558697 ACon1_001250 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)/C(=C/C)/C)C1OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O17 compound treatment 1.125 1.1704 1.6339 0.118 0.2101 0.3016 0.188 0.22445 0.4475 1.3758 0.7996 3558900 ACon1_001251 CCC(C)C(=O)OCC1(CO1)c2ccc(C)cc2OC(=O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O18 compound treatment 0.048 0.093386 0.1382 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 0.1467 0.9055 3557674 ACon1_001252 OC1COC(Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O19 compound treatment 0.143 0.18839 0.2787 0.056 0.1481 0.2126 0.067 0.10345 0.2063 0.4028 0.9902 3558944 ACon1_001253 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O20 compound treatment -0.143 -0.097614 -0.1444 0.083 0.1751 0.2514 0.2 0.23645 0.4714 0.3339 0.6034 3559017 ACon1_001254 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O21 compound treatment 0.391 0.43639 0.6457 -0.059 0.033104 0.0475 0.188 0.22445 0.4475 0.6586 0.8368 3555821 ACon1_001255 OC(=O)C(CCCCCCOC(=O)C(=O)OCCCCCCC(C(=O)O)C(=C)C(=O)O)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O22 compound treatment -1.516 -1.4706 -2.1759 -1.269 -1.1769 -1.6894 -1.208 -1.1716 -2.336 -3.5803 -0.9913 3559011 ACon1_001256 CCCCCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O23 compound treatment 0.2 0.24539 0.3631 0.15 0.2421 0.3475 0.056 0.092445 0.1843 0.5167 0.9652 3558726 ACon1_001257 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c3c(O)cc(O)c4c(=O)cc(oc34)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 O24 compound treatment -0.412 -0.36661 -0.5424 0.2 0.2921 0.4193 0.053 0.089445 0.1783 0.0319 0.045 3557891 ACon1_001258 OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)CC(Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P01 compound treatment -1.846 -1.8006 -2.6641 -1.632 -1.5399 -2.2105 -1.389 -1.3526 -2.6969 -4.3714 -0.9962 1104287 ACon1_001259 CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P02 compound treatment 1.429 1.4744 1.8113 1.167 1.2591 1.6737 0.933 0.96945 1.933 3.128 0.9983 3559023 ACon1_001260 CC(=C)C(=O)OC1CC(CO)CCC/C(=C/C2OC(=O)C(=C)C21)/CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P03 compound treatment 0.13 0.17539 0.2595 0.118 0.2101 0.3016 0.188 0.22445 0.4475 0.5823 0.9725 3558101 ACon1_001261 COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P04 compound treatment 0.31 0.35539 0.5258 0.118 0.2101 0.3016 0.2 0.23645 0.4714 0.7499 0.9765 3554885 ACon1_001262 COc1cc(ccc1O)C2Oc3c(C2CO)c(ccc3O)[C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P05 compound treatment 0.192 0.23739 0.3512 0.0 0.092104 0.1322 -0.187 -0.15055 -0.3002 0.1058 0.2201 1034727 ACon1_001263 COc1ccc(cc1)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P06 compound treatment -0.774 -0.72861 -1.078 -0.731 -0.6389 -0.9171 -0.4 -0.36355 -0.7249 -1.5704 -0.9876 3559423 ACon1_001264 OCC(Cc1ccc2OCOc2c1)C(CO)Cc3ccc4OCOc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P07 compound treatment 0.125 0.17039 0.2521 0.294 0.3861 0.5542 0.235 0.27145 0.5412 0.778 0.955 1096015 ACon1_001265 CC12CC(O)CC(C)(C)C2=CC(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P08 compound treatment 0.676 0.72139 1.0673 0.368 0.4601 0.6605 0.045 0.081445 0.1624 1.0913 0.8623 1115322 ACon1_001266 COc1ccn(C)c(=O)c1C#N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P09 compound treatment 0.265 0.31039 0.4592 -0.407 -0.3149 -0.452 0.0 0.036445 0.0727 0.0461 0.0711 3558968 ACon1_001267 O[C@@H]1Cc2c(O)cc3O[C@]4(Oc5cc(O)cc(O)c5[C@H]([C@H]4O)c3c2O[C@@H]1c6ccc(O)c(O)c6)c7ccc(O)cc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P10 compound treatment 0.069 0.11439 0.1692 -0.095 -0.0028959 -0.0042 0.0 0.036445 0.0727 0.1373 0.7451 288 ACon1_001268 C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P11 mock treatment -0.033 0.012386 0.0183 0.048 0.1401 0.2011 -0.053 -0.016555 -0.033 0.1076 0.526 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P12 mock treatment 0.6 0.64539 0.9549 0.05 0.1421 0.204 0.0 0.036445 0.0727 0.711 0.7262 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P13 compound treatment -0.304 -0.25861 -0.3826 -0.278 -0.1859 -0.2668 -0.111 -0.074555 -0.1487 -0.4608 -0.9412 3558980 ACon1_001269 C/C(=C\C(=O)O)/CCC1C(=C)CCC2C(C)(CO)CCCC12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P14 compound treatment -0.69 -0.64461 -0.9537 -0.25 -0.1579 -0.2267 -0.4 -0.36355 -0.7249 -1.1 -0.9022 3558996 ACon1_001270 CCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P15 compound treatment -0.48 -0.43461 -0.643 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 -0.379 -0.5852 3555936 ACon1_001271 Oc1ccc(/C=C/c2cc3O[C@H]([C@@H](c3c(O)c2)c4cc5O[C@@H]([C@H](c5c(O)c4)c6cc(O)cc(O)c6)c7ccc(O)c(O)c7)c8ccc(O)cc8)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P16 compound treatment 0.0 0.045386 0.0672 0.176 0.2681 0.3849 0.067 0.10345 0.2063 0.38 0.8603 3559197 ACon1_001272 CO/C(=C\1/OC(=O)C=C1OC)/[C@@H]2O[C@H]2c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P17 compound treatment -0.077 -0.031614 -0.0468 -0.078 0.014104 0.0202 0.143 0.17945 0.3578 0.1913 0.5292 3559114 ACon1_001273 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P18 compound treatment 0.607 0.65239 0.9652 1.404 1.4961 1.8009 0.921 0.95745 1.9091 2.6992 0.9653 1025510 ACon1_001274 COc1ccc(cc1OC)C2OCC3(O)C(OCC23)c4ccc(OC)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P19 compound treatment 0.042 0.087386 0.1293 0.0 0.092104 0.1322 0.118 0.15445 0.3079 0.3288 0.9153 2141039 ACon1_001275 CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)O[C@H](C)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P20 compound treatment -0.138 -0.092614 -0.137 -0.2 -0.1079 -0.1549 -0.316 -0.27955 -0.5574 -0.4903 -0.8248 3552212 ACon1_001276 C[C@@H]([C@@H]1CC[C@@](C)(O1)C=C)C(=O)CC=C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P21 compound treatment 0.244 0.28939 0.4282 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 0.2619 0.5995 3552101 ACon1_001277 C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]3(C)CCCC(C)(C)[C@H]13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P22 compound treatment 0.767 0.81239 1.202 0.524 0.6161 0.8844 0.389 0.42545 0.8483 1.6943 0.9871 3558924 ACon1_001278 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P23 compound treatment 0.233 0.27839 0.4119 -0.143 -0.050896 -0.0731 -0.053 -0.016555 -0.033 0.1766 0.4208 3557752 ACon1_001279 OCC1OC(Oc2cc(O)c3C(=O)C(O)C(Oc3c2)c4ccc(O)cc4)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2293 P24 compound treatment -0.286 -0.24061 -0.356 0.15 0.2421 0.3475 -0.056 -0.019555 -0.039 -0.0274 -0.0549 1102176 ACon1_001280 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A01 compound treatment 0.0 0.045386 0.0672 0.048 0.1401 0.2011 0.063 0.099445 0.1983 0.2694 0.9279 3555976 ACon1_001281 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A02 compound treatment 0.053 0.098386 0.1456 0.111 0.2031 0.2915 0.059 0.095445 0.1903 0.3622 0.9599 3557285 ACon1_001282 COC(=O)[C@]12Oc3cc(C)c(c(O)c3C(=O)C2=C(O)CC[C@@H]1O)c4ccc(O)c5C(=O)C6=C(O)C[C@H](C)[C@H](OC(=O)C)[C@@]6(Oc45)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A03 compound treatment 0.05 0.095386 0.1411 0.059 0.1511 0.2169 0.125 0.16145 0.3219 0.3926 0.9505 3554124 ACon1_001283 CCC(C)[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](C(C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)CC)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A04 compound treatment 0.0 0.045386 0.0672 0.25 0.3421 0.4911 0.267 0.30345 0.605 0.6716 0.8587 3558541 ACon1_001284 OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC=C3[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A05 compound treatment 0.053 0.098386 0.1456 0.118 0.2101 0.3016 -0.067 -0.030555 -0.0609 0.223 0.6551 3559091 ACon1_001285 OC1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)OC3COC(=O)c4cc(O)c(O)c(O)c4-c5c(O)c(O)c(O)cc5C(=O)O[C@@H]1[C@@H]3OC(=O)c6cc(O)c(O)c(O)c6c7c(O)c(O)c(O)cc7C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A06 compound treatment -0.158 -0.11261 -0.1666 -0.118 -0.025896 -0.0372 0.125 0.16145 0.3219 0.0682 0.1872 3559109 ACon1_001286 COc1c(O)c(O)cc2ccc3cccc(O)c3c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A07 compound treatment -0.13 -0.084614 -0.1252 -0.059 0.033104 0.0475 -0.133 -0.096555 -0.1925 -0.156 -0.6652 3557604 ACon1_001287 COc1cc(O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A08 compound treatment -0.55 -0.50461 -0.7466 -0.176 -0.083896 -0.1204 -0.133 -0.096555 -0.1925 -0.6117 -0.7839 3559066 ACon1_001288 OC[C@H]1O[C@@H](Oc2ccc(COC(=O)CC(O)(CC(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)C(=O)OCc5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A09 compound treatment -0.158 -0.11261 -0.1666 -0.167 -0.074896 -0.1075 0.0 0.036445 0.0727 -0.1163 -0.5508 3559055 ACon1_001289 C[C@@H]1O[C@@H](O[C@@H]2C=C(CO)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A10 compound treatment -0.818 -0.77261 -1.1431 -0.632 -0.5399 -0.775 -0.353 -0.31655 -0.6312 -1.4718 -0.9693 3559247 ACon1_001290 COc1c(C)c(O)c(C)c(O)c1C(=O)CCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A11 compound treatment -0.5 -0.45461 -0.6726 -0.105 -0.012896 -0.0185 -0.222 -0.18555 -0.37 -0.6126 -0.7978 3552701 ACon1_001291 C[C@@H]1CC[C@]2(C)[C@@]3(C)CC[C@@]2(OC3=O)[C@]41C[C@@H](OC4=O)c5ccoc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A12 compound treatment -0.643 -0.59761 -0.8842 -0.211 -0.1189 -0.1707 0.053 0.089445 0.1783 -0.5061 -0.5513 3559273 ACon1_001292 COC(=O)[C@H](OC(=O)C)[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H](C3=C)[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A13 mock treatment -0.158 -0.11261 -0.1666 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0221 0.0983 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A14 mock treatment 0.111 0.15639 0.2314 0.111 0.2031 0.2915 0.133 0.16945 0.3379 0.497 0.9887 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A15 compound treatment 0.15 0.19539 0.2891 0.0 0.092104 0.1322 0.267 0.30345 0.605 0.5926 0.867 2097145 ACon1_001293 COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)C(CC(C)C)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A16 compound treatment -0.5 -0.45461 -0.6726 -0.25 -0.1579 -0.2267 -0.2 -0.16355 -0.3261 -0.7075 -0.9057 3559137 ACon1_001294 O=C(CCc1ccccc1)/C=C/CCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A17 compound treatment -0.35 -0.30461 -0.4507 -0.25 -0.1579 -0.2267 -0.2 -0.16355 -0.3261 -0.5793 -0.9644 3552685 ACon1_001295 C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@]3(O)[C@@H](O)c4c(O)cccc4C(=O)C23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A18 compound treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 0.067 0.10345 0.2063 0.1853 0.8344 3559173 ACon1_001296 COc1cc(OC)c(cc1OC)C(O)C(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A19 compound treatment -0.35 -0.30461 -0.4507 0.0 0.092104 0.1322 -0.25 -0.21355 -0.4258 -0.4297 -0.6778 3189183 ACon1_001297 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A20 compound treatment -0.3 -0.25461 -0.3767 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.0268 0.0557 3559107 ACon1_001298 CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]3CCC(C)(C=C3CCC12)C(=O)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A21 compound treatment 0.1 0.14539 0.2151 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 0.0894 0.2815 3557672 ACon1_001299 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4cc(O)c(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A22 compound treatment -0.25 -0.20461 -0.3027 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 -0.1279 -0.3826 3559201 ACon1_001300 COc1cc(cc(OC)c1OC)C2OCC3C(OCC23)c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A23 compound treatment 0.1 0.14539 0.2151 0.263 0.3551 0.5097 0.167 0.20345 0.4056 0.6527 0.9514 2089505 ACon1_001301 Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 A24 compound treatment 0.179 0.22439 0.332 -0.053 0.039104 0.0561 0.158 0.19445 0.3877 0.4479 0.8723 3557367 ACon1_001302 CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]4C=C(C)C(O)C[C@@]42C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B01 compound treatment 0.8 0.84539 1.2508 0.35 0.4421 0.6346 0.526 0.56245 1.1215 1.736 0.9667 3553926 ACon1_001303 CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B02 compound treatment -0.55 -0.50461 -0.7466 0.056 0.1481 0.2126 -0.187 -0.15055 -0.3002 -0.4816 -0.5787 3614774 ACon1_001304 CCCC(O)c1c(O)cccc1C(=O)CC(O)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B03 compound treatment -0.455 -0.40961 -0.606 0.045 0.1371 0.1968 0.125 0.16145 0.3219 -0.0504 -0.0706 3553162 ACon1_001305 C[C@H]1OC(=O)c2c(O)c(C(=O)O)c(O)c(C)c2[C@@H]1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B04 compound treatment -0.8 -0.75461 -1.1165 -0.211 -0.1189 -0.1707 -0.133 -0.096555 -0.1925 -0.8543 -0.7456 3614776 ACon1_001306 COc1ccc(/C=C/c2cc(OC)cc3OC(C)(C)CCc23)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B05 compound treatment 0.273 0.31839 0.4711 0.053 0.1451 0.2083 0.063 0.099445 0.1983 0.5067 0.9181 3614779 ACon1_001307 C/C=C(/C)\C(=O)O[C@H]1[C@H](OC(=O)/C(=C\C)/C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(O)C(OC7OC(C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6O)C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B06 compound treatment 0.4 0.44539 0.659 -0.118 -0.025896 -0.0372 -0.067 -0.030555 -0.0609 0.3238 0.4885 1032451 ACon1_001308 CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B07 compound treatment -0.667 -0.62161 -0.9197 -0.187 -0.094896 -0.1362 -0.267 -0.23055 -0.4597 -0.8751 -0.8437 3614784 ACon1_001309 CC(C)C1=C(O)C(=O)C2=C([C@@H](CC3C(C)(C)CCC[C@@]32CO)OC(=O)C)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B08 compound treatment -0.667 -0.62161 -0.9197 -0.471 -0.3789 -0.5439 -0.312 -0.27555 -0.5494 -1.1622 -0.9673 3614787 ACon1_001310 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(=O)C)[C@@H]1CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B09 compound treatment -0.045 3.8632E-4 6.0E-4 -0.111 -0.018896 -0.0271 0.063 0.099445 0.1983 0.0991 0.4954 3614791 ACon1_001311 CCC(C)CCC(O)C1=C(C)C(O)OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B10 compound treatment 0.048 0.093386 0.1382 0.0 0.092104 0.1322 0.176 0.21245 0.4236 0.4007 0.8621 3554503 ACon1_001312 CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CCC4C3CC[C@]5(C)[C@@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B11 compound treatment -0.083 -0.037614 -0.0557 -0.095 -0.0028959 -0.0042 0.471 0.50745 1.0118 0.5496 0.5424 3614794 ACon1_001313 COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c2)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B12 compound treatment -0.333 -0.28761 -0.4255 0.091 0.1831 0.2628 0.0 0.036445 0.0727 -0.052 -0.1028 3614796 ACon1_001314 COc1c(C)c(OC/C=C(\C)/C(=O)OCC(O)C(O)C(O)C(O)CO)cc(CO)c1CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B13 mock treatment 0.25 0.29539 0.437 -0.421 -0.3289 -0.4721 0.222 0.25845 0.5153 0.2773 0.3364 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B14 mock treatment 0.2 0.24539 0.3631 0.222 0.3141 0.4509 -0.067 -0.030555 -0.0609 0.4348 0.7469 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B15 compound treatment 0.13 0.17539 0.2595 0.091 0.1831 0.2628 0.0 0.036445 0.0727 0.3435 0.9126 3614799 ACon1_001315 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@@H](CCC4C3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H](O)[C@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B16 compound treatment 0.45 0.49539 0.733 0.389 0.4811 0.6906 0.267 0.30345 0.605 1.1712 0.9969 3614803 ACon1_001316 CCN1C[C@]2(C)CC[C@H](OC)[C@]3([C@@H]4C[C@H]5[C@H](O)[C@@H]4[C@@](C[C@@H]5OC)(OC)C6[C@@H](O)C32)[C@@H]61 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B17 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 3614807 ACon1_001317 COc1cc(c(OC)c2oc3cc(O)c(O)cc3c12)c4ccc(O)c(O)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B18 compound treatment 0.435 0.48039 0.7108 0.059 0.1511 0.2169 0.063 0.099445 0.1983 0.6501 0.8452 3614809 ACon1_001318 COc1ccc2nccc(C(O)C3CC4CC[N+]3([O-])CC4C=C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B19 compound treatment -0.048 -0.0026137 -0.0039 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.2692 0.7418 3614812 ACon1_001319 CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(CCC6(CCC54C)C(=O)OC7OC(CO)C(O)C(O)C7O)C(=O)O)C2(C)CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B20 compound treatment 0.0 0.045386 0.0672 0.235 0.3271 0.4695 0.333 0.36945 0.7366 0.7352 0.8391 3614813 ACon1_001320 CCN1C[C@]2(COC)CC[C@H](O)[C@]3([C@@H]4C[C@H]5[C@H](OC)[C@@H]4[C@](O)(C[C@@H]5OC)[C@]6(O)CC32)[C@H]16 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B21 compound treatment -0.091 -0.045614 -0.0675 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.1518 0.6131 3558920 ACon1_001321 Oc1cc(cc(O)c1O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c5c(O)c(O)c(O)cc5C(=O)O[C@H]3[C@H](OC(=O)c6cc(O)c(O)c(O)c6)[C@H]2OC(=O)c7cc(O)c(O)c(O)c7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B22 compound treatment 0.095 0.14039 0.2077 0.211 0.3031 0.4351 0.313 0.34945 0.6968 0.7734 0.9128 1099690 ACon1_001322 COC(=O)C12CC3CC(C(C)O)C2N(C3)CCc4c1[nH]c5ccc(OC)cc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B23 compound treatment 0.0 0.045386 0.0672 -0.105 -0.012896 -0.0185 0.118 0.15445 0.3079 0.2059 0.6521 3614819 ACon1_001323 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(=O)O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]8OC[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 B24 compound treatment -0.344 -0.29861 -0.4418 0.13 0.2221 0.3188 -0.053 -0.016555 -0.033 -0.0901 -0.165 3614822 ACon1_001324 COc1cc2CCN(C)C3(Cc4ccc5OCOc5c4C3O)c2cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C01 compound treatment 0.92 0.96539 1.4283 1.0 1.0921 1.5677 0.4 0.43645 0.8702 2.2322 0.9737 3180147 ACon1_001325 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C02 compound treatment 0.095 0.14039 0.2077 -0.056 0.036104 0.0518 0.125 0.16145 0.3219 0.3357 0.8683 3558915 ACon1_001326 Oc1ccc(cc1)C2Oc3cc(O)cc(O)c3C(=O)C2C4C(Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C03 compound treatment -0.75 -0.70461 -1.0425 -0.053 0.039104 0.0561 -0.067 -0.030555 -0.0609 -0.6047 -0.5782 3559041 ACon1_001327 COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C04 compound treatment 0.143 0.18839 0.2787 0.056 0.1481 0.2126 0.067 0.10345 0.2063 0.4028 0.9902 3559084 ACon1_001328 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c(C(=O)c3ccc(O)cc3)c2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C05 compound treatment -0.128 -0.082614 -0.1222 -0.118 -0.025896 -0.0372 -0.133 -0.096555 -0.1925 -0.2032 -0.8794 3554661 ACon1_001329 COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C06 compound treatment -0.136 -0.090614 -0.1341 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0409 0.2026 3558716 ACon1_001330 COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C07 compound treatment 0.667 0.71239 1.054 0.471 0.5631 0.8083 0.375 0.41145 0.8204 1.5489 0.9921 3552084 ACon1_001331 C/C=C/C=C/C(=O)N1CC[C@]23[C@@H]1N4CC[C@]3([C@H]5Nc6ccccc62)c7c(cccc7[C@@H]4C8OC8(C)C)N5C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C08 compound treatment 0.375 0.42039 0.622 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.6034 0.8742 3559229 ACon1_001332 OC[C@H]1O[C@@H](Oc2ccc(cc2)c3cc(=O)c4c(O)cc(O)cc4o3)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C09 compound treatment -0.476 -0.43061 -0.6371 -0.118 -0.025896 -0.0372 -0.235 -0.19855 -0.3959 -0.6179 -0.8227 3559102 ACon1_001333 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6C7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C3(C)C)O[C@@H]([C@H]2O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C10 compound treatment 0.839 0.88439 1.3085 0.654 0.7461 1.071 0.591 0.62745 1.2511 2.0961 0.9965 3559180 ACon1_001334 C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5C=CC7=C8CC(C)(C)CC[C@]8(CO)CC[C@]76C)[C@]4(C)CO)O[C@@H]3CO)[C@@H]2O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C11 mock treatment -0.143 -0.097614 -0.1444 -0.13 -0.037896 -0.0544 -0.19 -0.15355 -0.3062 -0.2916 -0.8504 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C12 mock treatment 0.059 0.10439 0.1544 0.25 0.3421 0.4911 0.158 0.19445 0.3877 0.5965 0.9256 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C13 compound treatment 0.28 0.32539 0.4814 0.421 0.5131 0.7365 0.211 0.24745 0.4934 0.988 0.9794 3558601 ACon1_001335 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2C1)C(=O)OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C14 compound treatment -0.143 -0.097614 -0.1444 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.1609 0.4842 3557383 ACon1_001336 CO[C@H]1C(O[C@@H]2C[C@H]3O[C@@H]([C@@H](O)[C@H](OC(=O)/C(=C/C)/CO)[C@]3(O)O[C@H]12)C(=O)OC)n4cnc5c(N)ncnc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C15 mock treatment -0.12 -0.074614 -0.1104 0.05 0.1421 0.204 0.059 0.095445 0.1903 0.1639 0.5463 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C16 mock treatment 0.286 0.33139 0.4903 -0.118 -0.025896 -0.0372 -0.133 -0.096555 -0.1925 0.1505 0.2849 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C17 compound treatment 0.0 0.045386 0.0672 0.118 0.2101 0.3016 0.067 0.10345 0.2063 0.332 0.8936 3555977 ACon1_001337 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C18 compound treatment 0.478 0.52339 0.7744 0.235 0.3271 0.4695 0.125 0.16145 0.3219 0.904 0.9406 3559187 ACon1_001338 CC(C)C[C@@](O)(CC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C19 compound treatment 7.043 7.0884 2.7915 3.294 3.3861 2.3478 3.0 3.0364 3.128 4.7731 0.9933 3614831 ACon1_001339 C[C@H]1O[C@@H](OC/2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(=O)O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C/CC\C=C\C=C\C=C\C=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C20 compound treatment -0.56 -0.51461 -0.7614 0.389 0.4811 0.6906 0.267 0.30345 0.605 0.3084 0.2586 3559183 ACon1_001340 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)cc3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C21 compound treatment 0.818 0.86339 1.2774 0.625 0.7171 1.0294 0.563 0.59945 1.1952 2.0219 0.9961 3558289 ACon1_001341 C[C@H]1[C@H]2[C@H](CC3C4C[C@@H](O)[C@H]5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]6O)O[C@@]%101CCC(C)CO%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C22 compound treatment -0.565 -0.51961 -0.7688 -0.2 -0.1079 -0.1549 -0.105 -0.068555 -0.1367 -0.6122 -0.769 3559203 ACon1_001342 C[C@H]1[C@@H]2CC[C@]3(C)O[C@]4(C)C(O)[C@@H]5[C@H]6[C@H](C(=C7[C@@H]6C[C@@](C)(O)C[C@H]8[C@H](C)C(=O)O[C@@H]87)C)C4(C53)[C@H]2OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C23 compound treatment -0.758 -0.71261 -1.0544 -0.76 -0.6679 -0.9587 -0.522 -0.48555 -0.9681 -1.7212 -0.9991 3554240 ACon1_001343 CCCCC/C=C\C/C=C\C(O)CCCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 C24 compound treatment 6.097 6.1424 2.7243 4.048 4.1401 2.462 3.2 3.2364 3.1832 4.8321 0.9943 3555026 ACon1_001344 COc1cc2[C@@H]3CCN4CC=C[C@]56CC[C@H]3[C@]64N(C(=O)C5)c2cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D01 compound treatment -0.905 -0.85961 -1.2718 -0.833 -0.7409 -1.0635 -0.722 -0.68555 -1.3669 -2.1375 -0.9948 3553596 ACon1_001345 CC(C)C1NC(=O)/C(=C/c2c[nH]cn2)/NC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D02 compound treatment -0.226 -0.18061 -0.2672 0.05 0.1421 0.204 0.0 0.036445 0.0727 0.0054 0.0158 3614835 ACon1_001346 OCc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D03 compound treatment 0.16 0.20539 0.3039 0.588 0.6801 0.9763 0.533 0.56945 1.1354 1.3946 0.9127 3559559 ACon1_001347 C[C@@H]1C2[C@@H](CC(C)C(=O)C/C=C(\C)/C[C@@H]2O)OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D04 compound treatment -0.032 0.013386 0.0198 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.2069 0.8416 3614837 ACon1_001348 C[C@H]1C2[C@H](CC3C4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]8OC(=O)C)[C@]5(C)C4CC[C@]23C)O[C@]91OCC(=C)[C@H](OC%10OC(C)C(O)C(O)C%10O)[C@@H]9O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D05 compound treatment 0.115 0.16039 0.2373 0.051 0.1431 0.2054 -0.048 -0.011555 -0.023 0.2423 0.7699 3614840 ACon1_001349 OCc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D06 compound treatment 19.714 19.759 3.1609 16.98 17.072 3.0327 18.178 18.214 4.2262 6.0159 0.9883 3614842 ACon1_001350 COc1cc(OC)c(CC=C(C)C)c(/C=C/c2ccc(OC)c(OC)c2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D07 compound treatment -0.5 -0.45461 -0.6726 -0.053 0.039104 0.0561 0.111 0.14745 0.294 -0.1862 -0.2529 1054271 ACon1_001351 COc1ccc(cc1O)c2cc(=O)c3c(O)c(OC)c(OC)cc3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D08 compound treatment -1.276 -1.2306 -1.8208 -1.19 -1.0979 -1.576 -1.0 -0.96355 -1.9212 -3.0703 -0.9967 3614846 ACon1_001352 CC/C=C/c1ccc(C)cc1\C=C\CCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D09 compound treatment -0.583 -0.53761 -0.7954 -0.269 -0.1769 -0.2539 0.0 0.036445 0.0727 -0.5639 -0.6728 3614849 ACon1_001353 OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D10 compound treatment -1.207 -1.1616 -1.7187 -0.591 -0.4989 -0.7161 -0.222 -0.18555 -0.37 -1.6193 -0.853 3614853 ACon1_001354 CCC(O)C(O)/C=C\C/C=C\CCCCCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D11 mock treatment 0.034 0.079386 0.1175 0.091 0.1831 0.2628 0.25 0.28645 0.5711 0.5493 0.8588 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D12 mock treatment 0.447 0.49239 0.7285 0.0 0.092104 0.1322 0.056 0.092445 0.1843 0.6034 0.7908 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D13 compound treatment -0.409 -0.36361 -0.538 -0.353 -0.2609 -0.3745 -0.176 -0.13955 -0.2783 -0.6875 -0.9654 3614858 ACon1_001355 OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C2C(C(C2c3ccc(O)c(O)c3)c4ccc(O)c(O)c4)C(=O)OC(Cc5ccc(O)c(O)c5)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D14 compound treatment 0.0 0.045386 0.0672 0.263 0.3551 0.5097 4.938 4.9744 3.5219 2.3665 0.6649 3614860 ACon1_001356 OC/C=C\1/CN2CC[C@]34[C@@H]2C[C@@H]1[C@@H]5[C@@H]4N(C(=O)CC5O)c6ccccc63 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D15 mock treatment -0.032 0.013386 0.0198 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.2756 0.7027 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D16 mock treatment -0.107 -0.061614 -0.0912 -0.056 0.036104 0.0518 0.188 0.22445 0.4475 0.2357 0.5127 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D17 compound treatment 0.269 0.31439 0.4652 0.22 0.3121 0.448 0.313 0.34945 0.6968 0.9295 0.9784 3614863 ACon1_001357 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D18 compound treatment 0.853 0.89839 1.3292 4.97 5.0621 2.5671 9.377 9.4134 3.9209 4.5133 0.9265 1099692 ACon1_001358 CCC1C2N3CCC24C(=C(C1CC3)C(=O)OC)Nc5ccccc54 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D19 compound treatment 0.0 0.045386 0.0672 -0.19 -0.097896 -0.1405 -0.095 -0.058555 -0.1168 -0.1098 -0.5639 3614868 ACon1_001359 CCCCCCCCCC(O)C(C)C(O)C(CO)/C=C(\C)/C1=CC(=O)C(C)CO1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D20 compound treatment -0.375 -0.32961 -0.4877 -0.227 -0.1349 -0.1936 0.143 0.17945 0.3578 -0.1868 -0.2941 3614872 ACon1_001360 CCC1CC2CC3(C1N(CCc4c3[nH]c5ccc(OC)cc45)C2=O)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D21 compound treatment -0.133 -0.087614 -0.1296 -0.103 -0.010896 -0.0156 0.316 0.35245 0.7027 0.3219 0.4503 3614874 ACon1_001361 CC(C1CC(O)C(C)(C)O1)C2CC[C@@]3(C)C4CC[C@H]5C(C)C(CC[C@]65C[C@@]46CC[C@]23C)OC7OC(COC(=O)C)C(OC8OC(CO)C(OC9OC(CO)C(O)C(O)C9O)C(OC%10OC(C)C(O)C(O)C%10O)C8O)C(O)C7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D22 compound treatment -0.367 -0.32161 -0.4758 -0.045 0.047104 0.0676 0.111 0.14745 0.294 -0.066 -0.1171 3614877 ACon1_001362 CC(C)C(NC=O)C(=O)N1CCC2Oc3ccc(/C=C\NC(=O)C(Cc4ccccc4)NC(=O)C21)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D23 compound treatment 0.1 0.14539 0.2151 0.13 0.2221 0.3188 0.1 0.13645 0.2721 0.4653 0.9878 3614881 ACon1_001363 CO[C@H]1[C@H](O)[C@@H](O)[C@H](OC2CC3C(=CC2(C)C=C)CCC4C(C)(C)C(CCC34C)O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)O[C@@H]1CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 D24 compound treatment -0.125 -0.079614 -0.1178 0.111 0.2031 0.2915 0.444 0.48045 0.958 0.6534 0.6481 3614885 ACon1_001364 COc1ccc2[nH]c3C4CC/5C(CO)C(Cc3c2c1)[N+]4([O-])C\C5=C\C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E01 mock treatment 0.105 0.15039 0.2225 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 0.2003 0.8357 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E02 mock treatment 0.15 0.19539 0.2891 0.053 0.1451 0.2083 0.125 0.16145 0.3219 0.473 0.9851 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E03 compound treatment -0.05 -0.0046137 -0.0068 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.2675 0.7371 3559005 ACon1_001365 CC1OC(O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)C(=O)O)[C@@](C)(C=O)C7CC[C@@]6(C)[C@]5(C)C[C@H]3O)[C@H](OC%11OC(CO)C(O)C(O)C%11O)[C@H]2O)C(O)C(O)C1OC%12OCC(O)C(O)C%12O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E04 compound treatment -0.25 -0.20461 -0.3027 -0.125 -0.032896 -0.0472 -0.067 -0.030555 -0.0609 -0.2372 -0.7594 3472823 ACon1_001366 COc1ccc(cc1)C(C)C(=O)c2ccc(O)cc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E05 compound treatment -0.19 -0.14461 -0.214 0.118 0.2101 0.3016 0.267 0.30345 0.605 0.3999 0.564 3554702 ACon1_001367 COC(=O)c1cc(O)cc(O)c1C(=O)c2c(O)c(Cl)c(C)c(Cl)c2OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E06 compound treatment 0.053 0.098386 0.1456 -0.118 -0.025896 -0.0372 -0.059 -0.022555 -0.045 0.0366 0.2335 3559119 ACon1_001368 O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3cc(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E07 compound treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 0.471 0.50745 1.0118 0.6504 0.6407 3558966 ACon1_001369 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O)[C@@](C)(C5CC[C@]43C)C(=O)O)C2[C@H]1C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E08 compound treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 0.071 0.10745 0.2142 0.1899 0.8275 3559152 ACon1_001370 OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C3(O)C=CCCC3=O)[C@H](OC(=O)c4ccccc4)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E09 mock treatment -0.35 -0.30461 -0.4507 0.118 0.2101 0.3016 0.0 0.036445 0.0727 -0.0441 -0.0806 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E10 mock treatment -0.2 -0.15461 -0.2288 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 -0.0852 -0.3165 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E11 compound treatment 0.0 0.045386 0.0672 0.158 0.2501 0.359 -0.059 -0.022555 -0.045 0.2201 0.5981 3554750 ACon1_001371 COC1=CC(=O)O[C@@H](CCc2ccc3OCOc3c2)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E12 compound treatment -0.393 -0.34761 -0.5143 0.0 0.092104 0.1322 -0.053 -0.016555 -0.033 -0.2397 -0.4504 3558916 ACon1_001372 CC1OC(OC2C(O)C(O)C(CO)OC2OC3C(O)C(O)C(OC3O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7[C@@H]8CC(C)(C)C[C@@H](O)[C@]8(C)CC[C@]76C)C4(C)C)C(=O)O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E13 compound treatment 0.053 0.098386 0.1456 0.056 0.1481 0.2126 0.125 0.16145 0.3219 0.3926 0.9523 3555404 ACon1_001373 CON1c2ccccc2[C@@]3(C=C(O)C(=O)N4/C(=C/c5c[nH]cn5)/C(=O)N[C@]143)C(C)(C)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E14 compound treatment 0.053 0.098386 0.1456 0.158 0.2501 0.359 -0.062 -0.025555 -0.051 0.2619 0.6703 3558010 ACon1_001374 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2OC4OC(CO)C(O)C(O)C4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E15 compound treatment 0.08 0.12539 0.1855 -0.235 -0.1429 -0.2051 -0.067 -0.030555 -0.0609 -0.0465 -0.1642 3554188 ACon1_001375 CCC(O)CC1CCC(O1)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E16 compound treatment -0.3 -0.25461 -0.3767 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.0539 0.1031 3557363 ACon1_001376 CC1=CC2OC3[C@H](O)C[C@@](C)([C@@]43CO4)[C@@]2(CO)[C@H](O)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E17 mock treatment 0.045 0.090386 0.1337 0.167 0.2591 0.3719 0.188 0.22445 0.4475 0.5503 0.9217 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E18 mock treatment 0.211 0.25639 0.3793 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.4098 0.9148 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E19 compound treatment 0.5 0.54539 0.8069 0.167 0.2591 0.3719 0.063 0.099445 0.1983 0.7951 0.8734 1001646 ACon1_001377 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@@H]3OC(=O)C)N(C)C)[C@@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E20 compound treatment 0.158 0.20339 0.3009 0.176 0.2681 0.3849 0.143 0.17945 0.3578 0.6025 0.995 3557369 ACon1_001378 CC1(C[C@@H](O)[C@H]2C3[C@H]1O)C2(C)CCC[C@]3(C)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E21 compound treatment -0.158 -0.11261 -0.1666 -0.118 -0.025896 -0.0372 -0.067 -0.030555 -0.0609 -0.1528 -0.8432 3553566 ACon1_001379 CC(C)c1cc2CCC3C(C)(COC(=O)C)C[C@H](O)C[C@]3(C)c2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E22 compound treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.2723 0.9831 3558597 ACon1_001380 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2C1)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E23 compound treatment -0.095 -0.049614 -0.0734 0.053 0.1451 0.2083 0.056 0.092445 0.1843 0.1843 0.6407 3553861 ACon1_001381 CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C3COC(=O)[C@@]32O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 E24 compound treatment -0.31 -0.26461 -0.3915 0.0 0.092104 0.1322 0.05 0.086445 0.1724 -0.0502 -0.1121 3557439 ACon1_001382 OC(=O)C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F01 mock treatment -0.429 -0.38361 -0.5676 0.211 0.3031 0.4351 -0.235 -0.19855 -0.3959 -0.3051 -0.3732 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F02 mock treatment -0.4 -0.35461 -0.5247 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 -0.2766 -0.5216 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F03 compound treatment -0.917 -0.87161 -1.2896 -0.304 -0.2119 -0.3042 -0.167 -0.13055 -0.2603 -1.0705 -0.7927 3559574 ACon1_001383 C[C@H]1CC[C@H](CC2=C(C)C(=O)C[C@@H]12)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F04 compound treatment 0.053 0.098386 0.1456 0.118 0.2101 0.3016 0.067 0.10345 0.2063 0.3773 0.9592 3614899 ACon1_001384 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)CC3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F05 compound treatment 0.478 0.52339 0.7744 0.056 0.1481 0.2126 0.133 0.16945 0.3379 0.7649 0.878 3614903 ACon1_001385 C/C=C(\C)/C(=O)OC1C(OC(=O)\C=C(\C)/CC(=O)O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6O)C(=O)O)C(C)(C)C5CCC43C)C2CC1(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F06 compound treatment 0.1 0.14539 0.2151 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.3196 0.9803 2119735 ACon1_001386 C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F07 compound treatment 0.238 0.28339 0.4193 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.5062 0.8823 3614907 ACon1_001387 CCCCCCCC(O)/C=C\C(O)CCC(O)CCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F08 compound treatment 0.091 0.13639 0.2018 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.3807 0.864 3614911 ACon1_001388 COc1cc(ccc1O)C2OCC3(OC4OC(CO)C(O)C(O)C4O)C(OCC23)c5ccc(O)c(OC)c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F09 mock treatment 0.143 0.18839 0.2787 0.105 0.1971 0.2829 -0.25 -0.21355 -0.4258 0.0784 0.1347 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F10 mock treatment 0.238 0.28339 0.4193 0.526 0.6181 0.8873 0.529 0.56545 1.1274 1.4053 0.9402 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F11 compound treatment -0.455 -0.40961 -0.606 0.1 0.1921 0.2758 -0.059 -0.022555 -0.045 -0.2167 -0.3247 3614913 ACon1_001389 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)CCC(=O)C4(C)C3C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F12 compound treatment -0.469 -0.42361 -0.6268 -0.083 0.0091041 0.0131 0.053 0.089445 0.1783 -0.2513 -0.3856 3614916 ACon1_001390 COC(=O)C[C@H]1/C(=C/C)/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F13 compound treatment -0.1 -0.054614 -0.0808 0.167 0.2591 0.3719 -0.062 -0.025555 -0.051 0.1387 0.3611 3614920 ACon1_001391 CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C(CO)[C@]2(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F14 compound treatment 0.556 0.60139 0.8898 0.421 0.5131 0.7365 0.438 0.47445 0.946 1.4851 0.9947 3614922 ACon1_001392 OC/C=C\1/CN2CCC3(C2CC1C4=CCC(=O)N5C43)c6ccccc56 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F15 compound treatment -0.423 -0.37761 -0.5587 -0.231 -0.1389 -0.1994 -0.053 -0.016555 -0.033 -0.4567 -0.7687 3614924 ACon1_001393 CC(C)CCCCC(=O)OC1OC(CO)C(O)C2OCC(COC12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F16 compound treatment 0.053 0.098386 0.1456 -0.118 -0.025896 -0.0372 -0.071 -0.034555 -0.0689 0.0228 0.138 1244529 ACon1_001394 CN1CCc2cc3OCOc3c4-c5ccccc5CC1c24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F17 mock treatment -0.091 -0.045614 -0.0675 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.0304 0.2767 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F18 mock treatment 0.409 0.45439 0.6723 0.063 0.1551 0.2226 0.067 0.10345 0.2063 0.6358 0.8619 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F19 compound treatment 0.0 0.045386 0.0672 -0.118 -0.025896 -0.0372 -0.062 -0.025555 -0.051 -0.0121 -0.1314 3614927 ACon1_001395 COc1cc-2c(C[C@H]3COC(=O)[C@@H]3Cc4c(OC)c(OC)c(OC)cc42)c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F20 compound treatment 0.095 0.14039 0.2077 0.438 0.5301 0.7609 0.4 0.43645 0.8702 1.0617 0.9039 3614931 ACon1_001396 CC(=O)N1CCC(CCC(=O)c2ccnc3ccccc23)C(C1)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F21 compound treatment 0.0 0.045386 0.0672 0.278 0.3701 0.5313 0.188 0.22445 0.4475 0.6039 0.8653 3614932 ACon1_001397 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC3=C[C@@H]4C(=CC[C@H]5[C@]6(C)C[C@@H](O)[C@H]([C@@](C)(OC(=O)C)C(=O)/C=C/C(C)(C)O)[C@@]6(C)CC(=O)[C@]54C)C(C)(C)C3=O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F22 compound treatment 0.435 0.48039 0.7108 -0.1 -0.0078959 -0.0113 0.313 0.34945 0.6968 0.8061 0.8098 3614935 ACon1_001398 CCN1C[C@]2(COC)CC[C@H](O)[C@]3(C4C[C@H]5[C@@H](OC(=O)C)C4[C@@](C[C@@H]5OC)(OC(=O)C)C6[C@H](OC)C32)[C@@H]61 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F23 compound treatment -0.136 -0.090614 -0.1341 0.15 0.2421 0.3475 0.0 0.036445 0.0727 0.1652 0.4353 3554229 ACon1_001399 CCCc1c(C(=O)O)c(O)cc2C(=O)c3cccc(O)c3C(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 F24 compound treatment -0.156 -0.11061 -0.1637 0.091 0.1831 0.2628 0.263 0.29945 0.5971 0.402 0.5977 3614940 ACon1_001400 CN1CCc2cc3OCOc3cc2C4OC(O)c5c6OCOc6ccc5C41 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G01 compound treatment -0.217 -0.17161 -0.2539 -0.056 0.036104 0.0518 -0.158 -0.12155 -0.2424 -0.2566 -0.7232 3554156 ACon1_001401 CCC(C)C1NC(=O)C(CCC(=O)O)N(C)C(=O)C(C(C)C)N(C)C(=O)CNC(=O)C2CCCN2C(=O)C(Cc3ccccc3)NC(=O)C(OC(=O)C(CCC(=O)O)N(C)C(=O)C(NC(=O)C4CCCCN4C1=O)C(C)C)C(C)CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G02 compound treatment 0.091 0.13639 0.2018 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2348 0.9319 3558958 ACon1_001402 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G03 mock treatment -0.136 -0.090614 -0.1341 -0.105 -0.012896 -0.0185 0.125 0.16145 0.3219 0.0978 0.28 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G04 mock treatment 0.227 0.27239 0.403 -0.235 -0.1429 -0.2051 -0.067 -0.030555 -0.0609 0.0791 0.1733 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G05 compound treatment 0.0 0.045386 0.0672 -0.235 -0.1429 -0.2051 -0.143 -0.10655 -0.2125 -0.2023 -0.668 3557320 ACon1_001403 CN/1C(=O)c2ccccc2NC(=O)\C1=C/c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G06 compound treatment -0.227 -0.18161 -0.2687 0.118 0.2101 0.3016 -0.294 -0.25755 -0.5135 -0.2775 -0.4247 3559121 ACon1_001404 O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(OC(=O)c4cc(O)c(O)c(O)c4)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G07 compound treatment 6.125 6.1704 2.7266 3.235 3.3271 2.3374 3.2 3.2364 3.1832 4.7615 0.9922 3559035 ACon1_001405 OC[C@@]12O[C@H]2[C@@H](O)[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G08 compound treatment 0.214 0.25939 0.3838 0.632 0.7241 1.0394 0.6 0.63645 1.269 1.5543 0.9226 3559216 ACon1_001406 CC(=CCC/C(=C/Cc1cc(cc(CC=C(C)C)c1O)C(=O)O)/C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G09 compound treatment 0.375 0.42039 0.622 0.444 0.5361 0.7696 -0.059 -0.022555 -0.045 0.7774 0.7849 3559155 ACon1_001407 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)C[C@@H](O)[C@@]31O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G10 compound treatment -0.375 -0.32961 -0.4877 -0.25 -0.1579 -0.2267 -0.105 -0.068555 -0.1367 -0.4913 -0.8855 1089114 ACon1_001408 COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G11 compound treatment -0.8 -0.75461 -1.1165 2.808 2.9001 2.2537 2.5 2.5364 2.9662 2.3691 0.6092 3553711 ACon1_001409 CC(CCCc1ccoc1)C2CC=C(CCC=C(C)C)C(=O)O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G12 compound treatment 0.031 0.076386 0.113 0.286 0.3781 0.5428 0.0 0.036445 0.0727 0.4206 0.7522 3557253 ACon1_001410 CC(=CCC/C(=C/CC[C@]1(C)Oc2c3CNC(=O)c3cc(O)c2C[C@@H]1O)/C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G13 compound treatment -0.087 -0.041614 -0.0616 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.1267 0.553 3554972 ACon1_001411 COc1cc(O)c(CCO)c2O[C@H](C)CC(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G14 compound treatment 0.261 0.30639 0.4533 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.4289 0.8447 3557300 ACon1_001412 CC(O)CC1CCC(O1)C(C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G15 compound treatment 0.318 0.36339 0.5376 0.056 0.1481 0.2126 -0.067 -0.030555 -0.0609 0.398 0.6846 3553811 ACon1_001413 CC[C@H](O)C[C@@H]1CC[C@@H](O1)[C@@H](C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G16 compound treatment 0.0 0.045386 0.0672 -0.056 0.036104 0.0518 -0.067 -0.030555 -0.0609 0.0335 0.3209 3558027 ACon1_001414 C[C@@H]1O[C@@H](O[C@@H]2C=C(CO)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](OC(=O)/C=C/c5ccc(O)cc5)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G17 compound treatment 0.571 0.61639 0.912 0.273 0.3651 0.5241 0.133 0.16945 0.3379 1.0242 0.927 3553505 ACon1_001415 CC(C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G18 compound treatment 0.091 0.13639 0.2018 0.059 0.1511 0.2169 0.235 0.27145 0.5412 0.5542 0.8982 3557922 ACon1_001416 CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G19 mock treatment 5.409 5.4544 2.6652 3.765 3.8571 2.4228 2.813 2.8494 3.0719 4.7111 0.9952 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G20 mock treatment 0.682 0.72739 1.0762 0.35 0.4421 0.6346 0.333 0.36945 0.7366 1.413 0.9743 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G21 compound treatment 0.12 0.16539 0.2447 0.118 0.2101 0.3016 0.294 0.33045 0.6589 0.6958 0.9098 3552815 ACon1_001417 C[C@]1(C[C@]2(O)O[C@@H]3O1)[C@]4(C[C@@H]2[C@@]34COC(=O)c5ccccc5)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G22 compound treatment 0.13 0.17539 0.2595 -0.15 -0.057896 -0.0831 -0.056 -0.019555 -0.039 0.0793 0.2882 1109010 ACon1_001418 COc1cc(cc2OCOc21)C3OCC4C(OCC34)c5cc(OC)c(OC)c(OC)c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G23 compound treatment -0.25 -0.20461 -0.3027 0.1 0.1921 0.2758 0.211 0.24745 0.4934 0.2693 0.42 3557629 ACon1_001419 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2OC4OC(CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(O)C(O)C4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 G24 compound treatment -0.219 -0.17361 -0.2569 0.0 0.092104 0.1322 -0.053 -0.016555 -0.033 -0.091 -0.3131 3553937 ACon1_001420 CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H01 compound treatment -0.409 -0.36361 -0.538 -0.235 -0.1429 -0.2051 0.0 0.036445 0.0727 -0.3871 -0.667 3555028 ACon1_001421 COc1cc2C(O)CCC(=O)c2c(O)c1CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H02 compound treatment -0.077 -0.031614 -0.0468 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.1638 0.6745 3614951 ACon1_001422 Cc1cc(O)c2C(=O)C3=C(C(O)C(O)C(O)C3O)C(=O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H03 mock treatment 0.138 0.18339 0.2713 0.059 0.1511 0.2169 0.125 0.16145 0.3219 0.4677 0.9876 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H04 mock treatment 0.107 0.15239 0.2255 0.105 0.1971 0.2829 0.125 0.16145 0.3219 0.4794 0.9899 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H05 compound treatment 0.111 0.15639 0.2314 -0.022 0.070104 0.1006 0.25 0.28645 0.5711 0.5214 0.8351 1074963 ACon1_001423 Cc1cc(O)c2C(=O)C3=C(O)C4C(O)C5C6C(O)C(C(=C7C(=O)c8c(O)cc(C)cc8C(=O)C647)O)C53C(=O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H06 compound treatment -0.125 -0.079614 -0.1178 -0.306 -0.2139 -0.307 -0.297 -0.26055 -0.5195 -0.5452 -0.8867 3614955 ACon1_001424 CCCCCC(CC(O)CC(=O)OC(CCCCC)CC(CC(=O)O)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)OC3OC(CO)C(O)C(O)C3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H07 compound treatment -0.111 -0.065614 -0.0971 -0.136 -0.043896 -0.063 0.045 0.081445 0.1624 0.0013 0.0067 3614956 ACon1_001425 C[C@H]1OC(=O)[C@@]2(C(=C)[C@]3(C)C[C@@H]4C(=C)[C@]5(CC[C@]42C)C=CC(=O)OC5(C)C)[C@@]1(O)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H08 compound treatment -0.467 -0.42161 -0.6238 0.048 0.1401 0.2011 -0.048 -0.011555 -0.023 -0.2573 -0.3924 3614960 ACon1_001426 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H09 compound treatment 0.143 0.18839 0.2787 0.045 0.1371 0.1968 0.211 0.24745 0.4934 0.5594 0.9325 3614965 ACon1_001427 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)C[C@H]3O)[C@H](O)[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O)[C@H]1O[C@@H]%10OC[C@@H](O)[C@H](O[C@@H]%11OC[C@H](O)[C@H](O)[C@H]%11O)[C@H]%10O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H10 compound treatment 0.226 0.27139 0.4015 0.125 0.2171 0.3116 0.278 0.31445 0.627 0.7737 0.9586 3614969 ACon1_001428 C[C@H]1OC(=O)CC[C@@H](O)/C=C/[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H11 compound treatment -0.355 -0.30961 -0.4581 0.222 0.3141 0.4509 0.048 0.084445 0.1684 0.0931 0.14 3614972 ACon1_001429 COc1cc(ccc1O)C2OC(c3ccc(O)c(OC)c3)C(C)(O)C2C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H12 compound treatment 0.174 0.21939 0.3246 0.179 0.2711 0.3892 0.167 0.20345 0.4056 0.6463 0.9956 3614974 ACon1_001430 C[C@@H]1CCC2C(C)(C)[C@H](OC(=O)C)[C@@H](O)C[C@]2(C)C31Cc4c(O3)c5CN([C@@H](CCC(=O)O)C(=O)O)C(=O)c5cc4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H13 compound treatment -0.348 -0.30261 -0.4477 0.167 0.2591 0.3719 0.294 0.33045 0.6589 0.3366 0.3829 3559258 ACon1_001431 CC1OC(OC2C(O)C(CO)OC(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6C7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)OC8OCC(OC9OCC(O)C(O)C9O)C(O)C8O)C3(C)C)C2O)C(O)C(OC%10OCC(O)(CO)C%10O)C1OC%11OCC(O)(CO)C%11O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H14 compound treatment 0.143 0.18839 0.2787 0.444 0.5361 0.7696 0.313 0.34945 0.6968 1.0075 0.9373 3614977 ACon1_001432 COc1cc2N3C4C5C(CC3=O)OCC=C6CN(C)CCC4(C(=O)CC56)c2cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H15 compound treatment 0.25 0.29539 0.437 -0.333 -0.2409 -0.3458 -0.111 -0.074555 -0.1487 -0.0331 -0.0575 3614978 ACon1_001433 CC1CC(=O)C2=C(O1)OC3(C)CCC4C(C)(C)C(O)CC(O)C4(C)C3C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H16 compound treatment 0.036 0.081386 0.1204 -0.053 0.039104 0.0561 0.059 0.095445 0.1903 0.2118 0.9126 3614980 ACon1_001434 OC(C1CC2CC[N+]1([O-])CC2C=C)c3ccnc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H17 compound treatment -0.333 -0.28761 -0.4255 0.222 0.3141 0.4509 0.294 0.33045 0.6589 0.395 0.4366 3614982 ACon1_001435 CC1OC(OC2C(O)C(OC3OC(C)C(OC(=O)C)C(O)C3O)C(CO)OC2OC(=O)[C@@]45CCC(C)(C)CC5C6=CCC7[C@@]8(C)CC[C@H](OC9OC(CO)C(OC%10OC(CO)C(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(O)C9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]6(C)CC4)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H18 compound treatment 0.143 0.18839 0.2787 0.238 0.3301 0.4739 0.182 0.21845 0.4356 0.686 0.978 3614986 ACon1_001436 C=CC1CN(CCC1CCC(=O)c2ccnc3ccccc23)C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H19 mock treatment 0.276 0.32139 0.4755 0.2 0.2921 0.4193 0.095 0.13145 0.2621 0.6679 0.9737 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H20 mock treatment -0.342 -0.29661 -0.4389 0.143 0.2351 0.3375 -0.048 -0.011555 -0.023 -0.0718 -0.1296 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H21 compound treatment -0.1 -0.054614 -0.0808 -0.304 -0.2119 -0.3042 0.043 0.079445 0.1584 -0.1308 -0.3713 3614988 ACon1_001437 OC[C@H]1O[C@@H](Oc2c(O)cccc2COC(=O)C3(O)C4C=CC(C3=O)c5ccc(O)c(O)c45)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H22 compound treatment 2.179 2.2244 2.115 1.889 1.9811 2.0016 1.65 1.6864 2.5695 3.8602 0.994 3614991 ACon1_001438 C=Cc1cncc2c(=O)n3CCc4c([nH]c5ccccc45)-c3cc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H23 compound treatment 0.0 0.045386 0.0672 0.484 0.5761 0.827 0.292 0.32845 0.6549 0.8943 0.8461 3614994 ACon1_001439 CC1OC(O[C@H]2[C@@H](O)C[C@]3(C)C4CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]5(C)[C@]4(C)C[C@@H](O)C3[C@]2(C)CO)C(=O)OC7OC(C)C(OC8OCC(OC9OCC(O)C(OC%10OCC(O)C(O)C%10O)C9O)C(O)C8O)C(O)C7O)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 H24 compound treatment -0.377 -0.33161 -0.4906 0.042 0.1341 0.1925 0.15 0.18645 0.3718 0.0425 0.0659 3614997 ACon1_001440 CN1Cc2cc3OCOc3cc2CCC(=O)c4cc5OCOc5cc4C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I01 compound treatment -0.111 -0.065614 -0.0971 0.1 0.1921 0.2758 0.0 0.036445 0.0727 0.1451 0.4817 3552717 ACon1_001441 C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@]31Cc4c(O3)c5CN([C@@H](CCC(=O)O)C(=O)O)C(=O)c5cc4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I02 compound treatment 0.056 0.10139 0.15 0.105 0.1971 0.2829 0.0 0.036445 0.0727 0.2919 0.8889 3559086 ACon1_001442 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)CC3(C)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I03 compound treatment -0.167 -0.12161 -0.1799 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.0633 0.2175 3559083 ACon1_001443 OCC1OC(OC2C(O)C(O)C(CO)OC2Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I04 compound treatment -0.2 -0.15461 -0.2288 0.125 0.2171 0.3116 0.133 0.16945 0.3379 0.2429 0.4731 3559093 ACon1_001444 COc1cc(ccc1O)[C@@H]2[C@@H](CO)[C@](O)(CO)Cc3cc(OC)c(O)cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I05 mock treatment -0.1 -0.054614 -0.0808 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.1238 0.4999 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I06 mock treatment -0.071 -0.025614 -0.0379 -0.059 0.033104 0.0475 0.214 0.25045 0.4994 0.2939 0.5842 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I07 compound treatment 0.909 0.95439 1.4121 0.353 0.4451 0.6389 0.063 0.099445 0.1983 1.2986 0.8311 3558957 ACon1_001445 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I08 compound treatment -0.211 -0.16561 -0.245 0.0 0.092104 0.1322 -0.118 -0.081555 -0.1626 -0.159 -0.4932 3557372 ACon1_001446 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC3[C@@]4(C)CC[C@H](O)C[C@]54OO[C@@]23C=C5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I09 compound treatment -0.053 -0.0076137 -0.0113 0.059 0.1511 0.2169 0.2 0.23645 0.4714 0.3909 0.7531 3615002 ACon1_001447 C[C@H]1[C@H]2[C@H](CC3[C@@H]4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)O[C@@]%101CC[C@@](C)(CO[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)O%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I10 compound treatment 0.0 0.045386 0.0672 0.111 0.2031 0.2915 -0.062 -0.025555 -0.051 0.1777 0.5854 3558208 ACon1_001448 COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](C)O[C@H](O[C@@H]3C4O[C@]4(CO)C5C3C=CO[C@H]5O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@H]2OC(=O)C)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I11 compound treatment -0.571 -0.52561 -0.7777 -0.556 -0.4639 -0.6659 -0.556 -0.51955 -1.0359 -1.4315 -0.9829 3553143 ACon1_001449 C[C@H]1CC[C@H]2O[C@]23C(=O)c4occ(C)c4[C@@H](OC(=O)C)[C@]13C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I12 compound treatment -0.31 -0.26461 -0.3915 -0.1 -0.0078959 -0.0113 -0.053 -0.016555 -0.033 -0.2516 -0.6402 3557701 ACon1_001450 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I13 compound treatment -0.222 -0.17661 -0.2613 -0.053 0.039104 0.0561 -0.059 -0.022555 -0.045 -0.1444 -0.5329 3552066 ACon1_001451 C/C=C/C=C/C(=C/1\[C@@H]2[C@@H]([C@@H](C(=O)\C=C\C=C\C)[C@](C)(C1=O)C(=O)C2(C)O)[C@]3(C)OC(=O)C(=C3O)C)/O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I14 compound treatment 0.0 0.045386 0.0672 -0.056 0.036104 0.0518 -0.05 -0.013555 -0.027 0.0531 0.5963 3558037 ACon1_001452 OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c3c(O)cccc3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I15 compound treatment 0.0 0.045386 0.0672 0.235 0.3271 0.4695 0.125 0.16145 0.3219 0.4957 0.8648 3555441 ACon1_001453 CSCC1OC(C(O)C1O)n2cnc3c(=O)[nH]cnc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I16 compound treatment -0.1 -0.054614 -0.0808 -0.187 -0.094896 -0.1362 0.0 0.036445 0.0727 -0.0833 -0.4783 3557495 ACon1_001454 CC1OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)C(O)C(O)C2O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I17 compound treatment -0.632 -0.58661 -0.8679 -0.25 -0.1579 -0.2267 -0.333 -0.29655 -0.5913 -0.9733 -0.906 3555348 ACon1_001455 COc1nc(C/C=C(\C)/C\C=C\C(=C\[C@@H](C)[C@@H](O)\C(=C\C)\C)\C)c(C)c(O)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I18 compound treatment -0.2 -0.15461 -0.2288 -0.167 -0.074896 -0.1075 -0.067 -0.030555 -0.0609 -0.2293 -0.882 3559191 ACon1_001456 CC(C)C[C@@](O)([C@H](O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I19 compound treatment -0.045 3.8632E-4 6.0E-4 -0.056 0.036104 0.0518 -0.125 -0.088555 -0.1766 -0.0717 -0.3896 3555032 ACon1_001457 COc1cc2nc3occc3c(OC)c2cc1OCC(OC(=O)C)C(C)(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I20 compound treatment -0.053 -0.0076137 -0.0113 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.2096 0.6751 3559208 ACon1_001458 COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@H]4C(=O)O)CC[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I21 mock treatment -0.474 -0.42861 -0.6342 -0.412 -0.3199 -0.4592 -0.4 -0.36355 -0.7249 -1.0498 -0.9838 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I22 mock treatment 0.0 0.045386 0.0672 0.056 0.1481 0.2126 -0.133 -0.096555 -0.1925 0.0504 0.171 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I23 compound treatment -0.55 -0.50461 -0.7466 -0.222 -0.1299 -0.1865 -0.176 -0.13955 -0.2783 -0.6994 -0.8546 3552080 ACon1_001459 C/C=C/C=C/C(=O)c1cc(C)c(O)c(C)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 I24 compound treatment -0.323 -0.27761 -0.4107 0.0 0.092104 0.1322 -0.2 -0.16355 -0.3261 -0.3491 -0.6454 3557310 ACon1_001460 CC(O)Cc1cc2c(C)cc(O)cc2c(=O)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J01 compound treatment -0.421 -0.37561 -0.5557 0.222 0.3141 0.4509 -0.1 -0.063555 -0.1267 -0.1337 -0.184 3557337 ACon1_001461 C[C@H](O)CC1=C[C@H](O)[C@@H](C)OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J02 compound treatment 0.0 0.045386 0.0672 0.737 0.8291 1.1901 0.471 0.50745 1.0118 1.3101 0.8379 3553966 ACon1_001462 CC1CC(=O)c2c(C1)ccc3C(O)c4c(O)cccc4C(=O)c32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J03 compound treatment -0.24 -0.19461 -0.2879 -0.174 -0.081896 -0.1176 -0.158 -0.12155 -0.2424 -0.374 -0.9486 3559779 ACon1_001463 C[C@H]1[C@@H](O)[C@H](O)C[C@]2(C)CC[C@H](C=C12)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J04 compound treatment 0.389 0.43439 0.6427 0.235 0.3271 0.4695 0.133 0.16945 0.3379 0.8372 0.9682 3615013 ACon1_001464 CC(=O)Cc1cc(O)cc2oc(C)cc(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J05 mock treatment 0.273 0.31839 0.4711 0.118 0.2101 0.3016 0.143 0.17945 0.3578 0.6527 0.983 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J06 mock treatment 0.174 0.21939 0.3246 0.278 0.3701 0.5313 0.133 0.16945 0.3379 0.6892 0.973 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J07 compound treatment -0.5 -0.45461 -0.6726 -0.062 0.030104 0.0432 -0.067 -0.030555 -0.0609 -0.3986 -0.5889 3615015 ACon1_001465 COC(=O)Cc1c(CCC(=O)O)oc2cc(C)cc(O)c2c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J08 compound treatment -0.421 -0.37561 -0.5557 -0.294 -0.2019 -0.2898 -0.214 -0.17755 -0.354 -0.6926 -0.9621 1057044 ACon1_001466 COc1ccc(cc1O)c2oc3cc(O)cc(O)c3c(=O)c2OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J09 compound treatment -0.263 -0.21761 -0.322 0.059 0.1511 0.2169 0.125 0.16145 0.3219 0.1252 0.2482 3615018 ACon1_001467 O[C@@H]1CO[C@@H](OC(CCCCc2ccc(O)cc2)CCc3ccc(O)cc3)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J10 compound treatment -0.08 -0.034614 -0.0512 0.091 0.1831 0.2628 0.059 0.095445 0.1903 0.2321 0.7064 3615022 ACon1_001468 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC4C3(C)C=CC(=O)OC4(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J11 compound treatment -1.045 -0.99961 -1.479 -0.5 -0.4079 -0.5855 -0.647 -0.61055 -1.2174 -1.8948 -0.946 3615023 ACon1_001469 CC1CCC2C(C)(C)CCCC2(C)C1(O)/C=C/C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J12 compound treatment -0.853 -0.80761 -1.1949 -0.143 -0.050896 -0.0731 -0.105 -0.068555 -0.1367 -0.811 -0.6731 2060335 ACon1_001470 Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J13 compound treatment -0.579 -0.53361 -0.7895 -0.111 -0.018896 -0.0271 -0.3 -0.26355 -0.5255 -0.7749 -0.8167 3615027 ACon1_001471 C[C@H]1[C@H]2OC3=C(C(=O)OC3(C)O)C(=O)[C@]1(C)[C@H]4CCCC[C@]4(O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J14 compound treatment 0.3 0.34539 0.511 0.222 0.3141 0.4509 0.313 0.34945 0.6968 0.9576 0.9826 3615031 ACon1_001472 C1Oc2cc3CCNC4Cc5ccccc5-c(c2O1)c43 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J15 compound treatment 2.333 2.3784 2.162 5.053 5.1451 2.5752 4.353 4.3894 3.4293 4.7149 0.9817 3557473 ACon1_001473 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC[N+](C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J16 compound treatment 0.684 0.72939 1.0792 0.294 0.3861 0.5542 0.071 0.10745 0.2142 1.0667 0.8659 1093674 ACon1_001474 COc1ccc(Cc2nccc3cc(O)c(OC)cc23)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J17 compound treatment -0.409 -0.36361 -0.538 -0.176 -0.083896 -0.1204 -0.067 -0.030555 -0.0609 -0.4153 -0.7488 3615035 ACon1_001475 CCCCCCCCCC(O)C(C)C(O)C(CO)/C=C(\C)/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J18 compound treatment 0.5 0.54539 0.8069 0.222 0.3141 0.4509 0.214 0.25045 0.4994 1.0145 0.9656 1014127 ACon1_001476 COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J19 compound treatment -0.261 -0.21561 -0.319 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.0872 0.1805 3615039 ACon1_001477 COC(=O)c1cc(O)c(O)c(O)c1c2c(O)c(O)c3oc(=O)c4cc(O)c(O)c5oc(=O)c2c3c45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J20 compound treatment 0.105 0.15039 0.2225 0.059 0.1511 0.2169 -0.067 -0.030555 -0.0609 0.2185 0.6901 3615041 ACon1_001478 CCC1C2C34CC[N+]2([O-])CCC1C(=C4Nc5c3cccc5OC)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J21 mock treatment -0.048 -0.0026137 -0.0039 0.294 0.3861 0.5542 0.188 0.22445 0.4475 0.5761 0.8088 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J22 mock treatment 0.136 0.18139 0.2684 0.105 0.1971 0.2829 0.222 0.25845 0.5153 0.6158 0.9529 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J23 compound treatment -0.696 -0.65061 -0.9626 -0.421 -0.3289 -0.4721 0.0 0.036445 0.0727 -0.7864 -0.7318 3615043 ACon1_001479 CCCC(O)c1c(O)cccc1C/2(O)CC(=O)C\C2=C/C(O)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 J24 compound treatment 0.176 0.22139 0.3276 0.053 0.1451 0.2083 0.056 0.092445 0.1843 0.4158 0.9676 3615046 ACon1_001480 COC1OC2C(N(C)CCc3cc4OCOc4cc23)c5ccc6OCOc6c15 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K01 compound treatment -0.12 -0.074614 -0.1104 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.101 0.4033 3559758 ACon1_001481 CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c3ccnc4ccc(OC)cc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K02 compound treatment 0.136 0.18139 0.2684 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2732 0.8875 3559087 ACon1_001482 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@@H](C[C@]3(C)OC(=O)C)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K03 compound treatment -0.091 -0.045614 -0.0675 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.1771 0.5579 3559128 ACon1_001483 C[N+](C)(C)C(Cc1ccccc1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K04 compound treatment 0.136 0.18139 0.2684 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.2019 0.6651 3558370 ACon1_001484 CC(=O)OCC1=C[C@H](O)[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K05 compound treatment -0.25 -0.20461 -0.3027 -0.045 0.047104 0.0676 0.214 0.25045 0.4994 0.1526 0.2595 3559003 ACon1_001485 COc1ccc(CC2C(Cc3ccc4OCOc4c3)COC2=O)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K06 compound treatment 0.13 0.17539 0.2595 0.118 0.2101 0.3016 0.176 0.21245 0.4236 0.5685 0.9783 3553192 ACon1_001486 CC(=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K07 mock treatment 2.857 2.9024 2.2967 1.824 1.9161 1.9783 1.25 1.2864 2.2914 3.7911 0.9977 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K08 mock treatment 0.429 0.47439 0.7019 0.05 0.1421 0.204 0.2 0.23645 0.4714 0.7952 0.9143 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K09 compound treatment -0.13 -0.084614 -0.1252 0.0 0.092104 0.1322 -0.118 -0.081555 -0.1626 -0.0898 -0.368 3554961 ACon1_001487 COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K10 compound treatment -0.409 -0.36361 -0.538 0.105 0.1971 0.2829 -0.111 -0.074555 -0.1487 -0.2331 -0.3725 3558843 ACon1_001488 COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K11 compound treatment -0.2 -0.15461 -0.2288 0.05 0.1421 0.204 -0.059 -0.022555 -0.045 -0.0403 -0.13 1254 ACon1_001489 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K12 compound treatment -0.448 -0.40261 -0.5957 0.105 0.1971 0.2829 -0.263 -0.22655 -0.4517 -0.4414 -0.5522 3557313 ACon1_001490 C[C@H]1CC[C@@H]2[C@H]([C@@H](C)C=C[C@H]2C1)C(=O)c3c(O)c(c[nH]c3=O)[C@]4(O)CC[C@@H](O)[C@H]5O[C@H]54 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K13 compound treatment 0.04 0.085386 0.1263 0.053 0.1451 0.2083 -0.059 -0.022555 -0.045 0.1672 0.6751 3555009 ACon1_001491 COc1cc(OC)c2c(O)c3CO[C@@H](C)[C@@H](O)c3c(c4c5[C@H](O)[C@H](C)OCc5c(O)c6c(OC)cc(OC)cc46)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K14 compound treatment 0.19 0.23539 0.3483 0.059 0.1511 0.2169 0.125 0.16145 0.3219 0.5122 0.9821 3559158 ACon1_001492 Cc1ccc2C(=O)c3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)ccc3C(=O)c2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K15 mock treatment 0.136 0.18139 0.2684 0.118 0.2101 0.3016 0.125 0.16145 0.3219 0.5149 0.9973 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K16 mock treatment -0.095 -0.049614 -0.0734 0.059 0.1511 0.2169 0.063 0.099445 0.1983 0.1973 0.6514 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K17 compound treatment 0.19 0.23539 0.3483 0.056 0.1481 0.2126 0.133 0.16945 0.3379 0.5189 0.9795 3552826 ACon1_001493 C[C@]1(CO)CCC[C@@]2(C)C1[C@H](O)CC3=C2COC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K18 compound treatment -0.217 -0.17161 -0.2539 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 -0.0997 -0.3428 3559193 ACon1_001494 CC(C)C[C@](CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)OCc4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K19 compound treatment 0.571 0.61639 0.912 0.235 0.3271 0.4695 0.125 0.16145 0.3219 0.9835 0.9148 3557988 ACon1_001495 OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(coc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K20 compound treatment -0.154 -0.10861 -0.1607 -0.458 -0.3659 -0.5252 0.25 0.28645 0.5711 -0.0663 -0.0836 3557832 ACon1_001496 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]2OC(=O)/C=C/c5ccc(O)c(O)c5)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K21 compound treatment 0.167 0.21239 0.3142 0.111 0.2031 0.2915 0.056 0.092445 0.1843 0.4562 0.9776 3557515 ACon1_001497 OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K22 compound treatment -0.48 -0.43461 -0.643 -0.263 -0.1709 -0.2453 -0.222 -0.18555 -0.37 -0.7265 -0.9298 3559214 ACon1_001498 CC/C=C\C=C\1/C(CCCCCCCC(=O)O)C=CC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K23 mock treatment 0.115 0.16039 0.2373 0.25 0.3421 0.4911 0.278 0.31445 0.627 0.7825 0.9416 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 K24 mock treatment -0.357 -0.31161 -0.461 0.158 0.2501 0.359 -0.053 -0.016555 -0.033 -0.078 -0.1332 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L01 compound treatment -0.5 -0.45461 -0.6726 -0.158 -0.065896 -0.0946 -0.056 -0.019555 -0.039 -0.4655 -0.6841 3552939 ACon1_001499 C[C@H](O)c1nc2ccccc2c(=O)[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L02 compound treatment -1.967 -1.9216 -2.8431 -1.316 -1.2239 -1.7568 -1.056 -1.0196 -2.0329 -3.8295 -0.9789 3615055 ACon1_001500 CC/C=C/c1ccc(C)cc1CCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L03 compound treatment -0.269 -0.22361 -0.3308 -0.778 -0.6859 -0.9846 -0.222 -0.18555 -0.37 -0.9731 -0.8825 3559801 ACon1_001501 C[C@@H]1[C@H]2[C@H](OC1=O)[C@H]3C(=CC(=O)C3=C(C)C[C@@H]2O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L04 compound treatment 0.385 0.43039 0.6368 0.55 0.6421 0.9217 0.471 0.50745 1.0118 1.484 0.983 3615060 ACon1_001502 COc1cc(O)c(CC=C(C)C)c(/C=C/c2ccc(OC)c(O)c2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L05 compound treatment 0.083 0.12839 0.19 -0.111 -0.018896 -0.0271 0.118 0.15445 0.3079 0.2718 0.7491 3615064 ACon1_001503 COc1cc(CCC(=O)N2CCC=CC2=O)cc(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L06 compound treatment -0.357 -0.31161 -0.461 -0.15 -0.057896 -0.0831 -0.368 -0.33155 -0.6611 -0.6958 -0.8588 3615066 ACon1_001504 CCCC1=C(/C=C/C(=O)O)C(=O)C(O1)C(C)(C)C2OC(=C(/C=C/C(=O)O)C2=O)CCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L07 mock treatment 0.379 0.42439 0.6279 -0.04 0.052104 0.0748 0.095 0.13145 0.2621 0.557 0.8138 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L08 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.136 0.17245 0.3438 0.3136 0.8375 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L09 compound treatment -0.159 -0.11361 -0.1681 -0.261 -0.1689 -0.2424 -0.536 -0.49955 -0.9961 -0.8121 -0.7817 2113350 ACon1_001505 COc1cc(CC(C)C(C)Cc2ccc(O)c(OC)c2)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L10 compound treatment 0.66 0.70539 1.0437 0.655 0.7471 1.0724 0.409 0.44545 0.8882 1.7345 0.9967 3615071 ACon1_001506 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C)/C1CC(=O)OC[C@@H]3[C@H](C)[C@H](C[C@H]3C(CO)CO)OC(=O)CC4\C(=C\C)\C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L11 compound treatment 0.057 0.10239 0.1515 -0.282 -0.1899 -0.2726 0.333 0.36945 0.7366 0.3554 0.4443 3615072 ACon1_001507 CC1CC(=O)[C@]2(C)CC[C@]3(C)C(=C(O)C(O)C4[C@@]5(C)CC[C@H](O)C(C)(C5CC[C@]43C)C(=O)O)C2C1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L12 compound treatment 0.143 0.18839 0.2787 -0.161 -0.068896 -0.0989 0.0 0.036445 0.0727 0.1458 0.4787 3557524 ACon1_001508 OC1COC(OCC2OC(OCc3ccccc3)C(O)C(O)C2O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L13 compound treatment -1.955 -1.9096 -2.8254 -1.474 -1.3819 -1.9837 -1.158 -1.1216 -2.2363 -4.0676 -0.9889 3615077 ACon1_001509 CC1CCC2C(C)(C)CCCC2(C)C1(O)C/C=C(\CCOC(=O)C)/COC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L14 compound treatment 0.722 0.76739 1.1354 0.524 0.6161 0.8844 0.5 0.53645 1.0696 1.7837 0.9947 3615080 ACon1_001510 CCC(O)CC1CCCC(CC(O)c2ccccc2)N1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L15 mock treatment 0.296 0.34139 0.5051 0.222 0.3141 0.4509 0.0 0.036445 0.0727 0.5939 0.8721 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L16 mock treatment -0.038 0.0073863 0.0109 0.1 0.1921 0.2758 0.222 0.25845 0.5153 0.463 0.7921 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L17 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.111 -0.074555 -0.1487 0.0293 0.1394 3615082 ACon1_001511 C[C@H]1CC[C@@H]2N(C1)C[C@H]3[C@@H]4C[C@]5(O[C@@]6(O)[C@H]7C[C@@H](O)[C@H]5[C@]4(O)[C@@H](O)[C@H](O)[C@@H]3[C@]2(C)O)[C@@]7(C)CC[C@@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L18 compound treatment 0.464 0.50939 0.7537 0.158 0.2501 0.359 0.222 0.25845 0.5153 0.9399 0.9581 3615084 ACon1_001512 CCN1C[C@]2(C)CC[C@H](OC)[C@]3([C@@H]4C[C@H]5[C@H](O)[C@@H]4[C@@](C[C@@H]5OC)(OC)C6[C@@H](OC(=O)C)C32)[C@@H]61 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L19 compound treatment -0.655 -0.60961 -0.902 0.048 0.1401 0.2011 0.0 0.036445 0.0727 -0.3627 -0.3913 3615086 ACon1_001513 CC(C)C1NC(=O)C(C)NC(=O)CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)C(NC(=O)C(NC1=O)C(C)c4ccccc4)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L20 compound treatment 0.472 0.51739 0.7655 -0.043 0.049104 0.0705 -0.043 -0.0065547 -0.0131 0.4751 0.618 1050697 ACon1_001514 CC(C)C(O)(C(C)O)C(=O)OCC1=CCN2CCC(O)C21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L21 compound treatment -0.378 -0.33261 -0.4921 -0.136 -0.043896 -0.063 0.5 0.53645 1.0696 0.297 0.2519 3615088 ACon1_001515 C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]5(C)C[C@H]3O)[C@H](O[C@@H]%11O[C@@H](CO)[C@H](O)[C@H]%11O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L22 compound treatment 0.425 0.47039 0.696 0.25 0.3421 0.4911 0.05 0.086445 0.1724 0.7849 0.9031 3615092 ACon1_001516 COc1cc2CCN(C)C3c4c(CC3(O)c2cc1O)ccc5OCOc54 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L23 mock treatment -0.079 -0.033614 -0.0497 0.15 0.2421 0.3475 -0.172 -0.13555 -0.2703 0.0159 0.0359 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 L24 mock treatment -0.022 0.023386 0.0346 0.25 0.3421 0.4911 0.115 0.15145 0.302 0.4778 0.8274 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M01 compound treatment -0.421 -0.37561 -0.5557 -0.2 -0.1079 -0.1549 -0.111 -0.074555 -0.1487 -0.4961 -0.8327 3553702 ACon1_001517 CC(CCC1(C)C(C)CCC2(CO)C1CCC=C2CO)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M02 compound treatment -0.158 -0.11261 -0.1666 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.071 0.2508 3559098 ACon1_001518 COc1c(O)cc(cc1O)[C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M03 compound treatment -0.158 -0.11261 -0.1666 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 -0.0268 -0.1427 3559053 ACon1_001519 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M04 compound treatment -0.35 -0.30461 -0.4507 -0.125 -0.032896 -0.0472 -0.2 -0.16355 -0.3261 -0.4758 -0.8521 3559037 ACon1_001520 COc1cc(ccc1O)C(=O)O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M05 compound treatment 0.368 0.41339 0.6116 0.059 0.1511 0.2169 0.286 0.32245 0.6429 0.8495 0.93 3554112 ACon1_001521 CCC(C)/C=C/C1=CC2=C(Cl)C(=O)C3(C)OC(=O)C(C3C2=CO1)C(=O)C(C)C(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M06 compound treatment -0.222 -0.17661 -0.2613 -0.118 -0.025896 -0.0372 -0.062 -0.025555 -0.051 -0.2017 -0.7505 3559185 ACon1_001522 C[C@]12C[C@H](OC(=O)C2CC[C@]3(C)[C@H]1[C@@H]4OC(=O)[C@@]3(O)C=C4)c5ccoc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M07 compound treatment -0.619 -0.57361 -0.8487 -0.158 -0.065896 -0.0946 0.0 0.036445 0.0727 -0.5026 -0.5865 3559057 ACon1_001523 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]5[C@H]3C=CO[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H]2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M08 compound treatment 0.526 0.57139 0.8454 0.588 0.6801 0.9763 0.533 0.56945 1.1354 1.7073 0.9928 3557382 ACon1_001524 CC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M09 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.0799 0.4986 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M10 mock treatment 0.4 0.44539 0.659 -0.15 -0.057896 -0.0831 -0.067 -0.030555 -0.0609 0.2973 0.4457 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M11 compound treatment -0.524 -0.47861 -0.7081 -0.389 -0.2969 -0.4262 -0.333 -0.29655 -0.5913 -0.9963 -0.9804 3553353 ACon1_001525 CC(=O)OC/1C\C=C(/C)\CC(OC(=O)/C(=C\CO)/C)C2C(OC(=O)C2=C)\C=C1/CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M12 compound treatment 0.452 0.49739 0.7359 0.2 0.2921 0.4193 0.1 0.13645 0.2721 0.824 0.9263 3558922 ACon1_001526 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(C5CC[C@]43C)C(=O)O)C2[C@]1(C)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M13 mock treatment 0.0 0.045386 0.0672 0.05 0.1421 0.204 0.118 0.15445 0.3079 0.3343 0.8905 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M14 mock treatment 0.0 0.045386 0.0672 0.056 0.1481 0.2126 -0.125 -0.088555 -0.1766 0.0596 0.2095 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M15 compound treatment -0.15 -0.10461 -0.1548 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 -0.0689 -0.3936 3554846 ACon1_001527 COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(OC)c2)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M16 compound treatment -0.2 -0.15461 -0.2288 -0.125 -0.032896 -0.0472 -0.067 -0.030555 -0.0609 -0.1945 -0.8058 3558380 ACon1_001528 COc1cc(CCOC2OC(CO)C(OC(=O)/C=C/c3ccc(O)c(OC)c3)C(OC4OC(C)C(O)C(O)C4O)C2O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M17 compound treatment -0.55 -0.50461 -0.7466 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 -0.3617 -0.4812 3554709 ACon1_001529 COC(=O)c1cc(O)cc(OC)c1Oc2cc(C)cc(O)c2C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M18 compound treatment -0.266 -0.22061 -0.3264 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 -0.1738 -0.5145 3557627 ACon1_001530 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M19 compound treatment 0.091 0.13639 0.2018 0.111 0.2031 0.2915 0.067 0.10345 0.2063 0.4039 0.9847 3552018 ACon1_001531 C/C=C(/C)\C(=O)O[C@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)C3[C@@](O)(CC[C@@]31C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M20 compound treatment -0.15 -0.10461 -0.1548 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.1014 0.357 3558024 ACon1_001532 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M21 compound treatment 0.0 0.045386 0.0672 -0.167 -0.074896 -0.1075 0.133 0.16945 0.3379 0.1718 0.476 3553253 ACon1_001533 CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M22 compound treatment -0.1 -0.054614 -0.0808 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.1488 0.5767 3559206 ACon1_001534 CC1(C)C(O)CCC2(C)C3CCC4CC3(CC4(O)CO)CCC12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M23 compound treatment 0.045 0.090386 0.1337 0.053 0.1451 0.2083 -0.056 -0.019555 -0.039 0.175 0.6982 3559039 ACon1_001535 COc1cc(/C=C/C(=O)O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 M24 compound treatment -0.133 -0.087614 -0.1296 0.095 0.1871 0.2686 0.15 0.18645 0.3718 0.2949 0.6187 3553939 ACon1_001536 CC1=CC(=O)C2C(C)(C)CC(O)CC2(C)C1(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N01 compound treatment -0.105 -0.059614 -0.0882 -0.053 0.039104 0.0561 -0.176 -0.13955 -0.2783 -0.1792 -0.6027 1037131 ACon1_001537 Cc1cc(C)c(O)c(c1)C(=O)CC2CC(=O)NC(=O)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N02 compound treatment -0.6 -0.55461 -0.8206 0.111 0.2031 0.2915 -0.059 -0.022555 -0.045 -0.3314 -0.3801 3615103 ACon1_001538 CC1CC(O)CC(C)(C)C1(O)/C=C/C(CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N03 compound treatment -0.15 -0.10461 -0.1548 0.111 0.2031 0.2915 0.133 0.16945 0.3379 0.274 0.5801 3559788 ACon1_001539 CC(C)[C@@H]1CC[C@@](C)(O)[C@@H]2C[C@H](O)[C@@H]([C@H]21)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N04 compound treatment 0.0 0.045386 0.0672 0.118 0.2101 0.3016 0.071 0.10745 0.2142 0.3366 0.8952 3615108 ACon1_001540 CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N05 compound treatment -0.136 -0.090614 -0.1341 -0.062 0.030104 0.0432 -0.067 -0.030555 -0.0609 -0.0876 -0.571 3069522 ACon1_001541 COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N06 compound treatment -0.9 -0.85461 -1.2644 -0.529 -0.4369 -0.6271 -0.333 -0.29655 -0.5913 -1.4335 -0.9368 3615112 ACon1_001542 CCCC(O)c1ccc(C)cc1CCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N07 compound treatment 0.105 0.15039 0.2225 0.375 0.4671 0.6705 0.133 0.16945 0.3379 0.7106 0.9075 3615113 ACon1_001543 Cc1cc(C(=O)Oc2c(C)cc(C(=O)O)c(O)c2C)c(O)c(C)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N08 compound treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.1226 0.6049 3559245 ACon1_001544 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c3c(O)cc4oc(cc(=O)c4c3O)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N09 mock treatment 0.333 0.37839 0.5598 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.6435 0.9341 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N10 mock treatment 0.143 0.18839 0.2787 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.3256 0.9095 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N11 compound treatment -0.087 -0.041614 -0.0616 0.0 0.092104 0.1322 0.235 0.27145 0.5412 0.3533 0.6302 3615116 ACon1_001545 COC(/C=C/CC\C=C\C(=O)O)C(O)C(C)C(O)/C(=C/C(C)C(=O)CCCC1CC(=O)NC(=O)C1)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N12 compound treatment -0.576 -0.53061 -0.7851 0.158 0.2501 0.359 0.158 0.19445 0.3877 -0.0221 -0.0234 3615120 ACon1_001546 CCCC[C@H](O)[C@@H]1CC(=CC(=O)O1)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N13 mock treatment 0.045 0.090386 0.1337 0.105 0.1971 0.2829 0.118 0.15445 0.3079 0.4184 0.9529 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N14 mock treatment 0.364 0.40939 0.6057 -0.368 -0.2759 -0.396 0.125 0.16145 0.3219 0.3069 0.3875 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N15 compound treatment 0.0 0.045386 0.0672 0.444 0.5361 0.7696 0.133 0.16945 0.3379 0.6781 0.8043 3615123 ACon1_001547 COC(=O)c1cccc(O)c1C(=O)c2c(O)cc(C)cc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N16 compound treatment -0.053 -0.0076137 -0.0113 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.2649 0.7298 3615126 ACon1_001548 COc1ccc(cc1Cl)C(=O)NCCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N17 compound treatment -0.409 -0.36361 -0.538 0.063 0.1551 0.2226 0.071 0.10745 0.2142 -0.0584 -0.0941 3615128 ACon1_001549 COc1cc(OC)c(cc1OC)c2coc3c4C=CC(C)(C)Oc4c(OC)cc3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N18 compound treatment 0.0 0.045386 0.0672 -0.15 -0.057896 -0.0831 -0.062 -0.025555 -0.051 -0.0386 -0.3263 2259 ACon1_001550 CN1CCc2cc3OCOc3cc2C(=O)Cc4ccc5OCOc5c4C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N19 compound treatment 0.158 0.20339 0.3009 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.6009 0.9928 3615132 ACon1_001551 COc1ccc2C[C@@H]3[C@H](COC3=O)[C@H](OC(=O)/C(=C\C)/C)c4cc(OC)c(OC)cc4-c2c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N20 compound treatment -0.19 -0.14461 -0.214 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.225 0.4211 3615136 ACon1_001552 CC(O)c1cncc2c(=O)n3CCc4c([nH]c5ccccc45)-c3cc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N21 compound treatment 0.2 0.24539 0.3631 0.176 0.2681 0.3849 0.25 0.28645 0.5711 0.7616 0.9782 3615138 ACon1_001553 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)C7[C@H](O)C[C@@]6(C)[C@]5(C)CC3)[C@H](O)[C@H](O)[C@H]1O[C@@H]9OC[C@@H](O)[C@H](O[C@@H]%10OC[C@](O)(CO)[C@H]%10O)[C@H]9O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N22 compound treatment 0.5 0.54539 0.8069 0.333 0.4251 0.6102 0.235 0.27145 0.5412 1.1307 0.9855 3615141 ACon1_001554 C/C=C(/C)\C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)O)C(C)(C)O)C12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N23 compound treatment -0.292 -0.24661 -0.3649 0.1 0.1921 0.2758 -0.176 -0.13955 -0.2783 -0.2121 -0.3962 3614951 ACon1_001555 Cc1cc(O)c2C(=O)C3=C(C(O)C(O)C(O)C3O)C(=O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 N24 compound treatment 0.394 0.43939 0.6501 0.579 0.6711 0.9633 0.421 0.45745 0.9121 1.4581 0.987 3615144 ACon1_001556 CO/C=C(/C1CC2N(CCC23C(=O)Nc4ccccc43)CC1C=C)\C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O01 compound treatment 0.963 1.0084 1.492 1.333 1.4251 1.7652 1.059 1.0954 2.1241 3.1069 0.9897 3559328 ACon1_001557 CC1OC1(C)C(=O)O[C@@H]2CC[C@]3(C)CC(=O)C(=C(C)C)C[C@H]3[C@]2(C)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O02 compound treatment 0.381 0.42639 0.6309 0.375 0.4671 0.6705 0.625 0.66145 1.3189 1.5128 0.9406 3559070 ACon1_001558 C[C@@H]1C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@]5(C)[C@H](CCC=C5C)[C@@]1(C)CC[C@](C)(O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O03 compound treatment 0.091 0.13639 0.2018 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.3787 0.9414 1093459 ACon1_001559 COc1cc(CC2COC(=O)C2(O)Cc3ccc(O)c(OC)c3)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O04 compound treatment 0.714 0.75939 1.1236 0.588 0.6801 0.9763 0.533 0.56945 1.1354 1.8679 0.9978 3559095 ACon1_001560 C/C=C(/C)\C(=O)O[C@H]1C[C@]2(C)O[C@@H]2[C@H]3O[C@H]3C(=C)[C@@H](O)[C@H]4OC(=O)C(=C)[C@@H]41 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O05 compound treatment 0.143 0.18839 0.2787 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.3231 0.9091 3558913 ACon1_001561 OC(=O)C[C@](O)(Cc1ccc(O)cc1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O06 compound treatment 0.25 0.29539 0.437 0.313 0.4051 0.5815 0.0 0.036445 0.0727 0.63 0.8618 3559222 ACon1_001562 COc1c(O)cc(cc1O)c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]4O[C@@H](C)[C@H](OC(=O)C)[C@@H](O)[C@H]4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O07 compound treatment -0.261 -0.21561 -0.319 0.235 0.3271 0.4695 0.0 0.036445 0.0727 0.1289 0.2252 3557351 ACon1_001563 C[C@@H](OC(=O)C)[C@@H]1[C@]23O[C@@]3([C@H](O)c4c(O)c(ccc4C2=O)c5ccc6C(=O)[C@@]78O[C@@]8([C@H](O)c6c5O)C(=O)C[C@](C)(O)[C@@H]7[C@@H](C)OC(=O)C)C(=O)C[C@]1(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O08 compound treatment 0.231 0.27639 0.4089 -0.043 0.049104 0.0705 0.125 0.16145 0.3219 0.4626 0.8809 3559212 ACon1_001564 CC(C)C(C)(O)C(=O)OCC1=CCN2CCC(O)C21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O09 compound treatment 0.125 0.17039 0.2521 0.222 0.3141 0.4509 0.167 0.20345 0.4056 0.6401 0.9745 3615151 ACon1_001565 C[C@@H]1C2[C@H](CC3[C@@H]4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)O[C@@]91CC[C@@](C)(CO[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)O9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O10 compound treatment -0.2 -0.15461 -0.2288 -0.1 -0.0078959 -0.0113 -0.167 -0.13055 -0.2603 -0.2889 -0.8332 3557334 ACon1_001566 CC(C)(C=C)[C@]12C[C@@H]3N([C@@H]2Nc4ccccc41)C(=O)/C(=C/c5cnc[nH]5)/NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O11 mock treatment -0.462 -0.41661 -0.6164 -0.05 0.042104 0.0604 0.053 0.089445 0.1783 -0.218 -0.3383 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O12 mock treatment 0.036 0.081386 0.1204 0.211 0.3031 0.4351 0.0 0.036445 0.0727 0.3627 0.7932 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O13 compound treatment -0.36 -0.31461 -0.4655 -0.15 -0.057896 -0.0831 -0.176 -0.13955 -0.2783 -0.4774 -0.8701 3554512 ACon1_001567 CO[C@H]1/C=C/C=C(\C)/C[C@H](C)[C@H](O)[C@H](C)/C=C(\C)/C=C(\OC)/C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)C(=O)\C=C\[C@H](C)[C@H](O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O14 compound treatment -0.095 -0.049614 -0.0734 0.313 0.4051 0.5815 0.267 0.30345 0.605 0.6427 0.7629 3180421 ACon1_001568 COc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O15 compound treatment -0.524 -0.47861 -0.7081 -0.25 -0.1579 -0.2267 -0.125 -0.088555 -0.1766 -0.6416 -0.8396 3557322 ACon1_001569 CC/C=C/C=C/1\CO[C@@]2(CC[C@@H](CO)O2)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O16 compound treatment 0.05 0.095386 0.1411 0.176 0.2681 0.3849 0.071 0.10745 0.2142 0.4274 0.924 3557362 ACon1_001570 CC(=O)c1nc2ccccc2c(=O)[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O17 compound treatment 0.0 0.045386 0.0672 -0.111 -0.018896 -0.0271 0.143 0.17945 0.3578 0.2297 0.6292 3553815 ACon1_001571 CC[C@H]/1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)/C=C/[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)C(O)[C@@H](C)C(=O)[C@@](C)(O)C(O)[C@@H](C)C\C=C\C=C1)[C@H]2C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O18 compound treatment 1.174 1.2194 1.6655 0.588 0.6801 0.9763 0.313 0.34945 0.6968 1.9275 0.9391 3558879 ACon1_001572 CC(CO)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@H]2OC(=O)C(=C)[C@@H]21)/CO)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O19 compound treatment 0.12 0.16539 0.2447 0.235 0.3271 0.4695 0.063 0.099445 0.1983 0.5268 0.9318 3554106 ACon1_001573 CCC(C)(O)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]42[C@H]3[C@@]5(C)[C@H](O)C(=O)C=C(C)[C@@H]5C[C@H]4OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O20 compound treatment 0.24 0.28539 0.4222 -0.045 0.047104 0.0676 0.125 0.16145 0.3219 0.4687 0.8756 3559210 ACon1_001574 C[C@@]1(CO)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O21 compound treatment 0.36 0.40539 0.5998 0.294 0.3861 0.5542 0.158 0.19445 0.3877 0.8901 0.9846 3558433 ACon1_001575 CC1OC(OC2C(OC3OCC(O)C(O)C3O)C(OCCc4ccc(O)c(O)c4)OC(CO)C2OC(=O)/C=C/c5ccc(O)c(O)c5)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O22 compound treatment -0.2 -0.15461 -0.2288 -0.25 -0.1579 -0.2267 -0.118 -0.081555 -0.1626 -0.3568 -0.9891 3557365 ACon1_001576 CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]4C=C(C)C(O)[C@H](O)[C@@]42C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O23 compound treatment -0.308 -0.26261 -0.3886 0.1 0.1921 0.2758 -0.19 -0.15355 -0.3062 -0.2419 -0.4271 3558906 ACon1_001577 CCC(C)C(=O)OC/C=C(\C)/CC[C@H]1C(=C)C(O)CC2[C@@](C)(COC(=O)C)CC(O)C[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 O24 compound treatment -0.5 -0.45461 -0.6726 -0.105 -0.012896 -0.0185 -0.053 -0.016555 -0.033 -0.4181 -0.6206 3557395 ACon1_001578 CC1(CO)CC(O)CC2(C)C1CCC3=C2COC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P01 compound treatment -1.0 -0.95461 -1.4124 -0.6 -0.5079 -0.7291 -0.333 -0.29655 -0.5913 -1.5778 -0.9303 1000475 ACon1_001579 O=c1ccc2cc3ccoc3cc2o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P02 compound treatment -0.469 -0.42361 -0.6268 -0.048 0.044104 0.0633 0.0 0.036445 0.0727 -0.2834 -0.4468 3615161 ACon1_001580 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)[C@](C)(C5CC[C@]43C)C(=O)O)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P03 compound treatment 0.321 0.36639 0.5421 -0.05 0.042104 0.0604 -0.105 -0.068555 -0.1367 0.269 0.4783 3553075 ACon1_001581 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C[C@]12C)C(=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P04 compound treatment -0.038 0.0073863 0.0109 0.5 0.5921 0.8499 0.167 0.20345 0.4056 0.7312 0.7764 3615165 ACon1_001582 Cc1cc(O)c(C)c2Oc3c(C)c(O)c(O)c(C)c3OC(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P05 compound treatment -0.231 -0.18561 -0.2746 -0.19 -0.097896 -0.1405 0.167 0.20345 0.4056 -0.0055 -0.0108 3615168 ACon1_001583 Oc1cccc2C(=O)Nc3ccccc3-c4nc5ccccc5c(=O)n4-c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P06 compound treatment 0.375 0.42039 0.622 0.0 0.092104 0.1322 -0.111 -0.074555 -0.1487 0.3496 0.5354 3615170 ACon1_001584 CC1CC(OC=O)C2C(C)C(CCC2(C)C31CCC4(COC(=O)C4)O3)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P07 compound treatment 0.0 0.045386 0.0672 0.19 0.2821 0.4049 0.238 0.27445 0.5472 0.5885 0.8603 3615172 ACon1_001585 COC1CC(OC2C(C)OC(CC2OC)OC3C(C)OC(CC3OC)OC4C(C)OC(CC4OC)O[C@H]5CC[C@]6(C)C7CC(OC(=O)c8ccccc8)[C@]9(C)[C@@](O)(CC[C@]9(O)[C@]7(O)CC=C6C5)C(=O)C)OC(C)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P08 compound treatment -0.026 0.019386 0.0287 0.083 0.1751 0.2514 -0.042 -0.0055547 -0.0111 0.1553 0.6132 3615176 ACon1_001586 O[C@@H]1[C@@H](O)[C@H](Oc2c(O)c(c(O)cc2c3ccccc3)c4ccccc4)O[C@@H]([C@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P09 compound treatment -0.024 0.021386 0.0316 0.391 0.4831 0.6935 0.304 0.34045 0.6788 0.8106 0.8348 3615180 ACon1_001587 Cc1cc2C(=O)c3ccccc3C(=O)c2cc1O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P10 compound treatment -0.067 -0.021614 -0.032 0.031 0.1231 0.1767 0.2 0.23645 0.4714 0.3558 0.7052 3615183 ACon1_001588 CC(=O)[C@@]12C[C@@H](CC[C@@]2(C)CC[C@@H]1O)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P11 mock treatment -0.023 0.022386 0.0331 0.176 0.2681 0.3849 -0.034 0.0024453 0.0049 0.2441 0.632 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P12 mock treatment 0.098 0.14339 0.2121 0.161 0.2531 0.3633 0.174 0.21045 0.4196 0.5745 0.9669 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P13 compound treatment -0.731 -0.68561 -1.0144 -0.15 -0.057896 -0.0831 -0.111 -0.074555 -0.1487 -0.7195 -0.6995 3615185 ACon1_001589 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4OC(=O)[C@@]56CCC(C)(C)C[C@H]6C7=CCC8[C@@]9(C)C[C@H](O)[C@H](O[C@@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10O)C(=O)O)[C@@](C)(CO)C9[C@H](O)C[C@@]8(C)[C@]7(C)C[C@H]5O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P14 compound treatment -0.29 -0.24461 -0.3619 0.05 0.1421 0.204 -0.053 -0.016555 -0.033 -0.1102 -0.2645 3615189 ACon1_001590 COc1cc(nc(/C=N/O)c1S(=O)C)c2ccccn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P15 compound treatment -0.185 -0.13961 -0.2066 -0.227 -0.1349 -0.1936 -0.059 -0.022555 -0.045 -0.257 -0.8965 3557312 ACon1_001591 CC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC3CCC(O3)C(C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P16 compound treatment 0.63 0.67539 0.9993 0.286 0.3781 0.5428 0.19 0.22645 0.4515 1.151 0.9407 3615194 ACon1_001592 CC(C)(C=C)C12CC3N(C2Nc4ccccc41)C(=O)C(Cc5c[nH]cn5)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P17 compound treatment 0.226 0.27139 0.4015 0.238 0.3301 0.4739 -0.053 -0.016555 -0.033 0.4863 0.7819 3558732 ACon1_001593 O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P18 compound treatment 1.121 1.1664 1.6312 0.6 0.6921 0.9935 0.474 0.51045 1.0178 2.103 0.9717 3615196 ACon1_001594 COC(=O)C1(CO)C/2CCN(C\C2=C/C)Cc3c1[nH]c4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P19 compound treatment -0.548 -0.50261 -0.7436 0.091 0.1831 0.2628 -0.5 -0.46355 -0.9243 -0.8112 -0.6676 3615200 ACon1_001595 C/C(=C\CCC(C)(O)C=C)/C(=O)OC1C2OC2(C)C3C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)OC=CC13O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P20 compound treatment -0.333 -0.28761 -0.4255 0.414 0.5061 0.7265 -0.04 -0.0035547 -0.0071 0.1697 0.2015 2096349 ACon1_001596 COc1cc2CCN(C)C3(Cc4ccc5OCOc5c4C3=O)c2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P21 compound treatment -0.333 -0.28761 -0.4255 0.0 0.092104 0.1322 0.304 0.34045 0.6788 0.2226 0.2741 1054272 ACon1_001597 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O)cc3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P22 compound treatment 1.111 1.1564 1.6246 0.931 1.0231 1.4686 0.545 0.58145 1.1593 2.4552 0.9908 1874510 ACon1_001598 CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC61CCC(C)CN6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P23 compound treatment 0.6 0.64539 0.9549 0.179 0.2711 0.3892 0.185 0.22145 0.4415 1.0309 0.9191 3615206 ACon1_001599 CC1OC(O[C@H]2[C@@H](O)C[C@@]3(C)C(CC[C@]4(C)C3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@]54C)C(=O)OC7OC(C)C(OC8OCC(OC9OCC(O)C(OC%10OCC(O)C(O)C%10O)C9O)C(O)C8O)C(O)C7O)[C@]2(C)CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2294 P24 compound treatment -0.2 -0.15461 -0.2288 0.333 0.4251 0.6102 0.455 0.49145 0.9799 0.786 0.6679 1707947 ACon1_001600 CN1CCc2cc3OCOc3cc2C1C4OC(=O)c5c6OCOc6ccc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A01 compound treatment 0.947 0.99239 1.4683 0.737 0.8291 1.1901 0.688 0.72445 1.4445 2.3688 0.9958 3615211 ACon1_001601 COc1cc2CCN(C)C3Cc4ccc(O)c(O)c4-c(c1OC)c32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A02 compound treatment -0.684 -0.63861 -0.9449 -0.375 -0.2829 -0.4061 -0.235 -0.19855 -0.3959 -1.0085 -0.9152 3615213 ACon1_001602 CC1OC(Oc2cc(O)c(C3OC(C)C(O)C(O)C3O)c4oc(cc(=O)c24)c5ccc(O)cc5)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A03 compound treatment 0.05 0.095386 0.1411 0.235 0.3271 0.4695 0.313 0.34945 0.6968 0.7548 0.886 3484788 ACon1_001603 CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC=C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A04 compound treatment -0.474 -0.42861 -0.6342 -0.176 -0.083896 -0.1204 0.067 0.10345 0.2063 -0.3166 -0.4672 3615215 ACon1_001604 COc1cc(cc(OC)c1O)C(=O)OC[C@@]2(O)CO[C@H](OC3C(O)C(O)C(Oc4cc(OC)c(OC)c(OC)c4)OC3CO)[C@@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A05 compound treatment 0.227 0.27239 0.403 0.389 0.4811 0.6906 0.067 0.10345 0.2063 0.7505 0.9088 3557487 ACon1_001605 CC1(O)CC2(CC1CCC23)CC(=O)C4C(CO)(CCCC34C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A06 compound treatment -0.259 -0.21361 -0.3161 -0.235 -0.1429 -0.2051 -0.312 -0.27555 -0.5494 -0.6181 -0.9278 3615219 ACon1_001606 CCCCCC(=O)CC(O)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A07 compound treatment 0.304 0.34939 0.5169 0.056 0.1481 0.2126 0.2 0.23645 0.4714 0.6934 0.9483 3553900 ACon1_001607 CC1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H](O)[C@@H]3[C@@H]2OC(=O)C3=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A08 compound treatment 0.2 0.24539 0.3631 0.278 0.3701 0.5313 0.2 0.23645 0.4714 0.7885 0.9885 3615221 ACon1_001608 CC1(CCCC2(C)C1C(O)CC3(CC4(O)CC=C32)C(=O)C4=C)C(=O)OC5OC(CO)C(O)C(O)C5O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A09 compound treatment 0.053 0.098386 0.1456 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.1252 0.6082 3615223 ACon1_001609 C[C@@]1(O)C[C@@H](O)C[C@]2(C)CC[C@H](CC12)C(=C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A10 compound treatment -0.15 -0.10461 -0.1548 -0.15 -0.057896 -0.0831 -0.067 -0.030555 -0.0609 -0.1725 -0.9278 3615227 ACon1_001610 C[C@@]12CCC[C@@]3(C)C2[C@@H](C[C@@]4(CO4)[C@]3(O)CCc5ccoc5)OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A11 compound treatment -0.167 -0.12161 -0.1799 -0.2 -0.1079 -0.1549 -0.059 -0.022555 -0.045 -0.2193 -0.9074 1088391 ACon1_001611 CC1=CC(=O)c2c(O)cccc2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A12 compound treatment -0.194 -0.14861 -0.2199 -0.182 -0.089896 -0.129 -0.211 -0.17455 -0.348 -0.4024 -0.9327 3615231 ACon1_001612 COC(/C=C/C(OC(=O)C)C(C)OC(=O)C)C(O)C1CC=CC(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A13 mock treatment 0.238 0.28339 0.4193 0.0 0.092104 0.1322 0.188 0.22445 0.4475 0.5768 0.9194 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A14 mock treatment 0.167 0.21239 0.3142 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.3768 0.9458 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A15 compound treatment -0.105 -0.059614 -0.0882 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.1138 0.4714 3615235 ACon1_001613 OC1Cc2c(O)c3C(C(O)C(Oc3cc2OC1c4ccc(O)c(O)c4)c5ccc(O)c(O)c5)c6ccc(O)cc6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A16 compound treatment -0.6 -0.55461 -0.8206 -0.176 -0.083896 -0.1204 -0.067 -0.030555 -0.0609 -0.5785 -0.6956 3615238 ACon1_001614 CC(C)/C=C/C=C(\C)/CC/C=C(\C)/CCOc1c(O)cc2C(=O)NCc2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A17 compound treatment -0.05 -0.0046137 -0.0068 0.059 0.1511 0.2169 0.214 0.25045 0.4994 0.4096 0.7523 3615241 ACon1_001615 C[C@@H]1O[C@@H](OC(=O)c2c(C)coc2C)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A18 compound treatment -0.053 -0.0076137 -0.0113 0.063 0.1551 0.2226 0.067 0.10345 0.2063 0.2411 0.7939 3615246 ACon1_001616 C[C@@H]1O[C@@H](OC2C(O)C(O)C(OC3C(O)COC(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7C8CC(C)(C)CC[C@@]8(CC[C@]76C)C(=O)OC9OC(CO)C(O)C(O)C9O)C4(C)C)C3O)OC2C(=O)O)[C@H](O)[C@H](OC%10OC(CO)C(O)C(O)C%10O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A19 compound treatment 0.0 0.045386 0.0672 0.133 0.2251 0.3231 0.071 0.10745 0.2142 0.349 0.887 3615250 ACon1_001617 OC1CCC(=O)c2c(O)cccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A20 compound treatment -0.042 0.0033863 0.005 0.059 0.1511 0.2169 0.071 0.10745 0.2142 0.2518 0.8259 3559151 ACon1_001618 CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)COC8OC(CO)C(O)C(O)C8O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A21 compound treatment -0.8 -0.75461 -1.1165 -0.706 -0.6139 -0.8812 -0.533 -0.49655 -0.9901 -1.725 -0.9954 3615252 ACon1_001619 OC(=O)CCCCCCC/C=C\CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A22 compound treatment -0.105 -0.059614 -0.0882 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 0.016 0.1308 1018507 ACon1_001620 Oc1ccc(C=O)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A23 compound treatment -0.1 -0.054614 -0.0808 -0.056 0.036104 0.0518 -0.059 -0.022555 -0.045 -0.0427 -0.4028 3615257 ACon1_001621 CC(=O)OC(CCCCc1ccc(O)c(O)c1)CCc2ccc(O)c(O)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 A24 compound treatment 0.083 0.12839 0.19 0.222 0.3141 0.4509 0.056 0.092445 0.1843 0.4764 0.9112 3559182 ACon1_001622 COc1cc(cc(OC)c1O)C2OC[C@@H]3[C@H](OC[C@H]23)c4cc(OC)c(O)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B01 compound treatment -0.615 -0.56961 -0.8428 -0.421 -0.3289 -0.4721 -0.412 -0.37555 -0.7488 -1.1915 -0.9748 3615259 ACon1_001623 COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)[C@@H](OC3OC(CO)C(O)C(O)C3O)[C@H](C)O[C@H]2OCC4OC(Oc5c(oc6cc(O)cc(O)c6c5=O)c7ccc(O)cc7)C(O)C(O)C4O)cc(OC)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B02 compound treatment -0.333 -0.28761 -0.4255 0.048 0.1401 0.2011 -0.062 -0.025555 -0.051 -0.159 -0.3358 3615262 ACon1_001624 OCCCCCCCC=C(C(=O)O)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B03 compound treatment 0.05 0.095386 0.1411 0.235 0.3271 0.4695 0.2 0.23645 0.4714 0.6248 0.9185 3615264 ACon1_001625 COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)c5ccccc5)C6(C)C(O)(CCC64O)C(=O)C)C2)OC(C)C1OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B04 compound treatment 0.19 0.23539 0.3483 0.188 0.2801 0.4021 -0.071 -0.034555 -0.0689 0.3934 0.7335 3615266 ACon1_001626 CN1C(=O)c2ccccc2-n3c(nc4ccccc4c3=O)[C@]51O[C@H]5c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B05 compound treatment 0.0 0.045386 0.0672 -0.125 -0.032896 -0.0472 0.067 0.10345 0.2063 0.1306 0.5883 3615270 ACon1_001627 COc1c(Cc2ccccc2O)c(O)c(Cc3ccccc3O)c(O)c1C(=O)CCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B06 compound treatment 0.15 0.19539 0.2891 -0.2 -0.1079 -0.1549 0.0 0.036445 0.0727 0.1194 0.3556 3615272 ACon1_001628 CCC(C)CC(C)/C=C\C1OC2=C(C(O)C1O)C(=O)OC2(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B07 compound treatment -0.238 -0.19261 -0.285 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.0309 0.0822 3615275 ACon1_001629 CC(=CCCC(C)(O)C(O)Cc1cc(cc(CC=C(C)C)c1O)C(=O)O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B08 compound treatment 1.667 1.7124 1.9243 1.0 1.0921 1.5677 0.8 0.83645 1.6678 2.979 0.9962 3054974 ACon1_001630 COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B09 compound treatment -0.25 -0.20461 -0.3027 0.059 0.1511 0.2169 0.0 0.036445 0.0727 -0.0076 -0.02 3615278 ACon1_001631 CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(/C=C/C(C)(C)O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B10 compound treatment 0.048 0.093386 0.1382 0.0 0.092104 0.1322 0.118 0.15445 0.3079 0.3339 0.9211 3559815 ACon1_001632 COc1cc(ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3oc4cc(O)cc(O)c4c(=O)c3O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B11 compound treatment -0.208 -0.16261 -0.2406 0.0 0.092104 0.1322 -0.167 -0.13055 -0.2603 -0.2129 -0.5627 3559060 ACon1_001633 COc1cc2OC[C@@H]3Oc4c5C[C@H](Oc5ccc4C(=O)[C@]3(O)c2cc1OC)C(=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B12 compound treatment -0.882 -0.83661 -1.2378 -0.632 -0.5399 -0.775 -0.278 -0.24155 -0.4816 -1.4402 -0.9365 3076873 ACon1_001634 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c2ccc(O)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B13 mock treatment -0.158 -0.11261 -0.1666 -0.053 0.039104 0.0561 0.294 0.33045 0.6589 0.3166 0.4643 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B14 mock treatment 0.211 0.25639 0.3793 0.222 0.3141 0.4509 0.0 0.036445 0.0727 0.5213 0.878 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B15 compound treatment -0.19 -0.14461 -0.214 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 -0.103 -0.4499 3615283 ACon1_001635 COc1cc(oc(=O)c1C)C(C)C=C(C)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B16 compound treatment 0.6 0.64539 0.9549 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.9785 0.8979 3615285 ACon1_001636 OC(=O)c1cc(O)c(O)c(O)c1c2c(O)c(O)c3oc(=O)c4cc(O)c(O)c5oc(=O)c2c3c45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B17 compound treatment 0.048 0.093386 0.1382 0.111 0.2031 0.2915 -0.067 -0.030555 -0.0609 0.2129 0.6485 3615286 ACon1_001637 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(O)C(O)C6O)C(=O)O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B18 compound treatment -0.1 -0.054614 -0.0808 0.125 0.2171 0.3116 0.063 0.099445 0.1983 0.2478 0.6552 3615290 ACon1_001638 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c(oc3c2)c7ccc(O)c(O)c7)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B19 compound treatment -0.15 -0.10461 -0.1548 0.067 0.1591 0.2284 0.214 0.25045 0.4994 0.3308 0.5798 3615295 ACon1_001639 COc1cc2c(cc1O)C(=O)CC3C(C)(C)C(=O)CCC32C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B20 compound treatment 0.238 0.28339 0.4193 0.05 0.1421 0.204 0.0 0.036445 0.0727 0.4018 0.8515 3615297 ACon1_001640 CC1(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC3C(=CCC4[C@@](C)(CCC[C@]34C)C(=O)O)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B21 compound treatment 0.1 0.14539 0.2151 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.3345 0.9051 3615299 ACon1_001641 COC1(C)C(O)C(=O)C(=C(Oc2cc(C)cc(O)c2C)C1=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B22 compound treatment 0.217 0.26239 0.3882 0.15 0.2421 0.3475 0.063 0.099445 0.1983 0.5393 0.9673 3615301 ACon1_001642 COc1cc(/C=C/COC2OC(CO)C(O)C(O)C2O)cc3C(CO)C(Oc31)c4ccc(OC)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B23 compound treatment -0.6 -0.55461 -0.8206 -0.45 -0.3579 -0.5137 -0.235 -0.19855 -0.3959 -0.9989 -0.9551 3615306 ACon1_001643 COc1cc2oc(cc(=O)c2c(OC)c1OC)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 B24 compound treatment -0.312 -0.26661 -0.3945 -0.227 -0.1349 -0.1936 -0.158 -0.12155 -0.2424 -0.4795 -0.9554 3558267 ACon1_001644 C[C@@]12CC[C@@H](O)C(=C)C2C[C@@H](CC1)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C01 compound treatment -0.28 -0.23461 -0.3471 -0.208 -0.1159 -0.1664 0.059 0.095445 0.1903 -0.1866 -0.4345 3615308 ACon1_001645 COC(=O)[C@@H]1C[C@@]2(C=CC[N+]3([O-])CC[C@]45[C@H]23)C(C)[C@]51Nc6ccccc64 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C02 compound treatment 0.095 0.14039 0.2077 0.313 0.4051 0.5815 0.333 0.36945 0.7366 0.881 0.9165 3615312 ACon1_001646 OCC1OC(OCC2OC(OC(CCc3ccccc3)CC(=O)CCc4ccccc4)C(O)C(O)C2O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C03 compound treatment 0.238 0.28339 0.4193 0.125 0.2171 0.3116 0.125 0.16145 0.3219 0.6079 0.9906 3554647 ACon1_001647 COC(=O)C(=C)[C@]1(O[C@@]/23CC[C@@](C)(O)CC1=O)[C@H](C[C@@]3(C)OC(=O)\C2=C\C)OC(=O)C(=C)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C04 compound treatment -0.667 -0.62161 -0.9197 -0.059 0.033104 0.0475 -0.071 -0.034555 -0.0689 -0.5433 -0.5883 3615314 ACon1_001648 COc1cc(cc(OC)c1O)C(=O)OC[C@@]2(O)CO[C@H](OC3C(O)C(O)C(OC(C)/C=C/C4(O)C(C)CC(O)CC4(C)C)OC3CO)[C@@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C05 compound treatment -0.182 -0.13661 -0.2021 0.059 0.1511 0.2169 0.286 0.32245 0.6429 0.3797 0.5363 3553387 ACon1_001649 CC(=O)OC1CC2C(C=C1C)C(C(CC2(C)O)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C06 compound treatment -0.045 3.8632E-4 6.0E-4 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.2446 0.8173 3615318 ACon1_001650 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O)[C@@](C)(C5CC[C@]43C)C(=O)O)C2[C@H]1C)C(=O)OC6OC(COC7OC(CO)C(O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)C(O)C7O)C(O)C(O)C6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C07 compound treatment -0.333 -0.28761 -0.4255 0.118 0.2101 0.3016 0.063 0.099445 0.1983 0.0429 0.0769 3558295 ACon1_001651 CC(C)c1cc2CCC3C(C)(C)C[C@H](O)C[C@]3(C)c2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C08 compound treatment 0.296 0.34139 0.5051 0.15 0.2421 0.3475 -0.056 -0.019555 -0.039 0.4698 0.7646 3615325 ACon1_001652 CC1OC(OC2C(O)C(O)C(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6C7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)OC8OC(CO)C(O)C(O)C8O)C3(C)C)OC2C(=O)O)C(OC9OCC(O)C(O)C9O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C09 compound treatment 0.5 0.54539 0.8069 0.222 0.3141 0.4509 -0.048 -0.011555 -0.023 0.7129 0.771 3558212 ACon1_001653 C[C@@]1(O)CCC2[C@H](OC(=O)C2=C)[C@@H]3[C@H]1C[C@H](O)C3=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C10 compound treatment 0.0 0.045386 0.0672 0.316 0.4081 0.5858 0.056 0.092445 0.1843 0.4834 0.7825 3615328 ACon1_001654 CC1OC(OCC2OC(OCC3(C)C(O)CCC4(C)C3CCC5(C)C4CCC6C7=CC(C)(C)CCC7(CCC65C)C(=O)O)C(O)C(O)C2O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C11 mock treatment -0.269 -0.22361 -0.3308 0.211 0.3031 0.4351 0.091 0.12745 0.2541 0.2069 0.3432 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C12 mock treatment 0.148 0.19339 0.2861 -0.042 0.050104 0.0719 0.05 0.086445 0.1724 0.3062 0.8962 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C13 compound treatment -0.958 -0.91261 -1.3503 -0.056 0.036104 0.0518 -0.111 -0.074555 -0.1487 -0.8355 -0.6146 3553489 ACon1_001655 CC(C)[C@@H](NC(=O)C)C(=O)O[C@H]1CCC(C)(C)[C@@H]2CCC3=C(COC3=O)[C@@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C14 compound treatment -1.261 -1.2156 -1.7986 -0.613 -0.5209 -0.7477 -0.778 -0.74155 -1.4786 -2.3238 -0.9502 3615331 ACon1_001656 CCCCCCCCC/C=C/CCCCC(=O)C1C(=O)CCC(O)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C15 mock treatment 0.381 0.42639 0.6309 0.222 0.3141 0.4509 0.0 0.036445 0.0727 0.6665 0.8558 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C16 mock treatment -0.048 -0.0026137 -0.0039 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.2619 0.6687 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C17 compound treatment 0.19 0.23539 0.3483 0.25 0.3421 0.4911 0.2 0.23645 0.4714 0.7568 0.9897 3615336 ACon1_001657 OC(=O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C(OC(=O)/C=C/c3ccc(O)c(O)c3)C(OC(=O)/C=C/c4ccc(O)c(O)c4)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C18 compound treatment 1.273 1.3184 1.7256 0.059 0.1511 0.2169 0.214 0.25045 0.4994 1.4098 0.7791 3615339 ACon1_001658 CC(C)/C=C/C=C(\C)/CCC\C(=C\COc1c(O)cc2C(=O)NCc2c1O)\C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C19 compound treatment 0.409 0.45439 0.6723 0.188 0.2801 0.4021 0.2 0.23645 0.4714 0.8925 0.9762 3554116 ACon1_001659 CCC(C)[C@@H]1N(C)C(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C20 compound treatment -0.1 -0.054614 -0.0808 0.188 0.2801 0.4021 0.0 0.036445 0.0727 0.2274 0.5461 3615343 ACon1_001660 C[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H](CC2(C)C)C4=CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]4(C)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C21 compound treatment 0.333 0.37839 0.5598 0.526 0.6181 0.8873 0.0 0.036445 0.0727 0.8774 0.8344 3558893 ACon1_001661 Oc1ccc(CCNC(=O)/C=C/c2ccc(O)c(O)c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C22 compound treatment -0.455 -0.40961 -0.606 0.167 0.2591 0.3719 -0.059 -0.022555 -0.045 -0.1611 -0.2261 3559174 ACon1_001662 OC[C@H]1O[C@@H](Oc2cc(O)cc3OC(CC(=O)c23)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C23 compound treatment 0.043 0.088386 0.1308 0.211 0.3031 0.4351 0.167 0.20345 0.4056 0.5609 0.9209 3615348 ACon1_001663 OCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]3OC(=O)C(CN4CCCC4C(=O)O)[C@@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 C24 compound treatment -0.645 -0.59961 -0.8872 -0.35 -0.2579 -0.3702 -0.222 -0.18555 -0.37 -0.9395 -0.9121 3559220 ACon1_001664 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]1OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D01 compound treatment -1.12 -1.0746 -1.5899 -0.5 -0.4079 -0.5855 -0.444 -0.40755 -0.8126 -1.7252 -0.9181 3615352 ACon1_001665 C/C(=C\Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc3ccc(=O)oc13)/CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D02 compound treatment 0.185 0.23039 0.3409 -0.1 -0.0078959 -0.0113 0.278 0.31445 0.627 0.5522 0.7737 3615355 ACon1_001666 O[C@@H]1CC(=O)c2cccc(O)c2[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D03 compound treatment 0.8 0.84539 1.2508 1.273 1.3651 1.7335 0.55 0.58645 1.1693 2.3981 0.9842 3615359 ACon1_001667 OCCCCC/C=C\C/C=C\C(O)CC1CCC(CC(=O)O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D04 compound treatment 0.741 0.78639 1.1635 0.25 0.3421 0.4911 -0.4 -0.36355 -0.7249 0.5368 0.3686 3615363 ACon1_001668 COCC1OC(OC(C)(C)C2CCC3(C)C=C(CCC3O2)C4CCC5C4(C)CC(O)C6OC(CCC56C)C(C)(C)OC7OC(CO)C(O)C(O)C7NC(=O)C)C(NC(=O)C)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D05 compound treatment 0.275 0.32039 0.474 0.0 0.092104 0.1322 -0.19 -0.15355 -0.3062 0.1732 0.2989 3615365 ACon1_001669 Cc1cc(O)c2c(=O)c3c(cc(O)cc3oc2c1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D06 compound treatment 0.706 0.75139 1.1117 0.0 0.092104 0.1322 3.105 3.1414 3.1576 2.5412 0.7585 3615368 ACon1_001670 CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)CC(CCCCCCCCCC(C)C)OC1=O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D07 compound treatment -0.212 -0.16661 -0.2465 -0.182 -0.089896 -0.129 0.0 0.036445 0.0727 -0.1749 -0.6081 3615370 ACon1_001671 CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)COc2c3ccoc3cc4oc(=O)ccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D08 compound treatment 0.405 0.45039 0.6664 0.29 0.3821 0.5485 0.2 0.23645 0.4714 0.9736 0.99 3554551 ACon1_001672 COC(=O)[C@]1(C)CC[C@@H](OC(=O)C)[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3([C@H](OC(=O)C)C4=C)[C@H](CC12)OC(=O)[C@]5(C)O[C@@H]5C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D09 compound treatment 0.548 0.59339 0.8779 -0.036 0.056104 0.0805 0.538 0.57445 1.1454 1.2147 0.8404 3615375 ACon1_001673 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D10 compound treatment -1.979 -1.9336 -2.8609 -1.054 -0.9619 -1.3808 -0.619 -0.58255 -1.1616 -3.1195 -0.9223 3559785 ACon1_001674 COc1ccc(cc1)C2CC(=O)c3c(O)c(CC=C(C)C)c(O)cc3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D11 mock treatment 0.051 0.096386 0.1426 -0.146 -0.053896 -0.0774 0.0 0.036445 0.0727 0.0796 0.4479 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D12 mock treatment 0.366 0.41139 0.6087 0.0 0.092104 0.1322 0.095 0.13145 0.2621 0.5791 0.8569 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D13 compound treatment -0.4 -0.35461 -0.5247 -0.519 -0.4269 -0.6128 0.0 0.036445 0.0727 -0.6148 -0.759 3559167 ACon1_001675 COc1cc(/C=C/CO)cc2[C@@H](CO)[C@H](Oc21)c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D14 compound treatment -0.952 -0.90661 -1.3414 -0.467 -0.3749 -0.5381 -0.4 -0.36355 -0.7249 -1.5037 -0.93 3615378 ACon1_001676 CCCCCCc1cc(O)c(C)c(OC(=O)C)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D15 mock treatment 0.913 0.95839 1.418 0.056 0.1481 0.2126 0.4 0.43645 0.8702 1.4438 0.8608 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D16 mock treatment 0.364 0.40939 0.6057 0.176 0.2681 0.3849 0.333 0.36945 0.7366 0.9972 0.9696 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D17 compound treatment 0.524 0.56939 0.8424 0.222 0.3141 0.4509 0.143 0.17945 0.3578 0.9533 0.9343 3615380 ACon1_001677 COc1cc(oc(=O)c1C)C(C)CC(C)(O)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D18 compound treatment 0.591 0.63639 0.9416 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.9708 0.9005 3615382 ACon1_001678 COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C)[C@]2(O)CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D19 compound treatment 0.08 0.12539 0.1855 0.294 0.3861 0.5542 0.125 0.16145 0.3219 0.6129 0.9186 3559250 ACon1_001679 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](OC6OC(C(O)C(O)C6O)C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)OC7OC(CO)C(O)C(O)C7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D20 compound treatment -0.432 -0.38661 -0.572 0.185 0.2771 0.3978 0.12 0.15645 0.3119 0.0795 0.1041 3615386 ACon1_001680 COc1ccc(/C=C/c2cc(OC)cc(O)c2CC=C(C)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D21 compound treatment -0.121 -0.075614 -0.1119 0.1 0.1921 0.2758 -0.105 -0.068555 -0.1367 0.0157 0.0479 3615390 ACon1_001681 CC/C=C\CC/1C(=O)C=C\C1=C\CCCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D22 compound treatment 0.966 1.0114 1.4964 1.0 1.0921 1.5677 0.421 0.45745 0.9121 2.2956 0.9763 3615393 ACon1_001682 CC1C2C(O)C(=O)C3(C)C(CCC4/C(=C(\CCC=C(C)C)/C(=O)O)/C(CC43C)OC(=O)C)C2(C)CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D23 compound treatment 0.286 0.33139 0.4903 0.158 0.2501 0.359 0.05 0.086445 0.1724 0.5899 0.9338 3559227 ACon1_001683 COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(COC(=O)c4ccc(O)c(OC)c4)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 D24 compound treatment 1.233 1.2784 1.7019 1.095 1.1871 1.6299 1.15 1.1864 2.2072 3.1979 0.9905 3615396 ACon1_001684 CCN1C[C@]2(C)CC[C@H](O)[C@]3([C@@H]4C[C@H]5[C@H](O)[C@@H]4[C@](O)(C[C@@H]5OC)C6[C@@H](OC)C32)[C@@H]61 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E01 mock treatment 0.0 0.045386 0.0672 0.3 0.3921 0.5628 0.25 0.28645 0.5711 0.6935 0.8618 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E02 mock treatment -0.056 -0.010614 -0.0157 0.111 0.2031 0.2915 0.133 0.16945 0.3379 0.3543 0.7935 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E03 compound treatment -0.333 -0.28761 -0.4255 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.1274 -0.2822 3557617 ACon1_001685 CC1CC[C@H](OC(=O)c2ccoc2)[C@@]3(C)[C@H](C[C@@H]4C[C@]13OC4(C)C)OC(=O)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E04 compound treatment -0.55 -0.50461 -0.7466 -0.062 0.030104 0.0432 -0.133 -0.096555 -0.1925 -0.5173 -0.6698 3615401 ACon1_001686 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E05 compound treatment -0.211 -0.16561 -0.245 -0.118 -0.025896 -0.0372 -0.071 -0.034555 -0.0689 -0.2027 -0.788 3557658 ACon1_001687 COc1c(oc2cc(O)cc(O)c2c1=O)c3ccc(O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E06 compound treatment 0.105 0.15039 0.2225 0.125 0.2171 0.3116 0.067 0.10345 0.2063 0.4275 0.9828 3615406 ACon1_001688 CO[C@@H]1[C@@H](C)O[C@@H](OC2CC3C(=CC2(C)C=C)CCC4C(C)(C)C(CCC34C)O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E07 compound treatment -0.136 -0.090614 -0.1341 -0.067 0.025104 0.036 -0.067 -0.030555 -0.0609 -0.0918 -0.6053 3552666 ACon1_001689 C[C@@H]1C[C@H]2OCC3=CCC[C@@H]([C@@]23CO)[C@]1(CC(O)c4ccoc4)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E08 compound treatment -0.083 -0.037614 -0.0557 -0.118 -0.025896 -0.0372 0.071 0.10745 0.2142 0.0701 0.3123 3615410 ACon1_001690 COC1OC(O)C(O)C21CC[C@@]3(O2)[C@H](C)C[C@H]4OC(=O)[C@@]5(C)CCC[C@]3(C)C45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E09 mock treatment 0.095 0.14039 0.2077 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.3766 0.8715 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E10 mock treatment 0.0 0.045386 0.0672 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 0.0593 0.5607 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E11 compound treatment -0.211 -0.16561 -0.245 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.0493 0.1443 3615414 ACon1_001691 CC(C)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E12 compound treatment -0.458 -0.41261 -0.6105 -0.105 -0.012896 -0.0185 0.056 0.092445 0.1843 -0.2567 -0.4024 3615416 ACon1_001692 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)CC[C@@]31O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E13 compound treatment -0.45 -0.40461 -0.5986 -0.1 -0.0078959 -0.0113 -0.062 -0.025555 -0.051 -0.3816 -0.635 905 ACon1_001693 CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E14 compound treatment -0.056 -0.010614 -0.0157 0.0 0.092104 0.1322 -0.2 -0.16355 -0.3261 -0.121 -0.3436 3615420 ACon1_001694 CC1CCC2(C)C(CC(O)C(O)C2(O)CO)C1(C)CCc3ccoc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E15 compound treatment -0.316 -0.27061 -0.4004 -0.235 -0.1429 -0.2051 -0.067 -0.030555 -0.0609 -0.3848 -0.8475 3615422 ACon1_001695 OCC1OC(C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c3c(O)cc(O)c4c(=O)cc(oc34)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E16 compound treatment -0.684 -0.63861 -0.9449 -0.375 -0.2829 -0.4061 -0.2 -0.16355 -0.3261 -0.9683 -0.8974 3615425 ACon1_001696 CCCCCC[C@H](O)/C=C/CC1=C(O)CC[C@H](O)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E17 mock treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.2 0.23645 0.4714 0.4362 0.8336 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E18 mock treatment 0.053 0.098386 0.1456 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.1252 0.6082 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E19 compound treatment -0.19 -0.14461 -0.214 0.063 0.1551 0.2226 -0.133 -0.096555 -0.1925 -0.1061 -0.2917 3558102 ACon1_001697 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E20 compound treatment 0.087 0.13239 0.1959 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.3574 0.9991 3558556 ACon1_001698 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E21 compound treatment 0.0 0.045386 0.0672 0.158 0.2501 0.359 0.063 0.099445 0.1983 0.3605 0.8675 3615429 ACon1_001699 OC(CCc1ccc(O)c(O)c1)CC(=O)CCc2ccc(O)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E22 compound treatment -0.25 -0.20461 -0.3027 0.118 0.2101 0.3016 0.133 0.16945 0.3379 0.1944 0.3569 3559178 ACon1_001700 CC1(CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21)OC(=O)/C=C/c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E23 compound treatment 0.316 0.36139 0.5347 0.111 0.2031 0.2915 0.125 0.16145 0.3219 0.6629 0.9623 3615432 ACon1_001701 CC(=O)NC(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 E24 compound treatment -0.16 -0.11461 -0.1696 -0.053 0.039104 0.0561 0.053 0.089445 0.1783 0.0375 0.1484 3557371 ACon1_001702 COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O)c2)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F01 mock treatment 0.0 0.045386 0.0672 0.105 0.1971 0.2829 0.0 0.036445 0.0727 0.2441 0.8143 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F02 mock treatment 0.158 0.20339 0.3009 0.167 0.2591 0.3719 0.067 0.10345 0.2063 0.5076 0.9742 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F03 compound treatment 0.048 0.093386 0.1382 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.2445 0.9269 3615435 ACon1_001703 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC(O)[C@@]2(C)C3CC[C@@H]4[C@]5(C[C@@]35CC(O)[C@]12C)CC[C@H](O[C@@H]6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)C4(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F04 compound treatment 0.15 0.19539 0.2891 -0.176 -0.083896 -0.1204 0.133 0.16945 0.3379 0.2924 0.6348 3615438 ACon1_001704 CC1OC(OC2C(O)C(O)C(CO)OC2Oc3c(oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)c6ccc(O)c(O)c6)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F05 compound treatment -0.05 -0.0046137 -0.0068 0.056 0.1481 0.2126 -0.158 -0.12155 -0.2424 -0.0211 -0.0655 3615441 ACon1_001705 COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)c5ccccc5)C6(C)C(O)(CCC64O)C(C)OC(=O)C)C2)OC(C)C1OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F06 compound treatment -0.053 -0.0076137 -0.0113 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.2649 0.7298 3554104 ACon1_001706 CCC(C)(NC(=O)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)N)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F07 compound treatment 0.263 0.30839 0.4563 0.188 0.2801 0.4021 0.267 0.30345 0.605 0.8449 0.9849 3615443 ACon1_001707 COc1cc(O)c2c(=O)oc(/C=C/C(=O)O)cc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F08 compound treatment 0.048 0.093386 0.1382 0.105 0.1971 0.2829 0.133 0.16945 0.3379 0.4382 0.9488 3559796 ACon1_001708 CC(=O)OC1CCC2(C)C(CC[C@@H]3[C@@H]2CCC4(C)C(CCC34O)C5=CC(=O)OC5)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F09 mock treatment 0.35 0.39539 0.585 0.333 0.4251 0.6102 0.133 0.16945 0.3379 0.8851 0.9723 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F10 mock treatment -0.043 0.0023863 0.0035 0.0 0.092104 0.1322 -0.059 -0.022555 -0.045 0.0524 0.3751 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F11 compound treatment -0.571 -0.52561 -0.7777 -0.429 -0.3369 -0.4836 -0.176 -0.13955 -0.2783 -0.8888 -0.9287 3615449 ACon1_001709 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2(C)C3CC[C@@H]4[C@]5(C[C@@]35CC(O)[C@]12C)CC[C@H](OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C4(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F12 compound treatment -0.062 -0.016614 -0.0246 -0.136 -0.043896 -0.063 -0.053 -0.016555 -0.033 -0.0696 -0.9252 3557871 ACon1_001710 OC(=O)[C@]1(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](C1)OC(=O)/C=C/c4ccc(O)c(O)c4)OC(=O)/C=C/c5ccc(O)c(O)c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F13 compound treatment 0.0 0.045386 0.0672 -0.25 -0.1579 -0.2267 -0.053 -0.016555 -0.033 -0.1111 -0.4657 3553379 ACon1_001711 CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(=O)C)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)[C@H]23)c5cccnc5)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F14 compound treatment -0.368 -0.32261 -0.4773 -0.158 -0.065896 -0.0946 -0.2 -0.16355 -0.3261 -0.5185 -0.8851 3615454 ACon1_001712 CC1CCC2C(C)(C)CCCC2(C)C1(O)C/C=C(\CCOC(=O)C)/C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F15 compound treatment 0.429 0.47439 0.7019 0.176 0.2681 0.3849 0.133 0.16945 0.3379 0.8225 0.9466 3615457 ACon1_001713 CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F16 compound treatment 0.0 0.045386 0.0672 -0.176 -0.083896 -0.1204 0.071 0.10745 0.2142 0.0929 0.3648 3615460 ACon1_001714 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(Oc5ccc(O)cc5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F17 mock treatment 0.1 0.14539 0.2151 0.053 0.1451 0.2083 -0.353 -0.31655 -0.6312 -0.12 -0.1717 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F18 mock treatment -0.171 -0.12561 -0.1859 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.1088 0.3008 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F19 compound treatment 0.4 0.44539 0.659 0.313 0.4051 0.5815 0.2 0.23645 0.4714 0.9884 0.991 3559265 ACon1_001715 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C32)C)c4ccoc4)[C@@H]5OC[C@@]6(C)C5[C@]1(C)[C@H](C[C@H]6OC(=O)C)OC(=O)/C(=C/C)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F20 compound treatment 0.667 0.71239 1.054 0.556 0.6481 0.9303 0.333 0.36945 0.7366 1.571 0.9898 3615464 ACon1_001716 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H](Cl)[C@@](O)(COC(=O)c4ccccc4)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F21 compound treatment 0.048 0.093386 0.1382 -0.053 0.039104 0.0561 0.063 0.099445 0.1983 0.2267 0.9135 3615468 ACon1_001717 C[C@H](CC/C=C(\C)/C(=O)OC1OC(CO)C(O)C1O)[C@H]2CC(O)[C@@]3(C)C4CC[C@@H]5[C@]6(C[C@@]46CC(O)[C@]23C)CC[C@H](O[C@@H]7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C5(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F22 compound treatment 0.7 0.74539 1.1028 0.737 0.8291 1.1901 0.313 0.34945 0.6968 1.7261 0.9775 3615471 ACon1_001718 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1C=CC43OC(=O)C(=C4)C(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F23 compound treatment -1.364 -1.3186 -1.951 -1.19 -1.0979 -1.576 -0.833 -0.79655 -1.5883 -2.9533 -0.9948 3615473 ACon1_001719 CCCCCCCCC#CC#C/C=C/CCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 F24 compound treatment 0.0 0.045386 0.0672 0.136 0.2281 0.3274 0.158 0.19445 0.3877 0.4517 0.8823 3615477 ACon1_001720 COc1cc(nc(/C=N/O)c1SC)c2ccccn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G01 compound treatment -0.048 -0.0026137 -0.0039 0.0 0.092104 0.1322 -0.263 -0.22655 -0.4517 -0.1867 -0.3967 3615480 ACon1_001721 C/C=C/C#CC#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G02 compound treatment -0.545 -0.49961 -0.7392 -0.091 0.0011041 0.0016 -0.111 -0.074555 -0.1487 -0.5117 -0.6786 3615484 ACon1_001722 CC1OC(Oc2ccc(cc2)c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G03 mock treatment -0.087 -0.041614 -0.0616 0.059 0.1511 0.2169 -0.067 -0.030555 -0.0609 0.0545 0.2334 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G04 mock treatment 0.2 0.24539 0.3631 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.4096 0.9272 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G05 compound treatment 0.19 0.23539 0.3483 0.25 0.3421 0.4911 0.133 0.16945 0.3379 0.6797 0.9845 3552804 ACon1_001723 C[C@@H]1O[C@@H](Oc2ccc(cc2)c3coc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G06 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.3102 0.8406 3615487 ACon1_001724 OCC1OC(C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c3cc(O)c(O)c(O)c3)C1O)c4c(O)cc(O)c(C(=O)c5ccc(O)cc5)c4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G07 compound treatment -0.364 -0.31861 -0.4714 -0.062 0.030104 0.0432 -0.067 -0.030555 -0.0609 -0.2824 -0.5917 3557601 ACon1_001725 CO[C@@H]1[C@H]2OC(=O)[C@@]3(CCCC(C)(C)C23)c4c(O)c(O)c(cc14)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G08 compound treatment 0.095 0.14039 0.2077 0.188 0.2801 0.4021 0.0 0.036445 0.0727 0.394 0.8596 3615490 ACon1_001726 CC1(CO)CC[C@@]2(COC34C=CC5[C@@]6(C)CC[C@H](OC7OCC(O)C(O)C7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2O)C3C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G09 compound treatment 0.227 0.27239 0.403 0.85 0.9421 1.3523 0.4 0.43645 0.8702 1.5159 0.9144 3559858 ACon1_001727 CCCCC[C@H](O)[C@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G10 compound treatment -0.048 -0.0026137 -0.0039 0.167 0.2591 0.3719 0.118 0.15445 0.3079 0.3903 0.8083 3615494 ACon1_001728 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@H]2O)[C@H]4[C@@H]1[C@H](O)C[C@]4(C)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G11 compound treatment -0.304 -0.25861 -0.3826 -0.4 -0.3079 -0.442 -0.167 -0.13055 -0.2603 -0.6264 -0.9788 3557471 ACon1_001729 COC(=O)c1cccc2oc3cc(C)cc(O)c3c(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G12 compound treatment -0.172 -0.12661 -0.1873 0.0 0.092104 0.1322 0.05 0.086445 0.1724 0.0677 0.236 3615499 ACon1_001730 C[C@H]1CCc2cccnc2C(=O)OC[C@]3(C)O[C@@]45[C@H](OC(=O)C)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]5(COC(=O)C)[C@@H](OC(=O)c6ccccc6)[C@@H](O)[C@H](OC1=O)[C@]4(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G13 compound treatment -1.0 -0.95461 -1.4124 -0.368 -0.2759 -0.396 -0.316 -0.27955 -0.5574 -1.3659 -0.8705 3615503 ACon1_001731 CCCCCCCCCCCCCCCC(=O)CCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G14 compound treatment 0.1 0.14539 0.2151 0.368 0.4601 0.6605 0.0 0.036445 0.0727 0.5475 0.7839 3557525 ACon1_001732 CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c4ccc(O)c(O)c4)C(OC5OCC(O)C(O)C5O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G15 compound treatment 0.391 0.43639 0.6457 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.5682 0.8228 3615506 ACon1_001733 Cc1ccc(c(O)c1)C(O)(CO)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G16 compound treatment -0.35 -0.30461 -0.4507 -0.059 0.033104 0.0475 -0.143 -0.10655 -0.2125 -0.3554 -0.7101 3615508 ACon1_001734 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(O)c2)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G17 compound treatment 0.043 0.088386 0.1308 0.188 0.2801 0.4021 0.0 0.036445 0.0727 0.3496 0.8149 3615509 ACon1_001735 COc1cccc2C(=O)c3c(C(O)c12)c(SCC(NC(=O)C)C(=O)O)cc4C(O)C(C)CC(=O)c43 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G18 compound treatment -0.143 -0.097614 -0.1444 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.1733 0.4273 3615511 ACon1_001736 CCC(C)C(NC(=O)C(C)(C)NC(=O)C(C)(CC)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(=O)CCC(NC(=O)C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G19 mock treatment -0.095 -0.049614 -0.0734 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.1281 0.522 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G20 mock treatment 0.524 0.56939 0.8424 0.125 0.2171 0.3116 0.0 0.036445 0.0727 0.7083 0.7859 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G21 compound treatment 0.286 0.33139 0.4903 -0.421 -0.3289 -0.4721 -0.125 -0.088555 -0.1766 -0.0914 -0.13 2106469 ACon1_001737 COc1ccc2ccc(=O)oc2c1C(O)C(O)C(=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G22 compound treatment -0.048 -0.0026137 -0.0039 -0.056 0.036104 0.0518 -0.111 -0.074555 -0.1487 -0.0581 -0.3692 3615514 ACon1_001738 COC1=CC(=O)OC1C(O)C(O)C(OC(=O)C)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G23 compound treatment 0.458 0.50339 0.7448 -0.19 -0.097896 -0.1405 -0.105 -0.068555 -0.1367 0.27 0.3505 3615516 ACon1_001739 C[C@@H]1O[C@@H](Oc2ccc(cc2O)C3Oc4cc(O)cc(O)c4C(=O)C3O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 G24 compound treatment 0.643 0.68839 1.0185 0.476 0.5681 0.8155 0.474 0.51045 1.0178 1.6465 0.995 3559198 ACon1_001740 C[C@H]1[C@@]2(O)[C@H](CC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@@]32C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)O[C@@]91CCC(C)CO9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H01 compound treatment 0.2 0.24539 0.3631 0.043 0.1351 0.1939 0.235 0.27145 0.5412 0.6341 0.9325 3615520 ACon1_001741 CC(=O)OC[C@]1(C)[C@@H](CC[C@@]2(C)C3CCC4CC3(CC4(O)CO)CC[C@H]12)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H02 compound treatment -0.5 -0.45461 -0.6726 0.188 0.2801 0.4021 0.067 0.10345 0.2063 -0.0371 -0.0458 3615525 ACon1_001742 COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C)[C@]2(O)CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H03 mock treatment 0.304 0.34939 0.5169 0.222 0.3141 0.4509 0.2 0.23645 0.4714 0.831 0.9983 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H04 mock treatment 0.174 0.21939 0.3246 0.353 0.4451 0.6389 0.214 0.25045 0.4994 0.8446 0.9669 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H05 compound treatment 0.217 0.26239 0.3882 0.053 0.1451 0.2083 0.214 0.25045 0.4994 0.6327 0.9501 3615530 ACon1_001743 COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc5c(=O)oc1c2c53 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H06 compound treatment 0.174 0.21939 0.3246 0.176 0.2681 0.3849 0.2 0.23645 0.4714 0.6818 0.9885 3552916 ACon1_001744 C[C@H](/C=C/C=C(\C)/C(=O)N[C@H]1[C@@H](C)[C@@H](C)OC1=O)[C@H]2CC[C@@]3(C)[C@@H]4CCC5[C@]6(C[C@@]46CC[C@]23C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@H](CO[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H](O)[C@H]9O[C@@H]%11O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%11O)C5(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H07 compound treatment 0.12 0.16539 0.2447 0.118 0.2101 0.3016 -0.062 -0.025555 -0.051 0.286 0.7301 2060370 ACon1_001745 COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5c(OC)cc4c3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H08 compound treatment 0.306 0.35139 0.5199 -0.296 -0.2039 -0.2927 -0.25 -0.21355 -0.4258 -0.1147 -0.1564 3559797 ACon1_001746 CO[C@H]1C[C@H](OC2CCC3(C)[C@@H](CCC4C3CCC5(C)C(CC(OC(=O)C)C45O)C6=CC(=O)OC6)C2)O[C@@H](C)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H09 compound treatment -0.909 -0.86361 -1.2778 -0.053 0.039104 0.0561 -0.263 -0.22655 -0.4517 -0.9661 -0.7123 3615536 ACon1_001747 CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5[C@@H]6CC(C)(C)C[C@@H](O)[C@]6(C)CC[C@]54C)[C@@]2(C)CO)C(OC7OC(C(O)C(O)C7OC8OCC(O)C(O)C8O)C(=O)O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H10 compound treatment 0.219 0.26439 0.3912 0.19 0.2821 0.4049 0.2 0.23645 0.4714 0.7318 0.9966 3559799 ACon1_001748 C[C@@H]1O[C@@H](OC2CCC3(C)[C@@H](CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C2)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H11 compound treatment -0.2 -0.15461 -0.2288 -0.05 0.042104 0.0604 -0.105 -0.068555 -0.1367 -0.1761 -0.6444 3055308 ACon1_001749 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)C[C@@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H12 compound treatment 0.0 0.045386 0.0672 -0.048 0.044104 0.0633 0.05 0.086445 0.1724 0.1748 0.8942 3615541 ACon1_001750 CCCC1=CC(=O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H13 compound treatment 0.0 0.045386 0.0672 -0.167 -0.074896 -0.1075 -0.176 -0.13955 -0.2783 -0.184 -0.6016 3558466 ACon1_001751 O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H14 compound treatment 0.28 0.32539 0.4814 0.353 0.4451 0.6389 0.267 0.30345 0.605 0.9962 0.9931 3615544 ACon1_001752 C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@]41CCC5(COC(O)C5)O4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H15 compound treatment -0.227 -0.18161 -0.2687 0.188 0.2801 0.4021 0.0 0.036445 0.0727 0.119 0.2432 3615548 ACon1_001753 COc1ccc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)c3cc(C)oc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H16 compound treatment -0.522 -0.47661 -0.7052 0.063 0.1551 0.2226 0.067 0.10345 0.2063 -0.1595 -0.2078 3615551 ACon1_001754 COc1cc2C[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)C)c4cc5OCOc5cc4-c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H17 compound treatment 0.16 0.20539 0.3039 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.3755 0.9515 3615554 ACon1_001755 CC1OC(OCC2OC(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CCC6=C5CC[C@]7(CCC(C)(C)CC67)C(=O)OC8OC(CO)C(O)C(O)C8O)C3(C)C)C(O)C(O)C2O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H18 compound treatment -0.348 -0.30261 -0.4477 0.118 0.2101 0.3016 0.188 0.22445 0.4475 0.174 0.2481 3615558 ACon1_001756 C[C@@H]1O[C@H]2Oc3c(oc4cc(O)c(c(O)c4c3=O)-c5cc(/C=C/C(=O)OC[C@H]6O[C@@H](O[C@H]([C@H]1O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]6O)ccc5O)c7ccc(O)c(O)c7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H19 mock treatment 0.32 0.36539 0.5406 -0.222 -0.1299 -0.1865 -0.059 -0.022555 -0.045 0.1785 0.3112 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H20 mock treatment 0.111 0.15639 0.2314 0.143 0.2351 0.3375 0.118 0.15445 0.3079 0.5062 0.9885 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H21 compound treatment -0.097 -0.051614 -0.0764 -0.105 -0.012896 -0.0185 -0.111 -0.074555 -0.1487 -0.1406 -0.8362 3615562 ACon1_001757 CC1CCC2C(C)(C=O)C(O)CCC2(C)C1CC/C(=C\C(=O)O)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H22 compound treatment 0.241 0.28639 0.4237 0.1 0.1921 0.2758 0.222 0.25845 0.5153 0.7014 0.9716 3558771 ACon1_001758 CC1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1C)C(=O)OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H23 compound treatment 0.034 0.079386 0.1175 0.1 0.1921 0.2758 0.278 0.31445 0.627 0.589 0.8476 3615567 ACon1_001759 COc1ccc2c3[C@H](OCC=C(C)C)[C@]4(O)N([C@H]5CC(C)(C)OO[C@H](C=C(C)C)n(c53)c2c1)C(=O)[C@@H]6CCCN6C4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 H24 compound treatment -0.176 -0.13061 -0.1932 0.15 0.2421 0.3475 0.25 0.28645 0.5711 0.4188 0.6018 1055133 ACon1_001760 COc1ccc2C(OC(=O)c2c1OC)C3N(C)CCc4cc5OCOc5c(OC)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I01 compound treatment 0.6 0.64539 0.9549 0.7 0.7921 1.137 0.5 0.53645 1.0696 1.8253 0.9975 3615574 ACon1_001761 CNC1CCC23CC34CCC5(C)C(C(C)N(C)C(=O)C)C(O)CC5(C)C4CCC2C1=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I02 compound treatment -0.222 -0.17661 -0.2613 0.118 0.2101 0.3016 0.067 0.10345 0.2063 0.1423 0.3169 3615576 ACon1_001762 C[C@@H]1O[C@@H](OC(=O)[C@@]23CCC(C)(C)CC3C4=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H](O[C@@H]8OC[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O[C@@H]%10OC[C@@H](O)[C@@H](O)[C@@H]%10O)[C@@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I03 compound treatment -0.632 -0.58661 -0.8679 -0.187 -0.094896 -0.1362 -0.187 -0.15055 -0.3002 -0.7531 -0.8111 3555361 ACon1_001763 COCC1C(=O)O[C@H]2C[C@@]3(C)OC(=O)/C(=C/C)/[C@]43CC[C@@](C)(O)CC(=O)[C@]12O4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I04 compound treatment -0.263 -0.21761 -0.322 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.0676 -0.1901 3615580 ACon1_001764 CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1O)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I05 mock treatment 0.2 0.24539 0.3631 0.176 0.2681 0.3849 0.118 0.15445 0.3079 0.6096 0.9958 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I06 mock treatment 0.087 0.13239 0.1959 0.063 0.1551 0.2226 0.188 0.22445 0.4475 0.5 0.9314 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I07 compound treatment -0.524 -0.47861 -0.7081 -0.125 -0.032896 -0.0472 -0.133 -0.096555 -0.1925 -0.5473 -0.7442 3615585 ACon1_001765 O[C@@H]1[C@@H](COC(=O)/C=C/c2ccc(O)cc2)O[C@@H](Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H]1OC(=O)/C=C/c6ccc(O)cc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I08 compound treatment -0.042 0.0033863 0.005 -0.176 -0.083896 -0.1204 -0.067 -0.030555 -0.0609 -0.1018 -0.7538 3615588 ACon1_001766 C[C@H]1[C@H](O)C=CC2=CC(=O)[C@@](O)(C[C@]12C)C(=C)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I09 compound treatment -0.455 -0.40961 -0.606 -0.263 -0.1709 -0.2453 -0.25 -0.21355 -0.4258 -0.7374 -0.9451 3554244 ACon1_001767 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I10 compound treatment 0.1 0.14539 0.2151 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.2889 0.9288 3615592 ACon1_001768 C[C@H]1CCc2ccncc2C(=O)OC[C@]3(C)O[C@@]45[C@H](OC(=O)C)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]5(COC(=O)C)[C@@H](OC(=O)C)[C@@H](O)[C@H](O)[C@]4(C)OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I11 compound treatment -0.158 -0.11261 -0.1666 -0.056 0.036104 0.0518 0.059 0.095445 0.1903 0.0436 0.1689 3555007 ACon1_001769 COc1cc(OC)c2c(O)c3C(=O)CC(C)(O)Oc3cc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I12 compound treatment 0.154 0.19939 0.295 -0.158 -0.065896 -0.0946 0.263 0.29945 0.5971 0.4604 0.6845 3615597 ACon1_001770 COC1OC(=O)C(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43CO4)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I13 compound treatment -0.474 -0.42861 -0.6342 0.0 0.092104 0.1322 -0.125 -0.088555 -0.1766 -0.3917 -0.5834 3615600 ACon1_001771 COc1ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I14 compound treatment -0.167 -0.12161 -0.1799 0.176 0.2681 0.3849 0.067 0.10345 0.2063 0.2374 0.5027 3615602 ACon1_001772 COc1cc(O)c-2c(CCc3cc(O)c(OC)cc32)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I15 compound treatment -0.316 -0.27061 -0.4004 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 -0.1842 -0.4338 3615604 ACon1_001773 O[C@@H]1[C@@H](Oc2c([C@H]3C[C@@H](Oc4cc(O)ccc34)c5ccc(O)c(O)c5)c(O)cc(O)c2C1=O)c6ccc(O)c(O)c6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I16 compound treatment -0.053 -0.0076137 -0.0113 -0.062 0.030104 0.0432 0.071 0.10745 0.2142 0.1421 0.6495 3615608 ACon1_001774 CC1(C)C2CC[C@]3(C[C@H]4CC[C@H]3[C@@]52CC[C@@]1(O)OC5)CC4(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I17 compound treatment 0.05 0.095386 0.1411 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.2976 0.8731 3615612 ACon1_001775 OC[C@H]1O[C@@H](Oc2ccc(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I18 compound treatment -0.208 -0.16261 -0.2406 0.118 0.2101 0.3016 0.125 0.16145 0.3219 0.2211 0.44 3558031 ACon1_001776 COc1ccc(/C=C/C(=O)OC2C(C)OC(OC3C4OC4(CO)C5C3C=COC5OC6OC(CO)C(O)C(O)C6O)C(O)C2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I19 compound treatment 0.708 0.75339 1.1147 0.235 0.3271 0.4695 0.267 0.30345 0.605 1.264 0.9346 3554120 ACon1_001777 CCC(C)[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I20 compound treatment -0.32 -0.27461 -0.4063 -0.167 -0.074896 -0.1075 -0.071 -0.034555 -0.0689 -0.3364 -0.7899 3559162 ACon1_001778 Oc1ccc(cc1)[C@H]2[C@H]([C@@H]3[C@H](c4ccc(O)cc4)c5ccc(O)cc5OC3=O)C(=O)Oc6cc(O)ccc26 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I21 mock treatment -0.333 -0.28761 -0.4255 -0.111 -0.018896 -0.0271 -0.125 -0.088555 -0.1766 -0.3633 -0.7872 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I22 mock treatment -0.2 -0.15461 -0.2288 0.0 0.092104 0.1322 -0.267 -0.23055 -0.4597 -0.3212 -0.6057 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I23 compound treatment 0.35 0.39539 0.585 0.263 0.3551 0.5097 0.059 0.095445 0.1903 0.7419 0.9287 3615618 ACon1_001779 COc1cc(CCC(=O)O)oc(=O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 I24 compound treatment 0.519 0.56439 0.835 0.556 0.6481 0.9303 0.722 0.75845 1.5123 1.8923 0.9645 3615620 ACon1_001780 CC(C)C(=C)CCC(C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(=O)C)[C@]12C)[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)C4CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J01 compound treatment -1.2 -1.1546 -1.7083 -0.25 -0.1579 -0.2267 -0.158 -0.12155 -0.2424 -1.2571 -0.7224 3615624 ACon1_001781 CC(=CCc1c(O)ccc2cc(O)c(=O)oc12)COC3OC(CO)C(O)C(O)C3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J02 compound treatment -0.053 -0.0076137 -0.0113 0.158 0.2501 0.359 0.063 0.099445 0.1983 0.3153 0.7684 3615625 ACon1_001782 CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CCC7(CCC65C)C(=O)OC8OC(CO)C(OC9OCC(OC%10OCC(O)C(O)C%10O)C(O)C9O)C(O)C8O)C3(C)C)OC(C2O)C(=O)O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J03 compound treatment -0.381 -0.33561 -0.4966 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 -0.3215 -0.5859 3615627 ACon1_001783 CC1(CO)CC(O)[C@@]2(CCC34CC4(C=CC5[C@@]6(C)C[C@@H](O)[C@H](O)C(CO)(CO)C6CC[C@]53C)C2C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J04 compound treatment 0.1 0.14539 0.2151 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.2914 0.9279 3558573 ACon1_001784 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CCC(C)(C)CC5C6=CCC7[C@@]8(C)CC[C@H](O)C(C)(C)C8CC[C@@]7(C)[C@]6(C)CC4)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J05 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.235 -0.19855 -0.3959 -0.1135 -0.2684 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J06 mock treatment 0.065 0.11039 0.1633 0.222 0.3141 0.4509 -0.067 -0.030555 -0.0609 0.3194 0.6608 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J07 compound treatment 0.1 0.14539 0.2151 -0.059 0.033104 0.0475 0.133 0.16945 0.3379 0.3467 0.8596 3615632 ACon1_001785 COc1cc(O)cc(C)c1C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(OC)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J08 compound treatment 0.0 0.045386 0.0672 0.111 0.2031 0.2915 0.125 0.16145 0.3219 0.3929 0.8941 3559809 ACon1_001786 CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC2CCC3(C)C(CC[C@@H]4[C@@H]3CCC5(C)C(C(O)CC45O)C6=CC(=O)OC6)C2)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J09 compound treatment -0.381 -0.33561 -0.4966 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 -0.3215 -0.5859 3557709 ACon1_001787 COc1cc(cc(OC)c1O)C2C(COC3OC(CO)C(O)C(O)C3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J10 compound treatment -0.095 -0.049614 -0.0734 0.105 0.1971 0.2829 0.0 0.036445 0.0727 0.1629 0.5409 3559803 ACon1_001788 CC12CC[C@H]3C(CCC4(O)CC(O)CCC34O)C2(O)CCC1C5=CC(=O)OC5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J11 compound treatment -0.318 -0.27261 -0.4033 -0.095 -0.0028959 -0.0042 0.059 0.095445 0.1903 -0.1254 -0.2812 3559166 ACon1_001789 COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5ccc4c3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J12 compound treatment 0.2 0.24539 0.3631 0.0 0.092104 0.1322 0.222 0.25845 0.5153 0.5835 0.9059 3615637 ACon1_001790 O[C@@H]1CO[C@@H](OC(CCc2ccc(O)cc2)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J13 compound treatment 0.591 0.63639 0.9416 0.476 0.5681 0.8155 0.474 0.51045 1.0178 1.6021 0.996 3557350 ACon1_001791 C[C@@H]1CC(=O)c2c(C1)ccc3C(=O)c4c(O)cccc4C(=O)c32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J14 compound treatment -0.35 -0.30461 -0.4507 -0.263 -0.1709 -0.2453 -0.133 -0.096555 -0.1925 -0.513 -0.936 3615642 ACon1_001792 CC1(CCCC2(C)C3CCC(=C)C(C=C)C3CCC12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J15 compound treatment 0.143 0.18839 0.2787 0.111 0.2031 0.2915 0.188 0.22445 0.4475 0.5876 0.9754 3615644 ACon1_001793 Cc1cc2c(CO)cc(SCC(O)C(=O)O)cc2o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J16 compound treatment 0.048 0.093386 0.1382 0.235 0.3271 0.4695 0.133 0.16945 0.3379 0.5459 0.9179 3615646 ACon1_001794 OCC1OC(Oc2c(O)cccc2COC(=O)C3(O)C=CCCC3=O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J17 compound treatment 0.227 0.27239 0.403 0.105 0.1971 0.2829 1.294 1.3304 2.3263 1.7391 0.7314 3615649 ACon1_001795 OC(CNC(=O)/C=C/c1ccc(O)cc1)c2ccc(O)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J18 compound treatment 0.143 0.18839 0.2787 0.118 0.2101 0.3016 -0.067 -0.030555 -0.0609 0.2999 0.7223 3615653 ACon1_001796 C[C@@H]1O[C@H]2Oc3c(oc4cc(O)c(c(O)c4c3=O)-c5cc(/C=C/C(=O)OC[C@H]6O[C@@H](O[C@H]([C@H]1O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]6O)ccc5O)c7ccc(O)cc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J19 compound treatment 0.6 0.64539 0.9549 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.9785 0.8979 3615657 ACon1_001797 COCC1OC(OC(C)(C)C(O)CCC2(C)C/C(=C/3\CCC4C3(C)CC(O)C5OC(CCC45C)C(C)(C)OC6OC(COC)C(O)C(O)C6NC(=O)C)/CCC2O)C(NC(=O)C)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J20 compound treatment 0.045 0.090386 0.1337 -0.111 -0.018896 -0.0271 -0.062 -0.025555 -0.051 0.0321 0.2206 3615662 ACon1_001798 CC1OC(Oc2cc(O)c3c(=O)cc(oc3c2C4OC(CO)C(O)C(O)C4O)c5ccc(O)cc5)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J21 mock treatment 0.381 0.42639 0.6309 0.053 0.1451 0.2083 0.067 0.10345 0.2063 0.6036 0.8676 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J22 mock treatment 0.143 0.18839 0.2787 0.2 0.2921 0.4193 0.063 0.099445 0.1983 0.5175 0.9563 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J23 compound treatment -0.913 -0.86761 -1.2837 -0.6 -0.5079 -0.7291 -0.529 -0.49255 -0.9821 -1.7291 -0.9752 3615664 ACon1_001799 CC(C)CC1NC(=O)C(CC(C)C)N(O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 J24 compound treatment -0.128 -0.082614 -0.1222 0.136 0.2281 0.3274 0.333 0.36945 0.7366 0.5438 0.6669 3615667 ACon1_001800 COc1ccc2nccc(C(O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K01 compound treatment -0.091 -0.045614 -0.0675 0.52 0.6121 0.8786 0.222 0.25845 0.5153 0.7658 0.7502 3615669 ACon1_001801 CCN1CC2(COC)CCC(O)C3(C4CC5C(O)C4C(O)(CC5OC)C6C(OC)C32)C61 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K02 compound treatment -0.35 -0.30461 -0.4507 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.1419 -0.2986 3615671 ACon1_001802 CC1=CCC(CC1)C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K03 compound treatment 0.13 0.17539 0.2595 -0.278 -0.1859 -0.2668 0.125 0.16145 0.3219 0.1816 0.369 3558951 ACon1_001803 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K04 compound treatment -0.19 -0.14461 -0.214 -0.059 0.033104 0.0475 0.133 0.16945 0.3379 0.099 0.2457 3615676 ACon1_001804 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(CC=C)cc3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K05 compound treatment -0.227 -0.18161 -0.2687 0.063 0.1551 0.2226 0.133 0.16945 0.3379 0.1685 0.3468 3555002 ACon1_001805 COc1cc(oc(=O)c1)[C@H](Cc2ccccc2)NC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K06 compound treatment 0.429 0.47439 0.7019 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.6006 0.808 3615680 ACon1_001806 C/C(=C/CCC(CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC6OC(CO)C(O)C(O)C6O)C4(C)C)/COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K07 mock treatment -0.045 3.8632E-4 6.0E-4 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.3206 0.7986 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K08 mock treatment 0.15 0.19539 0.2891 0.125 0.2171 0.3116 0.133 0.16945 0.3379 0.5419 0.998 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K09 compound treatment 0.0 0.045386 0.0672 0.222 0.3141 0.4509 0.063 0.099445 0.1983 0.4136 0.8319 3553885 ACon1_001807 CC1(CC(=O)O)CCC2(O1)C(=CCC3C(C)(C)C(O)CCC32C)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K10 compound treatment 0.095 0.14039 0.2077 0.2 0.2921 0.4193 0.211 0.24745 0.4934 0.6469 0.9513 3615685 ACon1_001808 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@@H](C[C@]3(C)OC(=O)C)OC(=O)/C=C\c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K11 compound treatment -0.28 -0.23461 -0.3471 -0.048 0.044104 0.0633 -0.111 -0.074555 -0.1487 -0.2497 -0.6521 3558491 ACon1_001809 COc1cc(ccc1O)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K12 compound treatment -0.517 -0.47161 -0.6978 -0.095 -0.0028959 -0.0042 -0.158 -0.12155 -0.2424 -0.5452 -0.7381 3615689 ACon1_001810 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@@H](C[C@]3(C)O)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K13 compound treatment -0.409 -0.36361 -0.538 -0.16 -0.067896 -0.0975 -0.167 -0.13055 -0.2603 -0.5172 -0.854 3557476 ACon1_001811 OCC1OC(C(O)C(O)C1O)c2c(O)c(C3OCC(O)C(O)C3O)c4oc(cc(=O)c4c2O)c5ccc(O)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K14 compound treatment -0.05 -0.0046137 -0.0068 0.158 0.2501 0.359 -0.059 -0.022555 -0.045 0.1774 0.4901 3615693 ACon1_001812 OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K15 mock treatment 0.091 0.13639 0.2018 0.118 0.2101 0.3016 0.188 0.22445 0.4475 0.549 0.9529 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K16 mock treatment 0.227 0.27239 0.403 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.3999 0.8629 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K17 compound treatment -0.045 3.8632E-4 6.0E-4 0.25 0.3421 0.4911 0.125 0.16145 0.3219 0.4697 0.7999 3615697 ACon1_001813 CC(=CCc1cc(CC(N)C(=O)O)ccc1O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K18 compound treatment -0.333 -0.28761 -0.4255 0.118 0.2101 0.3016 -0.067 -0.030555 -0.0609 -0.1067 -0.2033 3615699 ACon1_001814 Cc1cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c(O)c1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K19 compound treatment 0.091 0.13639 0.2018 0.118 0.2101 0.3016 0.067 0.10345 0.2063 0.4097 0.9816 1012497 ACon1_001815 NC(Cc1c[nH]c2ccccc12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K20 compound treatment -0.15 -0.10461 -0.1548 0.125 0.2171 0.3116 -0.133 -0.096555 -0.1925 -0.0206 -0.0518 3558198 ACon1_001816 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K21 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.301 0.8492 3615703 ACon1_001817 COC(CCc1ccc(O)c(O)c1)CC(=O)CCc2ccc(O)c(O)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K22 compound treatment 0.13 0.17539 0.2595 0.0 0.092104 0.1322 0.15 0.18645 0.3718 0.4408 0.9334 3615705 ACon1_001818 C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K23 mock treatment -0.2 -0.15461 -0.2288 0.048 0.1401 0.2011 0.056 0.092445 0.1843 0.0905 0.2541 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 K24 mock treatment -0.281 -0.23561 -0.3486 0.05 0.1421 0.204 -0.158 -0.12155 -0.2424 -0.2234 -0.4743 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L01 compound treatment -0.44 -0.39461 -0.5839 -0.211 -0.1189 -0.1707 0.063 0.099445 0.1983 -0.3211 -0.502 3557532 ACon1_001819 C[C@@H](O)/C=C/[C@@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L02 compound treatment -0.042 0.0033863 0.005 0.118 0.2101 0.3016 0.067 0.10345 0.2063 0.2961 0.8103 3615710 ACon1_001820 COc1c(O)c2c(=O)c(O)c(oc2cc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4ccc(O)c(O)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L03 compound treatment -0.348 -0.30261 -0.4477 -0.5 -0.4079 -0.5855 -0.187 -0.15055 -0.3002 -0.7699 -0.9673 3615714 ACon1_001821 COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1Cc3ccccc3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L04 compound treatment -0.167 -0.12161 -0.1799 -0.062 0.030104 0.0432 0.067 0.10345 0.2063 0.0401 0.1449 3615716 ACon1_001822 C[C@@]1([C@H](O)CC[C@]2(C)C3CCC(=C)[C@H](C=C)[C@@H]3CC[C@@]12O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L05 compound treatment 0.184 0.22939 0.3394 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.2371 0.6421 3615720 ACon1_001823 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C=C3CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L06 compound treatment 0.333 0.37839 0.5598 0.263 0.3551 0.5097 0.176 0.21245 0.4236 0.8621 0.9937 3557431 ACon1_001824 CC(C)CCCCCCCCC/C=C/C(=O)NC1C(O)C(O)C(CC(O)C2OC(C(O)C2O)n3ccc(=O)[nH]c3=O)OC1OC4OC(CO)C(O)C(O)C4NC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L07 mock treatment 0.28 0.32539 0.4814 -0.107 -0.014896 -0.0214 0.063 0.099445 0.1983 0.3801 0.7294 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L08 mock treatment 0.4 0.44539 0.659 0.261 0.3531 0.5069 -0.056 -0.019555 -0.039 0.6506 0.7817 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L09 compound treatment 0.282 0.32739 0.4844 -0.091 0.0011041 0.0016 0.0 0.036445 0.0727 0.3225 0.6585 3615722 ACon1_001825 COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(O)C5(C)C(O)(CCC54O)C(=O)C)C2)OC(C)C1OC6CC(OC)C(OC7OC(C)C(O)C(OC)C7O)C(C)O6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L10 compound treatment 0.172 0.21739 0.3216 0.05 0.1421 0.204 0.235 0.27145 0.5412 0.6159 0.9307 3559811 ACon1_001826 C[C@H]1O[C@H](C[C@H](OC(=O)C)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)OC4CC(O)C5(C)C(CC[C@@H]6[C@@H]5CCC7(C)C(CCC67O)C8=CC(=O)OC8)C4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L11 compound treatment 0.0 0.045386 0.0672 -0.05 0.042104 0.0604 0.0 0.036445 0.0727 0.1156 0.9972 3615725 ACon1_001827 COC(=O)C(NC(=O)c1cccc(NC=O)c1O)C(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L12 compound treatment 0.143 0.18839 0.2787 0.105 0.1971 0.2829 0.053 0.089445 0.1783 0.4272 0.9813 3615727 ACon1_001828 Cc1cc2C(=O)OC(c2c(O)c1)c3c(O)cccc3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L13 compound treatment 0.19 0.23539 0.3483 0.579 0.6711 0.9633 0.333 0.36945 0.7366 1.1826 0.9373 3557341 ACon1_001829 C[C@H]1[C@H]2[C@H](CC3[C@@H]4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O[C@@]91CC[C@@](C)(CO)O9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L14 compound treatment 1.04 1.0854 1.5757 0.647 0.7391 1.061 0.6 0.63645 1.269 2.2549 0.9871 3615729 ACon1_001830 COC1CC(OC2C(C)OC(CC2OC)OC3C(C)OC(CC3OC)OC4C(C)OCC(OC5C(O)C(O[C@H]6CC[C@]7(C)C8CC(OC(=O)c9ccccc9)[C@]%10(C)[C@@](O)(CC[C@]%10(O)[C@]8(O)CC=C7C6)C(=O)C)OC(CO)C5OC%11OC(CO)C(O)C(O)C%11O)C4OC)OC(C)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L15 mock treatment -0.087 -0.041614 -0.0616 -0.1 -0.0078959 -0.0113 -0.125 -0.088555 -0.1766 -0.144 -0.7688 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L16 mock treatment -0.077 -0.031614 -0.0468 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 -0.0618 -0.2596 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L17 compound treatment 0.641 0.68639 1.0155 1.095 1.1871 1.6299 0.111 0.14745 0.294 1.6971 0.8735 3559248 ACon1_001831 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O)[C@@](C)(CO)C7[C@H](O)C[C@@]6(C)[C@]5(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]9OC[C@@H](O)[C@H](O[C@H]%10OC[C@](O)(CO)[C@H]%10O)[C@H]9O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L18 compound treatment -0.071 -0.025614 -0.0379 -0.25 -0.1579 -0.2267 0.0 0.036445 0.0727 -0.1108 -0.4596 3615734 ACon1_001832 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(COC(=O)c6cc(O)c(O)c(O)c6)C5[C@H](O)C[C@]43C)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L19 compound treatment -1.28 -1.2346 -1.8267 -0.611 -0.5189 -0.7449 -0.353 -0.31655 -0.6312 -1.8491 -0.8928 3615738 ACon1_001833 C/C(=C\CC(C)(C)CCC(=O)c1ccoc1)/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L20 compound treatment -1.548 -1.5026 -2.2232 -0.368 -0.2759 -0.396 -0.056 -0.019555 -0.039 -1.5347 -0.6795 3615742 ACon1_001834 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(COC(=O)c5ccccc5)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L21 compound treatment 0.51 0.55539 0.8217 0.75 0.8421 1.2088 0.682 0.71845 1.4325 1.9994 0.9769 3559153 ACon1_001835 CC/C=C\C[C@H]1[C@@H](CCCCCCCC(=O)O)C=CC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L22 compound treatment 0.226 0.27139 0.4015 0.045 0.1371 0.1968 0.158 0.19445 0.3877 0.5693 0.9619 3615746 ACon1_001836 Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L23 mock treatment -0.379 -0.33361 -0.4936 -0.455 -0.3629 -0.5209 -0.5 -0.46355 -0.9243 -1.1194 -0.9566 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 L24 mock treatment 0.265 0.31039 0.4592 0.1 0.1921 0.2758 0.053 0.089445 0.1783 0.5273 0.934 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M01 compound treatment 0.05 0.095386 0.1411 0.211 0.3031 0.4351 0.0 0.036445 0.0727 0.3746 0.8089 3615749 ACon1_001837 COc1ccc2[nH]c3C4CC/5C(CO)C(Cc3c2c1)N4C\C5=C\C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M02 compound treatment -0.111 -0.065614 -0.0971 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0622 0.3469 3615752 ACon1_001838 C[C@@H]1O[C@@H](OC(=O)[C@@]23CCC(C)(C)CC3C4=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H](O[C@@H]8OC[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O[C@@H]%10OC[C@@H](O)[C@H](O)[C@H]%10O)[C@@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M03 compound treatment -0.8 -0.75461 -1.1165 -0.187 -0.094896 -0.1362 -0.187 -0.15055 -0.3002 -0.8966 -0.7702 3557747 ACon1_001839 C/C(=C\C(=O)O)/CCC1C(C)(O)CCC2C(C)(CO)CCCC12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M04 compound treatment 0.2 0.24539 0.3631 -0.062 0.030104 0.0432 -0.133 -0.096555 -0.1925 0.1234 0.2987 3615755 ACon1_001840 CCC(C)CCC(O)C1CC(CO)OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M05 compound treatment -0.211 -0.16561 -0.245 -0.353 -0.2609 -0.3745 0.0 0.036445 0.0727 -0.3157 -0.6964 3554765 ACon1_001841 COc1c(O)c2c(CCC3C(C)(C)[C@@H]4CC[C@@]32C(=O)O4)cc1C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M06 compound treatment -0.4 -0.35461 -0.5247 -0.059 0.033104 0.0475 0.067 0.10345 0.2063 -0.1564 -0.2764 3615758 ACon1_001842 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C=C(CO)[C@@H]4[C@H]3C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H]2O)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M07 compound treatment -0.077 -0.031614 -0.0468 0.111 0.2031 0.2915 -0.133 -0.096555 -0.1925 0.0302 0.0856 812 ACon1_001843 COC1=CC(=O)C[C@@H](C)[C@@]21Oc3c(C2=O)c(OC)cc(OC)c3Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M08 compound treatment 0.043 0.088386 0.1308 0.167 0.2591 0.3719 0.071 0.10745 0.2142 0.4139 0.9225 3615763 ACon1_001844 CCCCCC/C=C\[N+](=N[C@@H](COC)[C@H](C)O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M09 mock treatment 0.0 0.045386 0.0672 -0.118 -0.025896 -0.0372 -0.133 -0.096555 -0.1925 -0.0938 -0.4528 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M10 mock treatment 0.048 0.093386 0.1382 0.158 0.2501 0.359 0.176 0.21245 0.4236 0.5316 0.9291 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M11 compound treatment 0.6 0.64539 0.9549 0.611 0.7031 1.0093 0.529 0.56545 1.1274 1.7849 0.9976 3615766 ACon1_001845 CCC/C=C/C=C/C1CC(O)C(O)C1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M12 compound treatment -0.462 -0.41661 -0.6164 -0.053 0.039104 0.0561 0.222 0.25845 0.5153 -0.026 -0.0322 3615770 ACon1_001846 CC1CC(=O)CC(C)(C)C1(O)/C=C/C(CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M13 mock treatment -0.053 -0.0076137 -0.0113 -0.15 -0.057896 -0.0831 -0.118 -0.081555 -0.1626 -0.1484 -0.8109 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M14 mock treatment -0.056 -0.010614 -0.0157 0.0 0.092104 0.1322 -0.059 -0.022555 -0.045 0.0413 0.2939 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M15 compound treatment -0.421 -0.37561 -0.5557 -0.118 -0.025896 -0.0372 -0.059 -0.022555 -0.045 -0.3683 -0.6591 3615774 ACon1_001847 OC1Cc2c(OC1c3ccc(O)c(O)c3)cc(O)c4C(CC(Oc24)c5ccc(O)c(O)c5)c6ccc(O)c(O)c6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M16 compound treatment -0.35 -0.30461 -0.4507 -0.25 -0.1579 -0.2267 -0.133 -0.096555 -0.1925 -0.5022 -0.9301 3615776 ACon1_001848 COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M17 compound treatment -0.211 -0.16561 -0.245 -0.176 -0.083896 -0.1204 -0.2 -0.16355 -0.3261 -0.3993 -0.9388 3615778 ACon1_001849 COc1c(O)c(C(=O)CCc2ccccc2)c(OC)c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M18 compound treatment -0.211 -0.16561 -0.245 -0.235 -0.1429 -0.2051 0.0 0.036445 0.0727 -0.2179 -0.665 3615780 ACon1_001850 CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CC1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M19 compound treatment 0.24 0.28539 0.4222 0.222 0.3141 0.4509 0.267 0.30345 0.605 0.8534 0.987 3615782 ACon1_001851 CC(C)(C=C)[C@]12C[C@@H]3N([C@@H]2Nc4ccccc41)C(=O)c5ccccc5NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M20 compound treatment -0.048 -0.0026137 -0.0039 0.235 0.3271 0.4695 0.0 0.036445 0.0727 0.3108 0.6541 3615785 ACon1_001852 CC1=CC2OC3[C@H](O)C[C@@](C)([C@@]43CO4)[C@@]2(CO)CC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M21 compound treatment -0.263 -0.21761 -0.322 -0.111 -0.018896 -0.0271 -0.067 -0.030555 -0.0609 -0.2367 -0.72 3615790 ACon1_001853 CC1C[C@]2(CC3C(C)(C)[C@@]4(C[C@]53CN2C1=O)C(=O)Nc6c4ccc7OC(C)(C)CC(=O)c67)C(=O)N5C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M22 compound treatment -0.4 -0.35461 -0.5247 -0.222 -0.1299 -0.1865 -0.062 -0.025555 -0.051 -0.44 -0.7869 3557357 ACon1_001854 CC(C)[C@@H](OC(=O)C)c1nc2ccccc2c(=O)n1[C@@H]3C[C@]4(OC3=O)[C@H]5N(O)[C@@H](C)C(=O)N5c6ccccc64 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M23 compound treatment -0.238 -0.19261 -0.285 0.158 0.2501 0.359 0.0 0.036445 0.0727 0.0847 0.1825 3559013 ACon1_001855 Oc1ccc(cc1)[C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2c4c(O)cc(O)c5c(=O)cc(oc45)c6ccc(O)cc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 M24 compound treatment -0.357 -0.31161 -0.461 -0.05 0.042104 0.0604 0.35 0.38645 0.7705 0.2136 0.2373 3559205 ACon1_001856 COc1cc(cc(OC)c1OC)[C@H]2OC[C@@H]3[C@@H](OC[C@H]23)c4cc(OC)c(OC)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N01 compound treatment 0.25 0.29539 0.437 0.286 0.3781 0.5428 0.0 0.036445 0.0727 0.6076 0.8673 3615795 ACon1_001857 COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(O)C5(C)C(O)(CCC54O)C(C)O)C2)OC(C)C1OC6CC(OC)C(OC7OC(C)C(O)C(OC)C7O)C(C)O6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N02 compound treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.206 0.8639 3615797 ACon1_001858 C[C@@H]1OC(=O)[C@]2(C(=C)[C@@]3(C)OC(=O)[C@@]12O)C4(C)CC[C@]5(C=CC(=O)OC5(C)C)C(=C4[C@H]3OC(=O)C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N03 compound treatment -0.286 -0.24061 -0.356 -0.048 0.044104 0.0633 0.063 0.099445 0.1983 -0.0545 -0.1322 3615800 ACon1_001859 C/C=C/C1C2OC3=C(C(=O)OC3(C)O)C(=O)C1(C)C4CC(O)C(C)CC4C2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N04 compound treatment 0.05 0.095386 0.1411 0.056 0.1481 0.2126 0.143 0.17945 0.3578 0.4108 0.9348 3615805 ACon1_001860 COc1cc(ccc1O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc3ccc(/C=C/CO)cc3OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N05 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.25 -0.21355 -0.4258 -0.1307 -0.29 3615808 ACon1_001861 C/C(=C\Cc1c(O)ccc2ccc(=O)oc12)/CO[C@@H]3O[C@H](COC(=O)CC(=O)OC[C@H]4O[C@@H](OC(C)(C)C5Cc6cc7cc(O)c(=O)oc7cc6O5)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N06 compound treatment -0.25 -0.20461 -0.3027 -0.176 -0.083896 -0.1204 -0.067 -0.030555 -0.0609 -0.2795 -0.8432 3557396 ACon1_001862 COC(=O)c1cc(C)cc(OC)c1C2=C(O)C(=O)c3c(O)cccc3C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N07 compound treatment 0.048 0.093386 0.1382 -0.062 0.030104 0.0432 -0.067 -0.030555 -0.0609 0.0695 0.4428 3615812 ACon1_001863 COc1cc-2c(CCc3cc(O)c(O)cc32)c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N08 compound treatment 0.045 0.090386 0.1337 0.056 0.1481 0.2126 0.313 0.34945 0.6968 0.6022 0.8131 3557452 ACon1_001864 C[C@@]12CCC3C(CC[C@@H]4C[C@H](O)CC[C@@]43C)C2CC[C@]1(O)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N09 mock treatment -0.095 -0.049614 -0.0734 0.111 0.2031 0.2915 0.125 0.16145 0.3219 0.3118 0.7079 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N10 mock treatment 0.095 0.14039 0.2077 -0.042 0.050104 0.0719 0.0 0.036445 0.0727 0.2034 0.8786 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N11 compound treatment -0.077 -0.031614 -0.0468 -0.045 0.047104 0.0676 0.0 0.036445 0.0727 0.054 0.492 3615814 ACon1_001865 CC1CC(=O)C2=C(CCC34OC42C(=O)c5cccc(O)c5C3O)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N12 compound treatment 0.431 0.47639 0.7048 0.087 0.1791 0.2571 0.167 0.20345 0.4056 0.7896 0.9257 3554299 ACon1_001866 CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N13 mock treatment -0.421 -0.37561 -0.5557 0.2 0.2921 0.4193 -0.222 -0.18555 -0.37 -0.2924 -0.3709 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N14 mock treatment -0.053 -0.0076137 -0.0113 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.1889 0.7703 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N15 compound treatment 0.083 0.12839 0.19 -0.13 -0.037896 -0.0544 0.063 0.099445 0.1983 0.1927 0.6886 2121 ACon1_001867 Oc1ccc(cc1)c2oc3cc(O)cc(O)c3c(=O)c2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N16 compound treatment 0.1 0.14539 0.2151 0.158 0.2501 0.359 0.133 0.16945 0.3379 0.5265 0.9789 3615816 ACon1_001868 CC(C1CC(O)C(C)(C)O1)C2CC[C@@]3(C)C4CC[C@H]5C(C)C(CC[C@]65C[C@@]46CC[C@]23C)OC7OC(COC(=O)C)C(OC8OC(CO)C(OC9OC(CO)C(O)C(O)C9O)C(OC%10OC(C)C(O)C(O)C%10O)C8O)C(OC(=O)C)C7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N17 compound treatment 0.095 0.14039 0.2077 0.158 0.2501 0.359 0.097 0.13345 0.2661 0.4808 0.9757 3615822 ACon1_001869 CC12CC(OC(=O)C2CCC3(C)C1C4OC(=O)C3(O)C5OC54)c6ccoc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N18 compound treatment 0.176 0.22139 0.3276 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.3845 0.9401 3615824 ACon1_001870 C/C(=C\Cc1c(O)cc2oc(C)cc(=O)c2c1O)/CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N19 compound treatment 0.238 0.28339 0.4193 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.4126 0.8591 3615829 ACon1_001871 COCC1OC(OC(C)(C)C2CCC3(C)C4CC/C(=C\5/CCC(O)C(C)(CCC(O)C(C)(C)O)C5)/C4(C)CC(O)C3O2)C(NC(=O)C)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N20 compound treatment 0.429 0.47439 0.7019 0.111 0.2031 0.2915 0.25 0.28645 0.5711 0.9033 0.9501 3615833 ACon1_001872 CCCCCC1CC(CC(=O)O1)OC2OC(CO)C(O)C(O)C2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N21 compound treatment -0.05 -0.0046137 -0.0068 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 0.0224 0.2871 3554654 ACon1_001873 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C32)C)c4ccoc4)[C@H](O)C5[C@@](C)(C=CC(=O)[C@]15C)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N22 compound treatment 0.2 0.24539 0.3631 0.083 0.1751 0.2514 0.235 0.27145 0.5412 0.6672 0.9552 3558591 ACon1_001874 CC(=CCC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N23 compound treatment 0.136 0.18139 0.2684 0.1 0.1921 0.2758 0.176 0.21245 0.4236 0.5587 0.9763 3615837 ACon1_001875 C[C@@H]1CCC2C(C)(C)[C@@H](CC[C@]2(C)[C@]31Cc4c(O3)c5CNC(=O)c5cc4O)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 N24 compound treatment 0.765 0.81039 1.199 0.478 0.5701 0.8184 0.263 0.29945 0.5971 1.5094 0.9616 3615844 ACon1_001876 COC(=O)C12C(O)C34CC2N5C/C(=C/C)/C1CC5C4N(C)c6ccccc63 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O01 compound treatment 0.409 0.45439 0.6723 0.15 0.2421 0.3475 0.111 0.14745 0.294 0.7585 0.9343 3615850 ACon1_001877 COc1cc2CCNC3Cc4ccccc4-c(c1OC)c32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O02 compound treatment -0.3 -0.25461 -0.3767 -0.056 0.036104 0.0518 -0.062 -0.025555 -0.051 -0.217 -0.5656 3615852 ACon1_001878 C[C@@H]1O[C@@H](OC2C(O)C(O)C(CO)OC2O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@H]3O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7C8CC(C)(C)C(O)C(O)[C@]8(C)CC[C@]76C)C4(C)C)C(=O)O)[C@H](O)[C@H](O)[C@H]1OC9OCC(O)C(O)C9O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O03 compound treatment -0.115 -0.069614 -0.103 -0.227 -0.1349 -0.1936 -0.118 -0.081555 -0.1626 -0.2651 -0.9711 3552644 ACon1_001879 C[C@@H]1C[C@]2(O[C@H](O)[C@@]3(C)O[C@H]32)O[C@H]4C[C@@]5(C)[C@@H]6CC[C@@H]7[C@]8(C[C@@]68C[C@@H](OC(=O)C)[C@]5(C)[C@H]41)CC[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)C7(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O04 compound treatment -1.048 -1.0026 -1.4834 -0.647 -0.5549 -0.7965 -0.357 -0.32055 -0.6392 -1.6853 -0.9358 3615859 ACon1_001880 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O05 compound treatment -0.066 -0.020614 -0.0305 0.118 0.2101 0.3016 0.063 0.099445 0.1983 0.271 0.7481 3558011 ACon1_001881 CC(=O)OC[C@]1(C)CC2[C@]3(CO[C@]42CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]3OC%10OCC(OC%11OC(CO)C(O)C(O)C%11O)C(O)C%10O)[C@@H](O)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O06 compound treatment -0.143 -0.097614 -0.1444 0.059 0.1511 0.2169 0.063 0.099445 0.1983 0.1563 0.4774 3615865 ACon1_001882 CC1C2CC3(CC(O)C4C(C)(CCCC4(C)C3(O)CC2)C(=O)OC5OC(CO)C(O)C(O)C5O)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O07 compound treatment 0.048 0.093386 0.1382 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.1267 0.6401 3554487 ACon1_001883 CN1C(Cc2ccccc2)C(=O)Nc3ccccc3C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O08 compound treatment 0.227 0.27239 0.403 0.208 0.3001 0.4308 0.2 0.23645 0.4714 0.7536 0.9979 3615867 ACon1_001884 CC(=O)O[C@@H]1C[C@@]2(CO2)[C@](O)(CCc3ccoc3)[C@]4(CCC[C@@]5(C)C14)COC5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O09 compound treatment -0.043 0.0023863 0.0035 -0.125 -0.032896 -0.0472 -0.062 -0.025555 -0.051 -0.0546 -0.7856 3615872 ACon1_001885 COC(=O)c1cccc(OC(C)C(=O)O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O10 compound treatment 0.333 0.37839 0.5598 0.409 0.5011 0.7193 0.455 0.49145 0.9799 1.3043 0.9746 3615878 ACon1_001886 CC1C(C)c2cccnc2C(=O)OC[C@]3(C)O[C@@]45[C@H](OC(=O)C)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]5(COC(=O)C)[C@@H](OC(=O)C)[C@@H](O)[C@H](OC1=O)[C@]4(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O11 mock treatment -0.04 0.0053863 0.008 -0.15 -0.057896 -0.0831 0.0 0.036445 0.0727 -0.0014 -0.0129 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O12 mock treatment -0.031 0.014386 0.0213 -0.15 -0.057896 -0.0831 -0.158 -0.12155 -0.2424 -0.1756 -0.6831 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O13 compound treatment -1.739 -1.6936 -2.5058 -1.2 -1.1079 -1.5903 -1.389 -1.3526 -2.6969 -3.9219 -0.978 3615884 ACon1_001887 CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O14 compound treatment -0.1 -0.054614 -0.0808 -0.353 -0.2609 -0.3745 -0.062 -0.025555 -0.051 -0.2923 -0.7563 3615887 ACon1_001888 CC(C)(O)C(O)Cc1cc(O)ccc1OC2OC(CO)C(O)C(O)C2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O15 compound treatment -0.41 -0.36461 -0.5395 -0.357 -0.2649 -0.3802 -0.25 -0.21355 -0.4258 -0.7768 -0.989 3558264 ACon1_001889 O[C@@H]1C[C@](C[C@@H](O)[C@H]1OC(=O)/C=C/c2ccc(O)c(O)c2)(OC(=O)/C=C/c3ccc(O)c(O)c3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O16 compound treatment -0.05 -0.0046137 -0.0068 0.059 0.1511 0.2169 -0.067 -0.030555 -0.0609 0.0861 0.3821 3615891 ACon1_001890 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)C(C[C@@H](O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6)C1(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O17 compound treatment -0.129 -0.083614 -0.1237 -0.056 0.036104 0.0518 -0.125 -0.088555 -0.1766 -0.1434 -0.6469 3615895 ACon1_001891 OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O18 compound treatment -0.5 -0.45461 -0.6726 -0.042 0.050104 0.0719 0.0 0.036445 0.0727 -0.3049 -0.4481 3615900 ACon1_001892 COC(=O)c1cc2cc(O)c(c(O)c2c(=O)o1)c3c(O)cc4cc(oc(=O)c4c3O)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O19 compound treatment -0.429 -0.38361 -0.5676 0.176 0.2681 0.3849 -0.062 -0.025555 -0.051 -0.1349 -0.1962 3615903 ACon1_001893 CC(=O)NC(CSC(CO)CCCCCCCCCC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O20 compound treatment -0.043 0.0023863 0.0035 0.063 0.1551 0.2226 -0.067 -0.030555 -0.0609 0.0954 0.4133 3559173 ACon1_001894 COc1cc(OC)c(cc1OC)C(O)C(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O21 compound treatment -0.087 -0.041614 -0.0616 0.625 0.7171 1.0294 0.294 0.33045 0.6589 0.9392 0.7675 3615908 ACon1_001895 Cn/1c(=O)\c(=C\c2ccccc2)\n(C)c(=O)\c1=C\c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O22 compound treatment -0.115 -0.069614 -0.103 -0.091 0.0011041 0.0016 0.05 0.086445 0.1724 0.041 0.204 3559164 ACon1_001896 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCCc3ccc(O)c(O)c3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O23 compound treatment -0.333 -0.28761 -0.4255 -0.143 -0.050896 -0.0731 -0.158 -0.12155 -0.2424 -0.4278 -0.864 3615916 ACon1_001897 CCC/C=C/C=C/C1CC(O)C(O)C(O)C1CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 O24 compound treatment -0.265 -0.21961 -0.3249 -0.05 0.042104 0.0604 0.05 0.086445 0.1724 -0.0532 -0.1427 3557540 ACon1_001898 COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P01 compound treatment -0.429 -0.38361 -0.5676 -0.111 -0.018896 -0.0271 -0.333 -0.29655 -0.5913 -0.6847 -0.835 3615923 ACon1_001899 C[C@H](CC/C=C(\C)/C(=O)OC1OC(CO)C(O)C(O)C1O)[C@H]2CC(O)[C@@]3(C)C4CC[C@@H]5[C@]6(C[C@@]46CC(O)[C@]23C)CC[C@H](O[C@@H]7OC(COC8OCC(O)C(O)C8O)C(O)C(O)C7O)C5(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P02 compound treatment 0.393 0.43839 0.6486 0.611 0.7031 1.0093 0.5 0.53645 1.0696 1.5747 0.9797 3615928 ACon1_001900 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P03 compound treatment -0.261 -0.21561 -0.319 -0.15 -0.057896 -0.0831 0.067 0.10345 0.2063 -0.1131 -0.2908 3615934 ACon1_001901 CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](OC6OC(C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)C(=O)O)[C@](C)(CO)C5CC[C@@]4(C)C3(C)CC[C@@]2(C)[C@H](OC8OCC(O)C(OC9OC(CO)C(O)C(O)C9O)C8O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P04 compound treatment 0.778 0.82339 1.2182 0.25 0.3421 0.4911 0.125 0.16145 0.3219 1.1727 0.8672 3615941 ACon1_001902 CCC(C)CCCCCCCCC1CC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P05 compound treatment 2.593 2.6384 2.2332 -0.037 0.055104 0.0791 0.167 0.20345 0.4056 1.5692 0.6909 3615944 ACon1_001903 COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)c5ccccc5)C6(C)C(O)(CCC64O)C(=O)C)C2)OC(C)C1OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(OC%10OC(CO)C(O)C(O)C%10O)C(O)C9O)C(OC)C8O)C(C)O7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P06 compound treatment -0.286 -0.24061 -0.356 -0.067 0.025104 0.036 -0.125 -0.088555 -0.1766 -0.2867 -0.7185 3553131 ACon1_001904 C[C@H]1CC[C@@H]2[C@H]([C@@H](C)C=C[C@H]2C1)C(=O)c3c(O)c(cn(O)c3=O)[C@]4(O)CC[C@@H](O)[C@H]5O[C@H]54 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P07 compound treatment -0.115 -0.069614 -0.103 -0.059 0.033104 0.0475 0.222 0.25845 0.5153 0.2655 0.5031 3615949 ACon1_001905 COC1OC(OC)C(O)(CC[C@@]2(O)[C@H](C)C[C@@H](O)C3[C@@](C)(CO)CCC[C@]32C)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P08 compound treatment -0.194 -0.14861 -0.2199 -0.1 -0.0078959 -0.0113 -0.087 -0.050555 -0.1008 -0.1917 -0.7916 3557451 ACon1_001906 C[C@@]12C[C@H](O)C3C(CC[C@@H]4C[C@H](O)CC[C@@]43C)C2CC[C@@H]1C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P09 compound treatment -0.822 -0.77661 -1.149 -0.577 -0.4849 -0.696 -0.519 -0.48255 -0.9622 -1.6208 -0.9808 3615955 ACon1_001907 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccc(O)cc3O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P10 compound treatment -1.645 -1.5996 -2.3667 0.143 0.2351 0.3375 0.0 0.036445 0.0727 -1.1296 -0.4723 3559822 ACon1_001908 CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(CCC54C)C(=O)OC7OC(CO)C(OC8OCC(OC9OC(CO)C(O)C(O)C9O)C(OC%10OCC(O)C(O)C%10O)C8O)C(O)C7O)C2(C)C)C(O)C(O)C1OC%11OCC(O)C(O)C%11O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P11 mock treatment 0.5 0.54539 0.8069 0.364 0.4561 0.6547 0.35 0.38645 0.7705 1.2887 0.9962 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P12 mock treatment 0.314 0.35939 0.5317 0.3 0.3921 0.5628 0.368 0.40445 0.8064 1.0975 0.9817 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P13 compound treatment -0.2 -0.15461 -0.2288 -0.059 0.033104 0.0475 -0.056 -0.019555 -0.039 -0.1271 -0.5368 3615961 ACon1_001909 COc1ccc(cc1O)C(C)C(=O)c2ccc(O)cc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P14 compound treatment 0.29 0.33539 0.4962 0.211 0.3031 0.4351 0.313 0.34945 0.6968 0.94 0.9794 3615963 ACon1_001910 OCC(=C)C(=O)O[C@H]1C[C@]23O[C@@H]3CC/C(=C/[C@H]4OC(=O)C(=C)[C@@H]41)/CO[C@@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P15 compound treatment 0.167 0.21239 0.3142 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.2508 0.7693 3559257 ACon1_001911 OC1(OCC2C(OCC21O)c3ccc4OCOc4c3)c5ccc6OCOc6c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P16 compound treatment 0.563 0.60839 0.9001 0.235 0.3271 0.4695 0.125 0.16145 0.3219 0.9766 0.917 3615970 ACon1_001912 CC1(C)C(CCC2(C)C3CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C=C)C=C3CCC12)O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P17 compound treatment 0.0 0.045386 0.0672 -0.028 0.064104 0.092 -0.05 -0.013555 -0.027 0.0763 0.6516 2116652 ACon1_001913 Oc1ccc(CCNC(=O)/C=C/c2ccc(O)cc2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P18 compound treatment 0.848 0.89339 1.3218 2.702 2.7941 2.2303 4.167 4.2034 3.3961 4.0116 0.9389 3615976 ACon1_001914 CC1OC(CC(O)C1O)c2cc3oc(cc(=O)c3c(O)c2O)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P19 compound treatment -0.08 -0.034614 -0.0512 -0.222 -0.1299 -0.1865 0.0 0.036445 0.0727 -0.0953 -0.4612 3615980 ACon1_001915 CCC(C)C(OC1OC(C)C(O)C(O)C1O)C(C)C(=O)C(C)/C=C(\C)/CC(C)C(O)C(C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P20 compound treatment 0.0 0.045386 0.0672 0.238 0.3301 0.4739 -0.087 -0.050555 -0.1008 0.2542 0.5196 3615986 ACon1_001916 C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7[C@@H]8CC(C)(C)CC[C@@]8(C(O)C[C@]76C)C(=O)OC9OCC(O)C(O)C9O)C4(C)C)O[C@@H]3COC%10OCC(O)C(OC%11OCC(O)C(O)C%11O)C%10O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P21 compound treatment -0.278 -0.23261 -0.3442 0.08 0.1721 0.247 -0.217 -0.18055 -0.36 -0.2639 -0.4747 3615991 ACon1_001917 C/C=C/c1ccc(O)cc1C(=O)C(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P22 compound treatment -0.533 -0.48761 -0.7215 0.048 0.1401 0.2011 0.105 0.14145 0.282 -0.1376 -0.1719 3615996 ACon1_001918 CC1=C2CC(CCC2(C)CCC1=O)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P23 compound treatment -0.3 -0.25461 -0.3767 -0.227 -0.1349 -0.1936 0.2 0.23645 0.4714 -0.0571 -0.0901 3559104 ACon1_001919 COC(=O)[C@H](O)[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H](C3=C)[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2295 P24 compound treatment -0.086 -0.040614 -0.0601 -0.05 0.042104 0.0604 0.278 0.31445 0.627 0.3622 0.5724 3558533 ACon1_001920 OC[C@H]1O[C@@H](OC2OC=C3[C@@H](C[C@H]4N(CCc5c4[nH]c6ccccc56)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A01 compound treatment 0.111 0.15639 0.2314 -0.053 0.039104 0.0561 0.063 0.099445 0.1983 0.2805 0.9052 3616000 ACon1_001921 COC(=O)C12CC3CC(C(C)O)C2N(C3)CCc4c1[nH]c5cc(OC)ccc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A02 compound treatment -0.5 -0.45461 -0.6726 -0.625 -0.5329 -0.7649 -0.571 -0.53455 -1.0658 -1.4454 -0.9804 3616002 ACon1_001922 C/C(=C\CC(C)(C)\C=C\Cc1ccoc1)/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A03 compound treatment -0.211 -0.16561 -0.245 0.0 0.092104 0.1322 -0.187 -0.15055 -0.3002 -0.2385 -0.5824 3553562 ACon1_001923 CC(C)C1C(O)C2C(CCC(=O)C)C2(C)CC1OC(=O)/C=C/c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A04 compound treatment -0.1 -0.054614 -0.0808 -0.062 0.030104 0.0432 -0.067 -0.030555 -0.0609 -0.0569 -0.5169 3616008 ACon1_001924 C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]53CO5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A05 compound treatment 0.5 0.54539 0.8069 0.412 0.5041 0.7236 0.375 0.41145 0.8204 1.3573 0.9985 3554100 ACon1_001925 CCC(=O)OC1C(C)CC2(OC(=O)C)C1C(OC(=O)C)C3(CO3)CCC4C(/C=C(\C)/C2=O)C4(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A06 compound treatment 0.15 0.19539 0.2891 0.059 0.1511 0.2169 -0.133 -0.096555 -0.1925 0.181 0.442 3616012 ACon1_001926 COc1c(C2OCC(O)C(O)C2O)c(O)cc3oc(cc(=O)c13)c4ccc(OC5OC(C)C(O)C(O)C5O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A07 compound treatment -0.5 -0.45461 -0.6726 -0.118 -0.025896 -0.0372 0.333 0.36945 0.7366 0.0155 0.0155 3616015 ACon1_001927 CCC/C=C/C(=O)O[C@H]1CC(C)(C)CC2[C@]34CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O[C@@H]%10OC[C@](O)(CO)[C@H]%10O)[C@H]7O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O)[C@H]%11O)C(=O)O)C(C)(C)C6CC[C@@]5(C)[C@]4(C)C[C@@H](OC(=O)C)[C@]21[C@H](O)O3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A08 compound treatment 0.15 0.19539 0.2891 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.2081 0.6428 3616020 ACon1_001928 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c(oc3c2)c7ccc(O)cc7)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A09 compound treatment 0.211 0.25639 0.3793 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 0.1842 0.4135 3616025 ACon1_001929 CC1CC(=O)C2C34OC4(C(O)CC2(O)C1)C(O)c5c(O)cccc5C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A10 compound treatment -0.789 -0.74361 -1.1002 -0.529 -0.4369 -0.6271 -0.375 -0.33855 -0.675 -1.387 -0.9665 3558789 ACon1_001930 OCC1OC(OC2C(O)C(O)C(CO)OC2OC3C(O)C(O)C(CO)OC3Oc4c(oc5cc(O)cc(O)c5c4=O)c6ccc(O)c(O)c6)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A11 compound treatment 0.048 0.093386 0.1382 0.0 0.092104 0.1322 0.111 0.14745 0.294 0.3258 0.9291 3616030 ACon1_001931 OCC1OC(C(O)C(O)C1OC2OCC(O)(CO)C2O)c3c(O)cc4OC(C(C(=O)c4c3O)c5c(oc6cc(O)cc(O)c6c5=O)c7ccc(O)cc7)c8ccc(O)cc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A12 compound treatment -0.037 0.0083863 0.0124 0.0 0.092104 0.1322 0.158 0.19445 0.3877 0.3073 0.7499 3616033 ACon1_001932 OCC1OC(C(O)C(O)C1O)c2c(O)cc3occc(=O)c3c2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A13 mock treatment -0.056 -0.010614 -0.0157 0.056 0.1481 0.2126 0.063 0.099445 0.1983 0.2282 0.7837 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A14 mock treatment -0.273 -0.22761 -0.3368 -0.158 -0.065896 -0.0946 -0.062 -0.025555 -0.051 -0.2785 -0.7878 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A15 compound treatment -0.053 -0.0076137 -0.0113 -0.059 0.033104 0.0475 -0.062 -0.025555 -0.051 -0.0085 -0.1202 3616036 ACon1_001933 OC[C@H]1O[C@@H](Oc2ccc3c(=O)cc(oc3c2)c4ccc(O)cc4)[C@H](O[C@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A16 compound treatment 0.368 0.41339 0.6116 0.267 0.3591 0.5155 0.4 0.43645 0.8702 1.1532 0.9756 3616041 ACon1_001934 CCN1C[C@]2(C)CC[C@H](OC)[C@]3([C@@H]4C[C@H]5[C@H](O)[C@@H]4[C@](O)(C[C@@H]5OC)[C@]6(O)[C@@H](OC)C32)[C@H]16 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A17 compound treatment -0.227 -0.18161 -0.2687 0.278 0.3701 0.5313 0.063 0.099445 0.1983 0.2661 0.424 3616047 ACon1_001935 C/C=C(/C)\C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]6O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]12CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A18 compound treatment 0.105 0.15039 0.2225 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.1754 0.6648 3552637 ACon1_001936 C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A19 compound treatment -0.143 -0.097614 -0.1444 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.0838 0.3098 3616054 ACon1_001937 COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)C)c2)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A20 compound treatment -0.105 -0.059614 -0.0882 0.063 0.1551 0.2226 0.067 0.10345 0.2063 0.1967 0.6224 3559850 ACon1_001938 OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A21 compound treatment -0.1 -0.054614 -0.0808 0.059 0.1511 0.2169 -0.067 -0.030555 -0.0609 0.0434 0.1813 599 ACon1_001939 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A22 compound treatment 0.086 0.13139 0.1944 -0.056 0.036104 0.0518 -0.062 -0.025555 -0.051 0.1127 0.5432 3554279 ACon1_001940 CCCCCCC(C(=O)O)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A23 compound treatment -0.714 -0.66861 -0.9892 -0.632 -0.5399 -0.775 -0.412 -0.37555 -0.7488 -1.4509 -0.9918 3616064 ACon1_001941 COc1cc(oc(=O)c1C)/C(=C/C(C)(O)C(C)O)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 A24 compound treatment 0.074 0.11939 0.1766 -0.222 -0.1299 -0.1865 -0.105 -0.068555 -0.1367 -0.0846 -0.2907 1099693 ACon1_001942 CC(C)(O)C(O)COc1c2occc2cc3ccc(=O)oc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B01 compound treatment 0.158 0.20339 0.3009 0.35 0.4421 0.6346 0.056 0.092445 0.1843 0.6466 0.8904 3498385 ACon1_001943 COC(=O)C1C(O)C=Cc2oc3cc(CO)cc(O)c3c(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B02 compound treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1998 0.967 3554822 ACon1_001944 COc1cc(=O)oc(C(C)C(C)O)c1CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B03 compound treatment -0.179 -0.13361 -0.1977 -0.24 -0.1479 -0.2123 -0.136 -0.099555 -0.1985 -0.3513 -0.9995 3616073 ACon1_001945 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(C5CC[C@]43C)C(=O)O)C2[C@]1(C)O)C(=O)OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B04 compound treatment 0.0 0.045386 0.0672 0.056 0.1481 0.2126 0.2 0.23645 0.4714 0.4337 0.8316 3559763 ACon1_001946 OC[C@H]1O[C@H](S/C(=N/OS(=O)(=O)O)/Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B05 compound treatment 0.19 0.23539 0.3483 0.211 0.3031 0.4351 -0.039 -0.0025547 -0.0051 0.4493 0.8062 3616080 ACon1_001947 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)C)[C@H](OC(=O)/C=C/c6ccccc6)[C@H]1OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B06 compound treatment 1.167 1.2124 1.6611 1.188 1.2801 1.6859 0.688 0.72445 1.4445 2.7664 0.9977 3553933 ACon1_001948 CC1=CC(=O)C2=C(C)CCC3[C@H](OC(=O)C3=C)[C@@]12O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B07 compound treatment 0.714 0.75939 1.1236 0.313 0.4051 0.5815 0.133 0.16945 0.3379 1.1795 0.9007 3616087 ACon1_001949 COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)c5ccccc5)C6(C)C(O)(CCC64O)C(=O)C)C2)OC(C)C1OC7CC(OC)C(OC8OC(C)C(O)C(OC)C8O)C(C)O7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B08 compound treatment 0.048 0.093386 0.1382 0.0 0.092104 0.1322 -0.125 -0.088555 -0.1766 0.0542 0.2081 3553383 ACon1_001950 CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C3(O)C=CCCC3=O)[C@H](OC(=O)C)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B09 compound treatment 0.043 0.088386 0.1308 -0.056 0.036104 0.0518 0.118 0.15445 0.3079 0.2832 0.8365 3554520 ACon1_001951 CO[C@H]1C(O[C@@H]2C[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@]3(O)O[C@H]12)C(=O)OC)n4cnc5c(N)ncnc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B10 compound treatment -0.19 -0.14461 -0.214 -0.1 -0.0078959 -0.0113 -0.176 -0.13955 -0.2783 -0.2907 -0.8278 1011613 ACon1_001952 Oc1cc(=O)oc2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B11 compound treatment -0.905 -0.85961 -1.2718 -0.474 -0.3819 -0.5482 -0.529 -0.49255 -0.9821 -1.6178 -0.9529 2095401 ACon1_001953 CC(=CCCC1(C)Oc2c(C)cc3c4ccc(O)cc4[nH]c3c2C=C1)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B12 compound treatment -0.412 -0.36661 -0.5424 0.0 0.092104 0.1322 0.05 0.086445 0.1724 -0.1373 -0.235 3558299 ACon1_001954 OCCCc1ccc(O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B13 mock treatment 0.35 0.39539 0.585 0.0 0.092104 0.1322 -0.111 -0.074555 -0.1487 0.3283 0.5312 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B14 mock treatment -0.158 -0.11261 -0.1666 0.158 0.2501 0.359 0.0 0.036445 0.0727 0.153 0.3803 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B15 compound treatment 0.033 0.078386 0.116 0.115 0.2071 0.2973 0.0 0.036445 0.0727 0.2806 0.8572 1000142 ACon1_001955 CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B16 compound treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.2815 0.9754 3011353 ACon1_001956 Oc1ccccc1C(=O)/C=C/c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B17 compound treatment 0.182 0.22739 0.3364 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.4103 0.8966 909 ACon1_001957 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B18 compound treatment 1.048 1.0934 1.5813 0.375 0.4671 0.6705 0.25 0.28645 0.5711 1.6298 0.9004 1020611 ACon1_001958 Oc1cccc2oc(cc(=O)c12)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B19 compound treatment 0.091 0.13639 0.2018 0.0 0.092104 0.1322 -0.187 -0.15055 -0.3002 0.0195 0.0507 3557567 ACon1_001959 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](CO)C=C[C@@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B20 compound treatment 0.182 0.22739 0.3364 0.063 0.1551 0.2226 0.125 0.16145 0.3219 0.5086 0.9855 3559544 ACon1_001960 C[C@H]1C[C@H](O)C[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B21 compound treatment 0.625 0.67039 0.9919 0.789 0.8811 1.2648 0.824 0.86045 1.7156 2.2934 0.9755 3557523 ACon1_001961 C/C/1=C\CC[C@@]2(C)O[C@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B22 compound treatment 0.333 0.37839 0.5598 0.65 0.7421 1.0653 0.25 0.28645 0.5711 1.268 0.9519 3177322 ACon1_001962 CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B23 compound treatment -1.0 -0.95461 -1.4124 -0.263 -0.1709 -0.2453 -0.294 -0.25755 -0.5135 -1.2536 -0.8232 3054971 ACon1_001963 O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 B24 compound treatment 0.257 0.30239 0.4474 0.423 0.5151 0.7394 0.286 0.32245 0.6429 1.0564 0.9807 3557449 ACon1_001964 C[C@@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C01 compound treatment 0.864 0.90939 1.3455 0.722 0.8141 1.1686 0.368 0.40445 0.8064 1.9171 0.9801 3616105 ACon1_001965 COc1ccc2OC3CCN(C3C(=O)NC(Cc4ccccc4)C(=O)N/C=C\c1c2)C(=O)C(NC(=O)C(C)N(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C02 compound treatment -0.05 -0.0046137 -0.0068 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 -0.0117 -0.1506 1034726 ACon1_001966 COc1ccc(cc1)c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C03 compound treatment -0.333 -0.28761 -0.4255 -0.346 -0.2539 -0.3645 -0.15 -0.11355 -0.2264 -0.5868 -0.9711 3557683 ACon1_001967 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C04 compound treatment -0.059 -0.013614 -0.0201 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 -0.0464 -0.1981 3616115 ACon1_001968 COc1cc(ccc1O)c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c(O)c3c(=O)c2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C05 compound treatment -0.111 -0.065614 -0.0971 -0.1 -0.0078959 -0.0113 -0.125 -0.088555 -0.1766 -0.1645 -0.8153 3555406 ACon1_001969 CON1c2ccccc2[C@@]3(C=C(O)C(=O)N4/C(=C/c5cnc[nH]5)/C(=O)N[C@]143)C(C)(C)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C06 compound treatment 0.545 0.59039 0.8735 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.6715 0.7437 3616121 ACon1_001970 CCCCCC(CC(O)CC(=O)OC(CCCCC)CC(CC(=O)O)OC1OC(CO)C(O)C(O)C1O)OC2OC(CO)C(O)C(O)C2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C07 compound treatment -0.545 -0.49961 -0.7392 -0.059 0.033104 0.0475 0.063 0.099445 0.1983 -0.2849 -0.3715 3616123 ACon1_001971 C/C=C(/C)\C(=O)O[C@H]1[C@H](OC(=O)/C=C/c2ccccc2)[C@@]3([C@H](O)O[C@@]45CCC6[C@@]7(C)CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O[C@@H]%11OC[C@](O)(CO)[C@H]%11O)[C@H]8O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O)[C@H]%12O)C(=O)O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)C[C@H]3O)C4CC1(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C08 compound treatment 0.739 0.78439 1.1605 0.118 0.2101 0.3016 0.267 0.30345 0.605 1.1935 0.8886 3616129 ACon1_001972 CCCC(O)/C(=C/C1=C(C(=O)CC(CC(=O)O)OC(=O)N)C(=O)c2cccc(O)c2C1=O)/CC(C(=O)O)[N+](C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C09 compound treatment -0.409 -0.36361 -0.538 0.188 0.2801 0.4021 0.059 0.095445 0.1903 0.0314 0.045 3616135 ACon1_001973 O[C@H]1[C@@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc3ccc(C(=O)CCc4ccc(O)cc4)c(O)c3)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C10 compound treatment -0.5 -0.45461 -0.6726 -0.45 -0.3579 -0.5137 -0.526 -0.48955 -0.9761 -1.2485 -0.9664 1076495 ACon1_001974 CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C11 mock treatment -0.033 0.012386 0.0183 -0.217 -0.1249 -0.1793 -0.143 -0.10655 -0.2125 -0.2156 -0.7738 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C12 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.15 0.18645 0.3718 0.3297 0.8238 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C13 compound treatment -0.238 -0.19261 -0.285 -0.105 -0.012896 -0.0185 -0.158 -0.12155 -0.2424 -0.3152 -0.8414 3616143 ACon1_001975 C/C(=C/CCC(CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(OC6OC(CO)C(O)C(O)C6O)C4(C)C)/COC7OC(CO)C(O)C(O)C7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C14 compound treatment 0.095 0.14039 0.2077 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.336 0.9 3616150 ACon1_001976 CCCCCCC(=O)OC1OC(CO)C(O)C2OCC(COC12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C15 mock treatment -0.136 -0.090614 -0.1341 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.1793 0.446 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C16 mock treatment 0.039 0.084386 0.1249 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1904 0.9721 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C17 compound treatment -0.5 -0.45461 -0.6726 -0.167 -0.074896 -0.1075 0.0 0.036445 0.0727 -0.4085 -0.5963 3616151 ACon1_001977 C/C=C(/C)\C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]6O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@@H](OC(=O)C)[C@@H](O)[C@@]12COC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C18 compound treatment 0.565 0.61039 0.9031 0.176 0.2681 0.3849 0.133 0.16945 0.3379 0.9387 0.9041 3557642 ACon1_001978 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@H](O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@@]78OC[C@]9(C8CC(C)(C)C[C@@H]9OC(=O)C)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C19 compound treatment -0.174 -0.12861 -0.1903 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.0573 0.1926 1147 ACon1_001979 COc1c2ccoc2cc3oc(=O)ccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C20 compound treatment 0.087 0.13239 0.1959 -0.143 -0.050896 -0.0731 0.0 0.036445 0.0727 0.1129 0.5099 3558157 ACon1_001980 COc1cc(O)c2C(=O)[C@H](O)[C@H](Oc2c1)c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C21 compound treatment -0.25 -0.20461 -0.3027 0.353 0.4451 0.6389 0.235 0.27145 0.5412 0.5066 0.5689 3616160 ACon1_001981 CC1OC(OC2C(O)C(O)C(C)OC2OC3C(O)C(O)C(CO)OC3OC4C(O)C(OC(OC5CCC6(C)C(CCC7(C)C6CCC89OCC%10(CCC(C)(C)CC%109)C(O)CC87C)C5(C)C)C4OC%11OC(CO)C(O)C(O)C%11O)C(=O)O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C22 compound treatment 0.043 0.088386 0.1308 -0.3 -0.2079 -0.2984 -0.105 -0.068555 -0.1367 -0.1757 -0.4973 3558367 ACon1_001982 C[C@@H]1C[C@H]2OC[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCc4ccoc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C23 compound treatment -0.357 -0.31161 -0.461 -0.273 -0.1809 -0.2597 -0.333 -0.29655 -0.5913 -0.7575 -0.9546 3616165 ACon1_001983 COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2OC3C4O[C@]4(CO)[C@@H]5[C@H]3C=COC5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 C24 compound treatment -0.4 -0.35461 -0.5247 -0.043 0.049104 0.0705 0.0 0.036445 0.0727 -0.2203 -0.4122 3557295 ACon1_001984 C/C=C/C1=CC(=O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D01 compound treatment -0.333 -0.28761 -0.4255 -0.118 -0.025896 -0.0372 -0.389 -0.35255 -0.703 -0.673 -0.8182 3616143 ACon1_001985 C/C(=C/CCC(CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(OC6OC(CO)C(O)C(O)C6O)C4(C)C)/COC7OC(CO)C(O)C(O)C7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D02 compound treatment -0.115 -0.069614 -0.103 -0.333 -0.2409 -0.3458 0.125 0.16145 0.3219 -0.0733 -0.1515 3559089 ACon1_001986 OC1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)OC3COC(=O)c4cc(O)c(O)c(O)c4-c5c(O)c(O)c(O)cc5C(=O)O[C@@H]1[C@@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D03 compound treatment 0.0 0.045386 0.0672 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.2035 0.8677 3616174 ACon1_001987 OCC1OC(C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c3c(O)cc(O)c(C(=O)c4ccc(O)cc4)c3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D04 compound treatment 0.069 0.11439 0.1692 0.059 0.1511 0.2169 0.125 0.16145 0.3219 0.4088 0.9654 3559657 ACon1_001988 COc1cc(O)c(C(=O)CCc2ccc(OC)c(OC)c2)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D05 compound treatment 0.815 0.86039 1.273 0.197 0.2891 0.415 0.563 0.59945 1.1952 1.6646 0.9275 3616180 ACon1_001989 CC1C2C(CC3C4CC(O[C@@H]5O[C@H](C)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)C7CC(O)CCC7(C)C4CCC23C)OC81OCC(C)CC8O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D06 compound treatment 0.431 0.47639 0.7048 0.375 0.4671 0.6705 0.549 0.58545 1.1673 1.468 0.9661 3559746 ACon1_001990 COc1cc2N3[C@H]4[C@H]5[C@H]6C[C@@H]7N(CC[C@@]74c2cc1OC)CC6=CCO[C@H]5CC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D07 compound treatment -0.346 -0.30061 -0.4448 0.0 0.092104 0.1322 -0.136 -0.099555 -0.1985 -0.2951 -0.5846 3553158 ACon1_001991 C[C@H]1OC(=O)[C@@]23C(=C)[C@]4(C)OC(=O)[C@@]31O[C@]5([C@@H]4O)C(=C)[C@@]6(CC[C@]25C)C=CC(=O)OC6(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D08 compound treatment 0.094 0.13939 0.2062 -0.048 0.044104 0.0633 0.0 0.036445 0.0727 0.1976 0.8679 3559359 ACon1_001992 O[C@@H]1CO[C@@H](O[C@@H](CCc2ccc(O)c(O)c2)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D09 compound treatment 1.129 1.1744 1.6365 0.276 0.3681 0.5284 0.55 0.58645 1.1693 1.925 0.9257 3616190 ACon1_001993 C/C=C/[C@H]1[C@@H](C=C(C)[C@H]2CC[C@H](C)C[C@H]12)C(=O)c3c(O)c(c[nH]c3=O)c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D10 compound treatment -0.4 -0.35461 -0.5247 -0.045 0.047104 0.0676 0.105 0.14145 0.282 -0.1011 -0.1686 3554007 ACon1_001994 CC1CC2C=CC3COC(=O)C3(C)C2CC1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D11 mock treatment -0.167 -0.12161 -0.1799 0.13 0.2221 0.3188 -0.19 -0.15355 -0.3062 -0.0966 -0.2024 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D12 mock treatment 0.333 0.37839 0.5598 0.143 0.2351 0.3375 0.0 0.036445 0.0727 0.56 0.8515 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D13 compound treatment -0.045 3.8632E-4 6.0E-4 0.0 0.092104 0.1322 -0.235 -0.19855 -0.3959 -0.1519 -0.3639 3559637 ACon1_001995 COC(=O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(OC(=O)C)C(C)(C)C5CCC4(C)C3(C)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D14 compound treatment 0.0 0.045386 0.0672 -0.03 0.062104 0.0891 0.25 0.28645 0.5711 0.42 0.7217 3079231 ACon1_001996 CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]4(C)[C@@H]3CC[C@@]5(C)[C@@H](OC(=O)[C@H]6O[C@]654)c7ccoc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D15 mock treatment -0.071 -0.025614 -0.0379 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.2403 0.6865 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D16 mock treatment -0.037 0.0083863 0.0124 0.053 0.1451 0.2083 0.063 0.099445 0.1983 0.2419 0.8404 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D17 compound treatment 0.25 0.29539 0.437 0.233 0.3251 0.4667 -0.059 -0.022555 -0.045 0.4958 0.7735 2838 ACon1_001997 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D18 compound treatment -1.2 -1.1546 -1.7083 -0.897 -0.8049 -1.1554 -0.71 -0.67355 -1.343 -2.4287 -0.9869 3559519 ACon1_001998 C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C(=O)O)[C@@]1(C)CCc3ccoc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D19 compound treatment -0.406 -0.36061 -0.5335 0.227 0.3191 0.4581 -0.091 -0.054555 -0.1088 -0.1064 -0.1495 1054601 ACon1_001999 Cc1cc2c3ccccc3[nH]c2c4C=CC(C)(C)Oc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D20 compound treatment 0.586 0.63139 0.9342 0.381 0.4731 0.6791 0.667 0.70345 1.4026 1.7412 0.9583 3559588 ACon1_002000 OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C/C(=C\CC1)/C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D21 compound treatment -0.583 -0.53761 -0.7954 -0.591 -0.4989 -0.7161 -0.227 -0.19055 -0.3799 -1.0921 -0.9615 3559469 ACon1_002001 CC1(C)CC2C1[C@@H](O)C/C(=C/CCC2=C)/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D22 compound treatment -0.088 -0.042614 -0.063 -0.038 0.054104 0.0777 -0.158 -0.12155 -0.2424 -0.1315 -0.5015 3557446 ACon1_002002 C[C@@]12C[C@H](O)C3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)C2CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D23 compound treatment -0.276 -0.23061 -0.3412 -0.375 -0.2829 -0.4061 -0.3 -0.26355 -0.5255 -0.7348 -0.9842 3559627 ACon1_002003 CCCCCCCCC#CCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 D24 compound treatment 0.425 0.47039 0.696 -0.455 -0.3629 -0.5209 0.474 0.51045 1.0178 0.6887 0.5145 3557443 ACon1_002004 C[C@@]12C[C@H](O)C3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E01 mock treatment 0.105 0.15039 0.2225 -0.278 -0.1859 -0.2668 -0.187 -0.15055 -0.3002 -0.1989 -0.4332 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E02 mock treatment -0.1 -0.054614 -0.0808 -0.053 0.039104 0.0561 -0.133 -0.096555 -0.1925 -0.1254 -0.58 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E03 compound treatment -0.3 -0.25461 -0.3767 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 -0.1506 -0.39 3557620 ACon1_002005 COC(=O)C(=C)[C@]1(O[C@]2(C)CC1=O)[C@H](C[C@@]3(C)OC(=O)/C(=C/C)/[C@]3(O)CC2)OC(=O)C(=C)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E04 compound treatment 0.0 0.045386 0.0672 0.188 0.2801 0.4021 -0.071 -0.034555 -0.0689 0.2311 0.5591 3616208 ACon1_002006 OCC1OC(OC2OC=C(C(CC(=O)O)C2C=C)C(=O)O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E05 compound treatment 0.217 0.26239 0.3882 -0.118 -0.025896 -0.0372 -0.25 -0.21355 -0.4258 -0.0432 -0.0748 3616212 ACon1_002007 OC1C(O)C(COC(=O)/C=C/c2ccc(O)cc2)OC(OC(=O)/C=C/c3ccc(O)c(O)c3)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E06 compound treatment 0.316 0.36139 0.5347 0.294 0.3861 0.5542 0.0 0.036445 0.0727 0.6706 0.867 3558000 ACon1_002008 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccccc6)[C@H](OC(=O)/C=C/c7ccccc7)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E07 compound treatment -0.095 -0.049614 -0.0734 -0.176 -0.083896 -0.1204 -0.133 -0.096555 -0.1925 -0.2231 -0.9347 3555029 ACon1_002009 COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC5OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C5O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E08 compound treatment 0.15 0.19539 0.2891 0.176 0.2681 0.3849 0.071 0.10745 0.2142 0.5128 0.9733 3616218 ACon1_002010 CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(oc3c2)c5ccc(O)cc5)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E09 mock treatment 0.158 0.20339 0.3009 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.3898 0.9019 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E10 mock treatment 0.05 0.095386 0.1411 -0.056 0.036104 0.0518 -0.118 -0.081555 -0.1626 0.0175 0.0791 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E11 compound treatment 0.095 0.14039 0.2077 0.0 0.092104 0.1322 0.111 0.14745 0.294 0.366 0.9544 3616221 ACon1_002011 COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@H]4[C@H](O)[C@@H]5O[C@]5(CO)[C@H]43)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E12 compound treatment 0.107 0.15239 0.2255 0.056 0.1481 0.2126 0.211 0.24745 0.4934 0.5378 0.923 3616227 ACon1_002012 C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E13 compound treatment 0.056 0.10139 0.15 0.0 0.092104 0.1322 0.118 0.15445 0.3079 0.3407 0.928 3616231 ACon1_002013 C/C(=C/CC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C4(C)C)/CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E14 compound treatment -0.053 -0.0076137 -0.0113 0.158 0.2501 0.359 0.067 0.10345 0.2063 0.3199 0.7722 3614428 ACon1_002014 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC(C(C)(C)O)C3(C)CCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E15 compound treatment -0.105 -0.059614 -0.0882 0.125 0.2171 0.3116 0.188 0.22445 0.4475 0.3874 0.7012 3616237 ACon1_002015 CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1Oc3cc(O)cc(O)c3C(=O)c4cccc(O)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E16 compound treatment 0.211 0.25639 0.3793 0.25 0.3421 0.4911 0.133 0.16945 0.3379 0.6976 0.9873 3616246 ACon1_002016 CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)OC91CCC(C)CN9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E17 mock treatment 0.2 0.24539 0.3631 0.188 0.2801 0.4021 0.067 0.10345 0.2063 0.5608 0.9675 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E18 mock treatment 0.105 0.15039 0.2225 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.2956 0.9265 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E19 compound treatment -0.409 -0.36361 -0.538 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 -0.2412 -0.4426 3616250 ACon1_002017 COc1cc(cc(O)c1OC)c2cc(O)c(OC)c(OC)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E20 compound treatment 0.048 0.093386 0.1382 -0.118 -0.025896 -0.0372 -0.059 -0.022555 -0.045 0.0323 0.2157 3554291 ACon1_002018 CCCCCCCC(=O)OC1C(OC(=O)/C(=C/C)/C)C(=C2C3OC(=O)C(C)(O)C3(O)C(CC(C)(OC(=O)C)C12)OC(=O)CCC)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E21 compound treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.206 0.8639 3616255 ACon1_002019 CC[C@H]1C(=O)CC2C3CCC4C[C@@H](O)[C@]5(O)C[C@]4(CO5)C3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E22 compound treatment 0.0 0.045386 0.0672 -0.235 -0.1429 -0.2051 -0.062 -0.025555 -0.051 -0.1091 -0.4918 3558178 ACon1_002020 CC1(O)CCCC2(C)CCC(CC12)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E23 compound treatment 0.048 0.093386 0.1382 0.222 0.3141 0.4509 0.0 0.036445 0.0727 0.382 0.8007 3558962 ACon1_002021 C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 E24 compound treatment -1.893 -1.8476 -2.7336 -1.053 -0.9609 -1.3793 -1.158 -1.1216 -2.2363 -3.6657 -0.9668 3616265 ACon1_002022 CC(C)c1cc(O)c(C)c(c1O)c2c(C)c(O)cc(C(C)C)c2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F01 mock treatment 0.2 0.24539 0.3631 -0.278 -0.1859 -0.2668 0.0 0.036445 0.0727 0.0975 0.2136 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F02 mock treatment -0.105 -0.059614 -0.0882 0.0 0.092104 0.1322 0.059 0.095445 0.1903 0.1353 0.5456 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F03 compound treatment -0.103 -0.057614 -0.0852 0.393 0.4851 0.6963 -0.286 -0.24955 -0.4976 0.0655 0.0762 3616267 ACon1_002023 C[C@H]1O[C@@H](OC2CC3C(=CC2(C)C=C)CCC4C(C)(C)C(CCC34C)O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F04 compound treatment -0.75 -0.70461 -1.0425 -0.625 -0.5329 -0.7649 -0.286 -0.24955 -0.4976 -1.3308 -0.9605 3559767 ACon1_002024 COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2OC)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F05 compound treatment -0.13 -0.084614 -0.1252 -0.059 0.033104 0.0475 0.067 0.10345 0.2063 0.0742 0.3019 3616273 ACon1_002025 C[C@H]1O[C@@H](OC(C)(CC/C=C(\C)/C(=O)O)C=C)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F06 compound treatment 0.429 0.47439 0.7019 0.313 0.4051 0.5815 0.067 0.10345 0.2063 0.86 0.9203 1020610 ACon1_002026 Oc1ccc2oc(cc(=O)c2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F07 compound treatment 1.0 1.0454 1.5467 0.706 0.7981 1.1456 0.313 0.34945 0.6968 1.9567 0.9559 3616280 ACon1_002027 CC(=CCCC(C)(O)C1Cc2cc(cc(CC=C(C)C)c2O1)C(=O)O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F08 compound treatment 0.182 0.22739 0.3364 -0.187 -0.094896 -0.1362 -0.2 -0.16355 -0.3261 -0.0727 -0.149 3616283 ACon1_002028 CCCCOC(=O)C(N)CCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F09 mock treatment 0.091 0.13639 0.2018 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2348 0.9319 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F10 mock treatment 0.074 0.11939 0.1766 -0.238 -0.1459 -0.2094 0.0 0.036445 0.0727 0.023 0.0812 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F11 compound treatment 0.045 0.090386 0.1337 0.158 0.2501 0.359 0.059 0.095445 0.1903 0.3944 0.9219 3559302 ACon1_002029 CC(C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C7CC(=C(C)C(=O)O7)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F12 compound treatment 0.057 0.10239 0.1515 -0.227 -0.1349 -0.1936 -0.4 -0.36355 -0.7249 -0.4429 -0.5786 3553842 ACon1_002030 CC1(C)[C@@H]2CC[C@]3(C2)[C@H](CC[C@@H]3C1=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F13 compound treatment 0.0 0.045386 0.0672 0.211 0.3031 0.4351 -0.059 -0.022555 -0.045 0.264 0.5966 3559459 ACon1_002031 CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F14 compound treatment -0.211 -0.16561 -0.245 -1.118 -1.0259 -1.4726 0.125 0.16145 0.3219 -0.8058 -0.5277 3558542 ACon1_002032 COc1cc(/C=C/CO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F15 compound treatment 0.074 0.11939 0.1766 0.0 0.092104 0.1322 0.05 0.086445 0.1724 0.2778 0.9923 3553373 ACon1_002033 CC(=O)OC[C@@]12CCC(=C[C@H]2O[C@@H]3[C@H](O)[C@@H](OC(=O)C)[C@@]1(C)[C@@]43CO4)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F16 compound treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.3591 0.8821 3559439 ACon1_002034 C/C=C(/C)\C(=O)OC1Cc2c(OC1(C)C)ccc3ccc(=O)oc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F17 mock treatment 0.136 0.18139 0.2684 0.176 0.2681 0.3849 0.133 0.16945 0.3379 0.5722 0.9897 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F18 mock treatment -0.273 -0.22761 -0.3368 0.059 0.1511 0.2169 -0.067 -0.030555 -0.0609 -0.1044 -0.2576 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F19 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.0799 0.4986 3559364 ACon1_002035 COc1cc2[nH]c3ccccc3c2cc1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F20 compound treatment 0.19 0.23539 0.3483 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.5496 0.9147 1308020 ACon1_002036 COc1ccc(cc1)c2cc(=O)c3ccccc3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F21 compound treatment 0.25 0.29539 0.437 0.167 0.2591 0.3719 -0.125 -0.088555 -0.1766 0.3651 0.6081 1112402 ACon1_002037 COc1ccc2ccc(=O)oc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F22 compound treatment 1.464 1.5094 1.8291 1.174 1.2661 1.6778 0.353 0.38945 0.7765 2.473 0.9509 3557454 ACon1_002038 C[C@@]12CCC3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)C2CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F23 compound treatment -0.143 -0.097614 -0.1444 0.158 0.2501 0.359 -0.062 -0.025555 -0.051 0.0945 0.242 3559628 ACon1_002039 CCCCCCCCC#CCCCCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 F24 compound treatment 0.743 0.78839 1.1665 0.381 0.4731 0.6791 0.263 0.29945 0.5971 1.4103 0.9555 3557444 ACon1_002040 C[C@@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C2CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G01 compound treatment 0.182 0.22739 0.3364 0.632 0.7241 1.0394 0.118 0.15445 0.3079 0.9721 0.8565 3616293 ACon1_002041 CCC1CN2CCC3(C2CC1/C(=C/OC)/C(=O)OC)C(=O)Nc4cccc(O)c43 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G02 compound treatment -0.81 -0.76461 -1.1313 -0.471 -0.3789 -0.5439 -0.533 -0.49655 -0.9901 -1.5388 -0.9625 3558908 ACon1_002042 CC1(C)CCC[C@@]2(C)C1CC(=O)c3cc(O)c(O)cc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G03 mock treatment 0.318 0.36339 0.5376 0.353 0.4451 0.6389 0.133 0.16945 0.3379 0.8744 0.9706 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G04 mock treatment -0.217 -0.17161 -0.2539 0.167 0.2591 0.3719 0.333 0.36945 0.7366 0.4934 0.5715 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G05 compound treatment -0.176 -0.13061 -0.1932 -0.115 -0.022896 -0.0329 0.125 0.16145 0.3219 0.0553 0.1467 3557720 ACon1_002043 COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(oc2c1)c6ccc(O)c(O)c6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G06 compound treatment 0.478 0.52339 0.7744 1.588 1.6801 1.885 2.467 2.5034 2.9541 3.2409 0.9031 3616299 ACon1_002044 COC(=O)Cc1c(oc2cc(C)cc(O)c2c1=O)C(=CC(=O)O)Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G07 compound treatment 0.583 0.62839 0.9297 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.8009 0.7939 3616301 ACon1_002045 O[C@H]1[C@@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc3ccc(C(=O)/C=C/c4ccccc4)c(O)c3)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G08 compound treatment 0.273 0.31839 0.4711 0.333 0.4251 0.6102 0.2 0.23645 0.4714 0.8965 0.9921 3616305 ACon1_002046 CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G09 compound treatment 0.269 0.31439 0.4652 0.176 0.2681 0.3849 0.765 0.80145 1.598 1.4134 0.8274 3553481 ACon1_002047 CC(C)(O)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G10 compound treatment 0.423 0.46839 0.693 0.15 0.2421 0.3475 0.111 0.14745 0.294 0.7705 0.9293 3616309 ACon1_002048 CC1OC(OC2C(O)C(O)C(OC(=O)[C@@]34CCC(C)(C)CC4C5=CCC6[C@@]7(C)CC[C@H](OC8OC(C)C(OC9OCC(O)(COC%10OCC(O)C(OC%11OCC(OC%12OCC(O)(CO)C%12O)C(O)C%11O)C%10O)C9O)C(O)C8O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)CC3)OC2CO)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G11 compound treatment 0.0 0.045386 0.0672 0.105 0.1971 0.2829 0.059 0.095445 0.1903 0.312 0.8977 3558718 ACon1_002049 COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G12 compound treatment -0.172 -0.12661 -0.1873 0.136 0.2281 0.3274 0.0 0.036445 0.0727 0.1228 0.3198 3616313 ACon1_002050 CC1OC(OC2C(O)C(O)C(COC3OCC(O)C(O)C3O)OC2OC(=O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(CO)C(OC%10OC(C(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(=O)O)C(O)C9O)C(C)(CO)C8CCC7(C)C6(C)CC4)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G13 compound treatment 0.353 0.39839 0.5894 0.222 0.3141 0.4509 0.529 0.56545 1.1274 1.2516 0.9272 3616315 ACon1_002051 C[C@@H]1C[C@@H](OC(=O)C)C2[C@]3(C)CCC[C@]2(COC3=O)[C@@]1(O)CCc4ccoc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G14 compound treatment 1.381 1.4264 1.786 1.0 1.0921 1.5677 0.933 0.96945 1.933 3.0522 0.9964 3616319 ACon1_002052 C/C=C\C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)\C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G15 compound treatment 0.136 0.18139 0.2684 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.4752 0.9841 3616320 ACon1_002053 C[C@@H]([C@H]1CC[C@](C)(O1)C=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G16 compound treatment 0.25 0.29539 0.437 0.235 0.3271 0.4695 0.125 0.16145 0.3219 0.7093 0.9882 3616324 ACon1_002054 CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)OC81CCC(C)CN8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G17 compound treatment 0.429 0.47439 0.7019 0.286 0.3781 0.5428 0.133 0.16945 0.3379 0.9137 0.9623 3616327 ACon1_002055 COc1cc(CC(CO)C(CO)Cc2cc(OC)c(O)c(c2)c3cc(CC(CO)C(CO)Cc4ccc(O)c(OC)c4)cc(OC)c3O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G18 compound treatment 0.435 0.48039 0.7108 0.313 0.4051 0.5815 0.125 0.16145 0.3219 0.9319 0.9577 3553093 ACon1_002056 C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]25[C@@H](/C=C/C[C@H](C)\C=C(/C)\[C@@H](O)C(=O)\C=C\C5=O)[C@@H]6O[C@@]61C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G19 mock treatment 0.087 0.13239 0.1959 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.3772 0.8615 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G20 mock treatment 0.087 0.13239 0.1959 0.053 0.1451 0.2083 0.067 0.10345 0.2063 0.3524 0.9996 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G21 compound treatment -0.167 -0.12161 -0.1799 -0.611 -0.5189 -0.7449 -0.176 -0.13955 -0.2783 -0.6946 -0.852 3616329 ACon1_002057 CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G22 compound treatment -0.08 -0.034614 -0.0512 0.05 0.1421 0.204 0.0 0.036445 0.0727 0.1302 0.5849 3616332 ACon1_002058 OC1COC(OCC2OC(O[C@H](C#N)c3ccccc3)C(O)C(O)C2O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G23 compound treatment -0.125 -0.079614 -0.1178 -0.053 0.039104 0.0561 0.118 0.15445 0.3079 0.1422 0.4252 3616337 ACon1_002059 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C)/C1CC(=O)OCC(O)c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 G24 compound treatment -0.964 -0.91861 -1.3591 -0.19 -0.097896 -0.1405 -0.632 -0.59555 -1.1875 -1.5514 -0.857 3616341 ACon1_002060 COc1c(O)c(C(=O)/C=C\c2ccccc2)c(OC)c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H01 compound treatment -0.304 -0.25861 -0.3826 -0.278 -0.1859 -0.2668 -0.176 -0.13955 -0.2783 -0.5356 -0.9861 3616345 ACon1_002061 CC1CCC2(C)C(CC(O)C(O)C32CO3)C1(C)CCC4=CC(O)OC4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H02 compound treatment 0.423 0.46839 0.693 -0.022 0.070104 0.1006 0.563 0.59945 1.1952 1.1483 0.8289 3559239 ACon1_002062 O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@H]1OC(=O)c4cc(O)c(O)c(O)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H03 mock treatment 0.321 0.36639 0.5421 0.579 0.6711 0.9633 0.235 0.27145 0.5412 1.1816 0.9601 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H04 mock treatment 0.103 0.14839 0.2195 0.105 0.1971 0.2829 0.063 0.099445 0.1983 0.4046 0.9884 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H05 compound treatment 0.083 0.12839 0.19 0.158 0.2501 0.359 0.111 0.14745 0.294 0.4867 0.9706 3616347 ACon1_002063 CC(CC/C=C(\C)/C(=O)O)C1CC(O)C2(C)C3CCC4C5(CC35CC(O)C12C)CCC(OC6OCC(O)C(O)C6O)C4(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H06 compound treatment 1.367 1.4124 1.7785 0.905 0.9971 1.4313 0.789 0.82545 1.6459 2.8034 0.9961 450 ACon1_002064 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H07 compound treatment 0.03 0.075386 0.1115 0.182 0.2741 0.3935 -0.048 -0.011555 -0.023 0.2783 0.6793 3616351 ACon1_002065 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC(=O)[C@@]34CCC(C)(C)CC4C5=CCC6[C@@]7(C)CC[C@H](OC8OC(CO)C(OC9OCC(O)C(O)C9O)C(O)C8O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)CC3O)O[C@H]2CO)[C@H](O)[C@H](O)[C@H]1O[C@H]%10OC[C@](O)(CO)[C@H]%10O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H08 compound treatment -0.437 -0.39161 -0.5794 -0.19 -0.097896 -0.1405 -0.19 -0.15355 -0.3062 -0.5924 -0.8839 3551814 ACon1_002066 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccc(O)cc3)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H09 compound treatment -0.158 -0.11261 -0.1666 0.043 0.1351 0.1939 -0.217 -0.18055 -0.36 -0.1921 -0.435 3553447 ACon1_002067 CC(C)(C1CC[C@@]2(C)O[C@](C)(CCC2[C@@]1(C)CC(=O)O)C=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H10 compound treatment -0.283 -0.23761 -0.3516 -0.344 -0.2519 -0.3616 -0.048 -0.011555 -0.023 -0.425 -0.8419 3557584 ACon1_002068 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@@](C)(CCC[C@]12C)C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H11 compound treatment -0.032 0.013386 0.0198 0.037 0.1291 0.1853 0.333 0.36945 0.7366 0.5437 0.7156 2321 ACon1_002069 COc1ccc2CC3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H12 compound treatment -0.35 -0.30461 -0.4507 -0.5 -0.4079 -0.5855 -0.368 -0.33155 -0.6611 -0.9799 -0.9884 3553497 ACon1_002070 CC(C)[C@]1(O)CC[C@]2(C)CC=C(C)C[C@H](O)[C@@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H13 compound treatment 0.227 0.27239 0.403 0.278 0.3701 0.5313 0.118 0.15445 0.3079 0.7172 0.9764 3187885 ACon1_002071 CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@](O)(CC)[C@H](C)O2)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc3ccc(C)c(O)c3C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H14 compound treatment 0.25 0.29539 0.437 0.167 0.2591 0.3719 0.118 0.15445 0.3079 0.6449 0.9901 3559539 ACon1_002072 C[C@H]1CCC2OC32CC4(O)OC(=O)C(=C4[C@@H](OC(=O)C(=C)C)[C@]13C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H15 compound treatment -0.103 -0.057614 -0.0852 0.05 0.1421 0.204 0.059 0.095445 0.1903 0.1784 0.6117 3616359 ACon1_002073 CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@H]2N=C1/C(=C/3\N=C(/C=C/4\N=C(/C(=C\5/[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@@]2(C)N5[Co+]C#N)/C)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)/C)OP(=O)(O)O[C@@H]6[C@H](O)[C@@H](O[C@H]6CO)n7cnc8cc(C)c(C)cc78 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H16 compound treatment -0.154 -0.10861 -0.1607 -0.158 -0.065896 -0.0946 -0.187 -0.15055 -0.3002 -0.3207 -0.9075 3559651 ACon1_002074 COc1ccc2C(=O)/C(=C(\O)/c3ccccc3)/Oc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H17 compound treatment 0.44 0.48539 0.7182 0.105 0.1971 0.2829 0.294 0.33045 0.6589 0.9584 0.9444 3557456 ACon1_002075 C[C@H](CCC(=O)O)[C@H]1CCC2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C=C[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H18 compound treatment 0.613 0.65839 0.9741 0.143 0.2351 0.3375 0.222 0.25845 0.5153 1.0548 0.9152 3559549 ACon1_002076 C/C=C(/CO)\C(=O)O[C@@H]1CC[C@H]2C(=O)c3occ(C)c3C[C@]2(C)[C@H]1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H19 mock treatment 0.138 0.18339 0.2713 0.143 0.2351 0.3375 0.091 0.12745 0.2541 0.4982 0.9923 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H20 mock treatment -0.081 -0.035614 -0.0527 -0.174 -0.081896 -0.1176 -0.136 -0.099555 -0.1985 -0.2129 -0.8997 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H21 compound treatment -1.436 -1.3906 -2.0575 0.045 0.1371 0.1968 -0.241 -0.20455 -0.4079 -1.3097 -0.6217 3559433 ACon1_002077 CC#CCc1cc2ccccc2c(=O)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H22 compound treatment 0.771 0.81639 1.2079 0.727 0.8191 1.1758 0.571 0.60745 1.2112 2.0755 0.9999 3557447 ACon1_002078 CC(=O)[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H23 compound treatment -0.226 -0.18061 -0.2672 -0.162 -0.069896 -0.1003 0.0 0.036445 0.0727 -0.1703 -0.578 3063892 ACon1_002079 COc1cc2ccc(=O)oc2cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 H24 compound treatment -0.312 -0.26661 -0.3945 -0.133 -0.040896 -0.0587 -0.16 -0.12355 -0.2464 -0.4039 -0.8616 3559653 ACon1_002080 O/C(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c2ccc(O)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I01 compound treatment 0.944 0.98939 1.4639 3.053 3.1451 2.3036 2.313 2.3494 2.8946 3.8464 0.9668 3616365 ACon1_002081 C[C@]1(CN2C3C4C(O)[C@H]5C(O)C6[C@]73CC(=O)C1)C7[C@@H]2C[C@@]46CC5=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I02 compound treatment 0.053 0.098386 0.1456 -0.053 0.039104 0.0561 -0.067 -0.030555 -0.0609 0.0813 0.4853 3616368 ACon1_002082 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(O)C(O)C6O)C(=O)O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)OC7OC(CO)C(O)C(O)C7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I03 compound treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.125 0.16145 0.3219 0.3499 0.8881 3558097 ACon1_002083 COc1cc(C[C@@H]2[C@@H](Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)COC2=O)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I04 compound treatment 0.789 0.83439 1.2345 0.25 0.3421 0.4911 0.267 0.30345 0.605 1.3456 0.9217 3559868 ACon1_002084 OC1C2NCCc3cc4OCOc4c(-c5ccccc15)c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I05 mock treatment 0.053 0.098386 0.1456 -0.062 0.030104 0.0432 -0.067 -0.030555 -0.0609 0.0738 0.4512 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I06 mock treatment -0.083 -0.037614 -0.0557 0.294 0.3861 0.5542 -0.067 -0.030555 -0.0609 0.2527 0.4509 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I07 compound treatment -0.227 -0.18161 -0.2687 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 -0.0833 -0.2941 3616375 ACon1_002085 CC(=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)C1CC(O)C3[C@@]2(C)CCC4C(C)(C)[C@@H](O)C[C@@H](O)[C@@]43C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I08 compound treatment 0.0 0.045386 0.0672 0.063 0.1551 0.2226 -0.056 -0.019555 -0.039 0.1448 0.6141 3616379 ACon1_002086 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I09 compound treatment 0.048 0.093386 0.1382 -0.118 -0.025896 -0.0372 -0.067 -0.030555 -0.0609 0.0231 0.1488 3558841 ACon1_002087 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@@H]1O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I10 compound treatment -0.1 -0.054614 -0.0808 -0.278 -0.1859 -0.2668 -0.062 -0.025555 -0.051 -0.2301 -0.812 3616383 ACon1_002088 CCCCCC(=O)Cc1cc(O)c(O)c2Oc3c(CCCCC)c(C(=O)O)c(O)cc3OC(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I11 compound treatment -0.048 -0.0026137 -0.0039 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.1625 0.723 3616384 ACon1_002089 OCC12OC2C(O)C3C=COC(OC4OC(COC(=O)/C=C/c5ccccc5)C(O)C(O)C4O)C31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I12 compound treatment -0.033 0.012386 0.0183 0.05 0.1421 0.204 -0.105 -0.068555 -0.1367 0.0494 0.2008 3616386 ACon1_002090 CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CCC4C3CC[C@]5(C)[C@@H](CC[C@]45O)C6=CC(=O)OC6)C2)O[C@@H](C)[C@@H]1O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I13 compound treatment 0.211 0.25639 0.3793 0.368 0.4601 0.6605 0.278 0.31445 0.627 0.9623 0.9755 3616388 ACon1_002091 CC(=C)C(=O)O[C@H]1C[C@@]2(C)O[C@@H]2[C@H]3O[C@H]3C(=C)[C@@H](O)[C@H]4OC(=O)C(=C)[C@@H]41 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I14 compound treatment -0.053 -0.0076137 -0.0113 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.0347 0.2373 3558106 ACon1_002092 OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(coc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I15 compound treatment -0.053 -0.0076137 -0.0113 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1118 0.7389 3616390 ACon1_002093 CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1Oc3cc(O)cc(O)c3C(=O)c4cc(O)cc(O)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I16 compound treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 0.031 0.3031 959 ACon1_002094 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I17 compound treatment 0.053 0.098386 0.1456 0.0 0.092104 0.1322 0.214 0.25045 0.4994 0.4487 0.836 3557761 ACon1_002095 OCC1OC(OCC2OC(NCCc3ccc(O)cc3)C(O)C(O)C2O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I18 compound treatment -0.25 -0.20461 -0.3027 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 -0.1336 -0.3978 3553773 ACon1_002096 CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)C(O)[C@](NC2=O)(OC)C(=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I19 compound treatment -0.381 -0.33561 -0.4966 -0.05 0.042104 0.0604 -0.187 -0.15055 -0.3002 -0.4251 -0.7287 3616392 ACon1_002097 Cc1cc(O)c(O)c(c1)C(=O)C(=O)c2c(O)cc(O)cc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I20 compound treatment -0.1 -0.054614 -0.0808 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0716 0.4186 3552073 ACon1_002098 C/C=C/C=C/C(=O)C1=C(O)C(=C(O)C(C)(O)C1=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I21 mock treatment 0.087 0.13239 0.1959 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.3085 0.9835 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I22 mock treatment 0.1 0.14539 0.2151 0.053 0.1451 0.2083 -0.125 -0.088555 -0.1766 0.1425 0.41 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I23 compound treatment 0.083 0.12839 0.19 0.056 0.1481 0.2126 -0.056 -0.019555 -0.039 0.2099 0.7295 3616393 ACon1_002099 C/C=C\1/C(CC(=O)OCCc2ccc(O)c(O)c2)C(=COC1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 I24 compound treatment -0.167 -0.12161 -0.1799 -0.048 0.044104 0.0633 -0.15 -0.11355 -0.2264 -0.1981 -0.669 3553755 ACon1_002100 CC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J01 compound treatment -0.526 -0.48061 -0.7111 -0.111 -0.018896 -0.0271 -0.176 -0.13955 -0.2783 -0.5869 -0.7681 3616395 ACon1_002101 Oc1ccc(cc1)[C@H]2[C@@H]([C@@H]3[C@H](c4ccc(O)cc4)c5c(O)cc(O)cc5OC3=O)C(=O)Oc6cc(O)cc(O)c26 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J02 compound treatment 0.105 0.15039 0.2225 -0.125 -0.032896 -0.0472 -0.125 -0.088555 -0.1766 -7.0E-4 -0.0026 3559240 ACon1_002102 O[C@H]1[C@H]2[C@H](CC(=O)O)C(=O)O[C@@H]3C(COC(=O)c4cc(O)c(O)c(O)c4)O[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)C(OC(=O)c6cc(O)c(O)c(OC1=O)c26)[C@@H]3OC(=O)c7cc(O)c(O)c(O)c7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J03 compound treatment -0.095 -0.049614 -0.0734 0.08 0.1721 0.247 0.0 0.036445 0.0727 0.1422 0.5311 3616397 ACon1_002103 COc1cc(cc2cc(oc12)c3ccc4OCOc4c3)C(O)CCOC5OC(CO)C(O)C(O)C5O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J04 compound treatment -0.15 -0.10461 -0.1548 -0.059 0.033104 0.0475 0.067 0.10345 0.2063 0.0572 0.218 3559759 ACon1_002104 CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J05 mock treatment -0.455 -0.40961 -0.606 -0.118 -0.025896 -0.0372 -0.067 -0.030555 -0.0609 -0.4065 -0.6662 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J06 mock treatment 0.227 0.27239 0.403 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.3974 0.8612 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J07 compound treatment 0.107 0.15239 0.2255 0.313 0.4051 0.5815 -0.133 -0.096555 -0.1925 0.3548 0.5435 3616398 ACon1_002105 Cc1cc2c(CO)cc(O)cc2o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J08 compound treatment 0.5 0.54539 0.8069 -0.062 0.030104 0.0432 0.067 0.10345 0.2063 0.6099 0.7313 1066 ACon1_002106 OC1OCC=C2OC(=O)C=C12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J09 compound treatment -0.238 -0.19261 -0.285 0.176 0.2681 0.3849 -0.125 -0.088555 -0.1766 -0.0443 -0.0868 3555011 ACon1_002107 COC1CC(OC2CCC3(C)C(CCC4C3CCC5(C)C(C(CC45O)OC(=O)C)C6=CC(=O)OC6)C2)OC(C)C1OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J10 compound treatment 0.111 0.15639 0.2314 0.0 0.092104 0.1322 -0.167 -0.13055 -0.2603 0.0596 0.1601 3558451 ACon1_002108 CC1=C2CCC(C)(O)C=C2OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J11 compound treatment 0.391 0.43639 0.6457 0.4 0.4921 0.7064 0.688 0.72445 1.4445 1.6146 0.9318 3559926 ACon1_002109 CC1CCC(=C)/C(=C\C=C/CC1(C)CCC2=CCOC2=O)/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J12 compound treatment 0.114 0.15939 0.2358 0.0 0.092104 0.1322 -0.053 -0.016555 -0.033 0.1934 0.7102 3559949 ACon1_002110 C/C=C(/C)\C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J13 compound treatment 1.944 1.9894 2.0349 10.316 10.408 2.8741 5.429 5.4654 3.5884 4.9059 0.9758 3553079 ACon1_002111 C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H](OC(=O)/C(=C/CO)/COC(=O)/C(=C/CO)/C)C3[C@@H]2OC(=O)C3=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J14 compound treatment 0.368 0.41339 0.6116 0.176 0.2681 0.3849 -0.062 -0.025555 -0.051 0.5459 0.7536 3083213 ACon1_002112 C[C@@]1(CCC[C@@]2(C)[C@H]1CCc3ccc(O)cc32)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J15 compound treatment -0.273 -0.22761 -0.3368 0.111 0.2031 0.2915 0.125 0.16145 0.3219 0.1597 0.2907 3558672 ACon1_002113 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](C/C=C/3\[C@H](O)COC3=O)C(=C)CC[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J16 compound treatment -0.15 -0.10461 -0.1548 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.1107 0.3744 3559659 ACon1_002114 CC(=CCn1cnc(N)c2ncnc12)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J17 compound treatment 0.5 0.54539 0.8069 0.294 0.3861 0.5542 0.2 0.23645 0.4714 1.0581 0.9738 3141 ACon1_002115 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)/C=C/c6cc(OC)c(OC)c(OC)c6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J18 compound treatment -0.857 -0.81161 -1.2008 -0.353 -0.2609 -0.3745 -0.333 -0.29655 -0.5913 -1.2509 -0.9 2107849 ACon1_002116 C[C@@H]1CCC(=C)/C(=C\C=C/C[C@@]1(C)CCc2ccoc2)/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J19 compound treatment -0.286 -0.24061 -0.356 -0.125 -0.032896 -0.0472 0.143 0.17945 0.3578 -0.0262 -0.0517 1054600 ACon1_002117 COc1cc(C=O)cc2c3ccccc3[nH]c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J20 compound treatment 0.05 0.095386 0.1411 -0.062 0.030104 0.0432 -0.133 -0.096555 -0.1925 -0.0047 -0.0195 1024517 ACon1_002118 COc1cc2CCNC(C)c2cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J21 mock treatment 0.286 0.33139 0.4903 -0.059 0.033104 0.0475 0.133 0.16945 0.3379 0.5056 0.8464 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J22 mock treatment 0.179 0.22439 0.332 0.056 0.1481 0.2126 0.25 0.28645 0.5711 0.6442 0.9282 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J23 compound treatment 0.435 0.48039 0.7108 -0.158 -0.065896 -0.0946 0.176 0.21245 0.4236 0.6003 0.7208 1528803 ACon1_002119 CC1(C)C2(C)CCC1(OC2=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 J24 compound treatment -0.176 -0.13061 -0.1932 -0.053 0.039104 0.0561 0.053 0.089445 0.1783 0.0238 0.0885 3559578 ACon1_002120 COC(=O)/C=C(/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]12C)\COC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K01 compound treatment 1.37 1.4154 1.7801 1.5 1.5921 1.8461 1.0 1.0364 2.0666 3.2867 0.9979 3553784 ACon1_002121 CC[C@@H]1[C@@H](O)N2[C@H]3C[C@@]45C(O)C3C1CC2[C@@H]5N(C)c6ccccc64 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K02 compound treatment 0.095 0.14039 0.2077 0.188 0.2801 0.4021 0.333 0.36945 0.7366 0.7774 0.8991 3557326 ACon1_002122 CC[C@H](C)[C@H]1NC(=O)[C@@H]2C[C@@]3([C@@H](Nc4ccccc43)N2C1=O)C(C)(C)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K03 compound treatment 0.048 0.093386 0.1382 0.294 0.3861 0.5542 -0.067 -0.030555 -0.0609 0.3646 0.6347 3558174 ACon1_002123 CC(O)CCC1=CCC2C(CC1C)OC(=O)C2=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K04 compound treatment -0.13 -0.084614 -0.1252 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.248 0.5897 3559931 ACon1_002124 CC(=O)NCCCN(CCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)C)C(=O)/C=C/c2ccc(O)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K05 compound treatment 0.667 0.71239 1.054 0.125 0.2171 0.3116 0.071 0.10745 0.2142 0.9122 0.8146 3552912 ACon1_002125 C[C@]12O[C@@H]2CC3C(C)(C)CCC[C@]3(C)[C@]41CC[C@](C)(CC(=O)O)O4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K06 compound treatment 0.435 0.48039 0.7108 0.118 0.2101 0.3016 0.067 0.10345 0.2063 0.7036 0.8804 3616399 ACon1_002126 COc1c(C2OCC(OC(=O)C)C(OC(=O)C)C2OC(=O)C)c(O)cc3oc(cc(=O)c13)c4ccc(OC5OC(CO)C(O)C(O)C5O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K07 mock treatment 0.136 0.18139 0.2684 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2732 0.8875 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K08 mock treatment 0.136 0.18139 0.2684 0.043 0.1351 0.1939 0.313 0.34945 0.6968 0.6692 0.8675 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K09 compound treatment 0.583 0.62839 0.9297 -0.444 -0.3519 -0.5051 0.118 0.15445 0.3079 0.4229 0.3838 3616400 ACon1_002127 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K10 compound treatment 0.115 0.16039 0.2373 0.105 0.1971 0.2829 0.0 0.036445 0.0727 0.3423 0.9095 3616402 ACon1_002128 CC1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K11 compound treatment -0.577 -0.53161 -0.7866 -0.632 -0.5399 -0.775 -0.389 -0.35255 -0.703 -1.3074 -0.9988 3616404 ACon1_002129 CC(C)C1CCC(=C2CCC(=CC12)C(=O)O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K12 compound treatment -0.448 -0.40261 -0.5957 0.318 0.4101 0.5887 -0.053 -0.016555 -0.033 -0.0231 -0.0276 3616405 ACon1_002130 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@@H](CC[C@@H]4C3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H](O)[C@H](O)[C@@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K13 compound treatment 0.115 0.16039 0.2373 0.278 0.3701 0.5313 0.059 0.095445 0.1903 0.5536 0.9043 3616407 ACon1_002131 C[C@@H]1[C@@H](C)c2ncccc2C(=O)OC[C@]3(C)O[C@@]45[C@H](OC(=O)C)[C@H]3[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@]5(COC(=O)C)[C@@H](OC(=O)c6ccccc6)[C@@H](O)[C@H](OC1=O)[C@]4(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K14 compound treatment 0.773 0.81839 1.2108 0.706 0.7981 1.1456 0.5 0.53645 1.0696 1.9781 0.9987 3616409 ACon1_002132 CCN1C[C@]2(C)CC[C@H](O)[C@]3([C@@H]4C[C@H]5[C@H](O)[C@@H]4[C@](O)(C[C@@H]5OC)[C@]6(O)[C@@H](OC)C32)[C@H]16 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K15 mock treatment 0.091 0.13639 0.2018 0.063 0.1551 0.2226 0.133 0.16945 0.3379 0.4401 0.9734 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K16 mock treatment 0.364 0.40939 0.6057 0.118 0.2101 0.3016 0.133 0.16945 0.3379 0.7189 0.9505 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K17 compound treatment 0.762 0.80739 1.1946 0.438 0.5301 0.7609 0.429 0.46545 0.9281 1.6648 0.9832 3616411 ACon1_002133 CC(CO)C(=O)O[C@H]1CC(C)(C=C)C([C@H]2OC(=O)C(=C)[C@@H]21)C(=C)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K18 compound treatment 0.091 0.13639 0.2018 0.235 0.3271 0.4695 0.133 0.16945 0.3379 0.5827 0.951 3616413 ACon1_002134 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K19 compound treatment 0.304 0.34939 0.5169 0.0 0.092104 0.1322 -0.125 -0.088555 -0.1766 0.2728 0.4855 3616414 ACon1_002135 CC(C)(O)/C=C/C1=CC(O)C(C)(O)CC1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K20 compound treatment -0.348 -0.30261 -0.4477 0.815 0.9071 1.3021 -0.062 -0.025555 -0.051 0.4639 0.3366 3557979 ACon1_002136 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3C1CC(O)C3=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K21 compound treatment 0.2 0.24539 0.3631 0.0 0.092104 0.1322 -0.111 -0.074555 -0.1487 0.2001 0.4834 1116462 ACon1_002137 Nc1c(O)cccc1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K22 compound treatment 0.231 0.27639 0.4089 -0.211 -0.1189 -0.1707 -0.111 -0.074555 -0.1487 0.0517 0.1107 3559068 ACon1_002138 COc1cc(cc(OC)c1OC)C2OC(C(C)C2C)c3cc(OC)c(OC)c(OC)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K23 mock treatment 0.111 0.15639 0.2314 0.0 0.092104 0.1322 0.167 0.20345 0.4056 0.4441 0.915 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 K24 mock treatment 0.138 0.18339 0.2713 0.208 0.3001 0.4308 -0.211 -0.17455 -0.348 0.2044 0.3315 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L01 compound treatment -0.13 -0.084614 -0.1252 0.0 0.092104 0.1322 0.118 0.15445 0.3079 0.1818 0.5083 3615597 ACon1_002139 COC1OC(=O)C(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43CO4)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L02 compound treatment -0.03 0.015386 0.0228 -0.05 0.042104 0.0604 -0.048 -0.011555 -0.023 0.0347 0.5066 3557877 ACon1_002140 OC[C@H]1O[C@@H](OC(CCc2ccc(O)cc2)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L03 compound treatment 0.167 0.21239 0.3142 -0.05 0.042104 0.0604 -0.053 -0.016555 -0.033 0.1973 0.6132 3616416 ACon1_002141 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L04 compound treatment -0.815 -0.76961 -1.1387 -0.444 -0.3519 -0.5051 -0.353 -0.31655 -0.6312 -1.3135 -0.9406 1091317 ACon1_002142 CC(C)CC(=O)CC1(C)CCC(O1)c2ccoc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L05 compound treatment -0.769 -0.72361 -1.0706 -0.143 -0.050896 -0.0731 0.111 0.14745 0.294 -0.4906 -0.4409 3616418 ACon1_002143 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)[C@H](OC(=O)C)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L06 compound treatment -0.1 -0.054614 -0.0808 -0.1 -0.0078959 -0.0113 -0.053 -0.016555 -0.033 -0.0723 -0.8209 3552811 ACon1_002144 C[C@@H]1OC(CC[C@@H]1O)O[C@@]23C(=O)C[C@](C)(O)C[C@@]3(O)C=CC4=C2C(=O)c5ccc([C@H]6C[C@@H](O[C@H]7CC[C@H](O[C@H]8C[C@@H](O)[C@H](O)[C@@H](C)O8)[C@H](C)O7)[C@H](O)[C@@H](C)O6)c(O)c5C4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L07 mock treatment 0.036 0.081386 0.1204 0.227 0.3191 0.4581 0.095 0.13145 0.2621 0.4853 0.8965 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L08 mock treatment 0.139 0.18439 0.2728 -0.174 -0.081896 -0.1176 0.091 0.12745 0.2541 0.2363 0.6046 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L09 compound treatment 0.297 0.34239 0.5066 -0.091 0.0011041 0.0016 0.292 0.32845 0.6549 0.6715 0.811 3558762 ACon1_002145 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@H](C[C@@]31O)OC(=O)/C=C/c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L10 compound treatment -0.854 -0.80861 -1.1964 -0.29 -0.1979 -0.2841 -0.15 -0.11355 -0.2264 -0.9855 -0.7882 3558525 ACon1_002146 COC(=O)CCCCCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L11 compound treatment -0.25 -0.20461 -0.3027 -0.158 -0.065896 -0.0946 -0.321 -0.28455 -0.5674 -0.557 -0.8569 3558176 ACon1_002147 COc1cc(O)c2C(=O)[C@H](OC(=O)C)[C@H](Oc2c1)c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L12 compound treatment 0.705 0.75039 1.1102 -0.069 0.023104 0.0332 -0.038 -0.0015547 -0.0031 0.6584 0.5927 3554563 ACon1_002148 COC(=O)[C@]12C(=O)C(C)C(=O)[C@]2(C)C(=C[C@@H]3[C@]1(C)CC[C@@H]4C(C)(C)[C@H](CC[C@]43CO)OC(=O)C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L13 compound treatment 0.385 0.43039 0.6368 0.263 0.3551 0.5097 0.235 0.27145 0.5412 0.9744 0.9954 3559438 ACon1_002149 CC(C)CC(=O)OC1C(Oc2ccc3ccc(=O)oc3c12)C(C)(C)OC(=O)CC(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L14 compound treatment 0.0 0.045386 0.0672 -0.333 -0.2409 -0.3458 -0.364 -0.32755 -0.6531 -0.5379 -0.725 3559513 ACon1_002150 C[C@]1(C[C@]23CCC4[C@](C)(CO)CCC[C@@]4(C)C3CC1)C=C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L15 mock treatment 0.0 0.045386 0.0672 0.15 0.2421 0.3475 0.053 0.089445 0.1783 0.3424 0.8638 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L16 mock treatment 0.192 0.23739 0.3512 0.25 0.3421 0.4911 0.0 0.036445 0.0727 0.5283 0.8687 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L17 compound treatment 0.0 0.045386 0.0672 0.524 0.6161 0.8844 0.389 0.42545 0.8483 1.0391 0.8467 3173755 ACon1_002151 C[C@@]12CC(=O)C3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@]1(O)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L18 compound treatment -1.133 -1.0876 -1.6092 -0.579 -0.4869 -0.6989 -0.579 -0.54255 -1.0818 -1.9572 -0.9496 3553165 ACon1_002152 CC#CC#C/C=C\1/OC2(OC=CC2OC(=O)C=C(C)C)C=C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L19 compound treatment -0.207 -0.16161 -0.2391 -0.143 -0.050896 -0.0731 -0.238 -0.20155 -0.4019 -0.4123 -0.871 3616420 ACon1_002153 COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L20 compound treatment 0.439 0.48439 0.7167 0.32 0.4121 0.5916 0.25 0.28645 0.5711 1.0851 0.9948 3557450 ACon1_002154 C[C@@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L21 compound treatment -0.9 -0.85461 -1.2644 -0.727 -0.6349 -0.9114 -0.478 -0.44155 -0.8804 -1.7645 -0.9857 1023016 ACon1_002155 COc1ccc2ccc(=O)oc2c1CC=C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L22 compound treatment 0.043 0.088386 0.1308 0.594 0.6861 0.9849 0.0 0.036445 0.0727 0.6861 0.6887 3557458 ACon1_002156 C[C@@]12CCC3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)C2CC[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L23 mock treatment -0.027 0.018386 0.0272 0.273 0.3651 0.5241 0.0 0.036445 0.0727 0.3602 0.68 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 L24 mock treatment 0.0 0.045386 0.0672 -0.103 -0.010896 -0.0156 0.071 0.10745 0.2142 0.1534 0.6817 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M01 compound treatment 0.167 0.21239 0.3142 -0.053 0.039104 0.0561 -0.111 -0.074555 -0.1487 0.128 0.3635 3555864 ACon1_002157 OC(=O)CCCCCCCC(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M02 compound treatment 0.263 0.30839 0.4563 0.278 0.3701 0.5313 0.25 0.28645 0.5711 0.8999 0.9958 3616422 ACon1_002158 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M03 compound treatment 0.05 0.095386 0.1411 0.059 0.1511 0.2169 -0.312 -0.27555 -0.5494 -0.1105 -0.182 3557282 ACon1_002159 C[C@@H]1O[C@@H](Oc2ccc(cc2)c3coc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)ccc4c3=O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M04 compound treatment 0.15 0.19539 0.2891 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2852 0.8746 3553312 ACon1_002160 CC(=O)NC1CCCN(O)C(=O)/C=C(\C)/CCOC(=O)C(CCCN(O)C(=O)/C=C(\C)/CCOC(=O)C(CCCN(O)C(=O)/C=C(\C)/CCOC1=O)NC(=O)C)NC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M05 compound treatment -0.619 -0.57361 -0.8487 -0.25 -0.1579 -0.2267 -0.075 -0.038555 -0.0769 -0.6652 -0.7544 3553564 ACon1_002161 CC(C)c1cc2C(O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)C34)c2c(O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M06 compound treatment -0.158 -0.11261 -0.1666 0.125 0.2171 0.3116 0.067 0.10345 0.2063 0.2028 0.4957 3616424 ACon1_002162 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M07 compound treatment -0.238 -0.19261 -0.285 0.118 0.2101 0.3016 -0.067 -0.030555 -0.0609 -0.0256 -0.061 3616426 ACon1_002163 CC1CC(=O)C2C(O)(C1)CC(O)C34OC4c5c(O)cccc5C(=O)C23O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M08 compound treatment 0.025 0.070386 0.1041 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.3243 0.8002 3616427 ACon1_002164 CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1C(O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M09 mock treatment -0.056 -0.010614 -0.0157 0.2 0.2921 0.4193 0.067 0.10345 0.2063 0.3521 0.7531 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M10 mock treatment 0.25 0.29539 0.437 0.105 0.1971 0.2829 -0.187 -0.15055 -0.3002 0.2424 0.4033 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M11 compound treatment -0.16 -0.11461 -0.1696 -0.053 0.039104 0.0561 0.278 0.31445 0.627 0.2965 0.4548 3616429 ACon1_002165 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](OC(=O)/C=C/c4ccc(O)cc4)[C@@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M12 compound treatment 0.133 0.17839 0.2639 -0.048 0.044104 0.0633 0.05 0.086445 0.1724 0.2884 0.8971 3616431 ACon1_002166 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M13 mock treatment -0.105 -0.059614 -0.0882 -0.211 -0.1189 -0.1707 -0.353 -0.31655 -0.6312 -0.5139 -0.7789 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M14 mock treatment 0.1 0.14539 0.2151 0.294 0.3861 0.5542 0.2 0.23645 0.4714 0.7164 0.9441 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M15 compound treatment 0.1 0.14539 0.2151 -0.056 0.036104 0.0518 -0.133 -0.096555 -0.1925 0.043 0.1465 3616433 ACon1_002167 CC1OC(OC2C(O)C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)C(O)CC7(C(O)CC65C)C(=O)O)C3(C)C)OC2CO)C(O)C(OC8OCC(O)C(O)C8O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M16 compound treatment 0.316 0.36139 0.5347 0.188 0.2801 0.4021 -0.2 -0.16355 -0.3261 0.3526 0.4737 3616434 ACon1_002168 CC(C)[C@H](NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(/C=C\NC(=O)[C@H](Cc4ccccc4)NC(=O)C21)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M17 compound treatment 0.048 0.093386 0.1382 -0.059 0.033104 0.0475 -0.087 -0.050555 -0.1008 0.049 0.2761 3616436 ACon1_002169 CC1(CO)CC(=O)CC2(C)C1CCC3=C2COC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M18 compound treatment 0.13 0.17539 0.2595 -0.059 0.033104 0.0475 -0.118 -0.081555 -0.1626 0.0834 0.269 3554069 ACon1_002170 CC1CCC2C(C)(C)C(=O)CC[C@]2(C)C31Cc4c(O3)c5CN(C(CCC(=O)O)C(=O)O)C(=O)c5cc4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M19 compound treatment 0.048 0.093386 0.1382 -0.125 -0.032896 -0.0472 -0.067 -0.030555 -0.0609 0.0173 0.1096 3616437 ACon1_002171 CCCc1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M20 compound treatment 0.0 0.045386 0.0672 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.201 0.8716 3555795 ACon1_002172 O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc5ccccc15 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M21 compound treatment 0.105 0.15039 0.2225 0.105 0.1971 0.2829 0.133 0.16945 0.3379 0.4869 0.9862 3616438 ACon1_002173 O[C@H]1[C@H](O)[C@@H](COC(=O)c2ccc(O)cc2)O[C@@H](Oc3ccc(O)cc3)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M22 compound treatment 0.238 0.28339 0.4193 0.1 0.1921 0.2758 0.0 0.036445 0.0727 0.4432 0.8741 3554747 ACon1_002174 COC1=CC(=O)CC(C)C21Oc3cc(OC)cc(OC)c3C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M23 compound treatment 0.095 0.14039 0.2077 0.05 0.1421 0.204 -0.059 -0.022555 -0.045 0.2117 0.7188 3554983 ACon1_002175 COc1cc(O)c2C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C3c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 M24 compound treatment 0.129 0.17439 0.258 0.619 0.7111 1.0208 0.105 0.14145 0.282 0.9011 0.8267 3616440 ACon1_002176 Oc1ccc(CCCCC(=O)CCc2ccc(O)c(O)c2)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N01 compound treatment -0.25 -0.20461 -0.3027 -0.526 -0.4339 -0.6228 -0.25 -0.21355 -0.4258 -0.7802 -0.9597 3616441 ACon1_002177 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C=C(CO)[C@@H]4[C@H]3C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H]2O)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N02 compound treatment 0.053 0.098386 0.1456 0.111 0.2031 0.2915 0.125 0.16145 0.3219 0.4382 0.9567 3557494 ACon1_002178 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N03 compound treatment 1.045 1.0904 1.5792 0.833 0.9251 1.3279 1.067 1.1034 2.1317 2.9092 0.9806 3616443 ACon1_002179 C[C@@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@H](OC(=O)C(=C)CO)[C@@H]3[C@@H]2OC(=O)C3=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N04 compound treatment -0.263 -0.21761 -0.322 -0.176 -0.083896 -0.1204 0.2 0.23645 0.4714 0.0168 0.0287 3553392 ACon1_002180 CC(=O)OCC#Cc1ccc(s1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N05 compound treatment 0.136 0.18139 0.2684 0.125 0.2171 0.3116 0.067 0.10345 0.2063 0.454 0.9867 3616445 ACon1_002181 C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]53CO5)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N06 compound treatment 3.0 3.0454 2.328 1.25 1.3421 1.721 0.765 0.80145 1.598 3.2603 0.9859 3559417 ACon1_002182 COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CCC3=CC(=O)OC3)C(=CC[C@@H]12)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N07 compound treatment 0.0 0.045386 0.0672 -0.25 -0.1579 -0.2267 -0.067 -0.030555 -0.0609 -0.1273 -0.5213 3616447 ACon1_002183 CNc1ccccc1C(=O)OC2OC(C)C(O)C(O)C2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N08 compound treatment 0.286 0.33139 0.4903 0.133 0.2251 0.3231 -0.2 -0.16355 -0.3261 0.2814 0.4189 3559635 ACon1_002184 CC(=CC(O)C/C(=C\CCC(C)(O)C=C)/C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N09 mock treatment 0.0 0.045386 0.0672 0.056 0.1481 0.2126 0.313 0.34945 0.6968 0.5638 0.7707 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N10 mock treatment 0.179 0.22439 0.332 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.3825 0.9359 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N11 compound treatment -0.13 -0.084614 -0.1252 0.05 0.1421 0.204 -0.412 -0.37555 -0.7488 -0.3868 -0.4921 3616448 ACon1_002185 CCC[C@@H](O)[C@H](O)[C@@H]1CC(=CC(=O)O1)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N12 compound treatment 0.0 0.045386 0.0672 -0.053 0.039104 0.0561 0.1 0.13645 0.2721 0.2283 0.7987 3558517 ACon1_002186 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N13 mock treatment -0.269 -0.22361 -0.3308 0.167 0.2591 0.3719 -0.056 -0.019555 -0.039 0.0012 0.0024 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N14 mock treatment -0.043 0.0023863 0.0035 0.069 0.1611 0.2313 0.412 0.44845 0.8942 0.6518 0.7057 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N15 compound treatment 0.091 0.13639 0.2018 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 0.1884 0.8538 3557442 ACon1_002187 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N16 compound treatment 0.3 0.34539 0.511 -0.6 -0.5079 -0.7291 0.214 0.25045 0.4994 0.1624 0.1591 3552715 ACon1_002188 C[C@@H]1CCC2[C@@H](C)C(=O)OC3O[C@@]4(C)CCC1[C@@]23OO4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N17 compound treatment 0.5 0.54539 0.8069 0.188 0.2801 0.4021 0.267 0.30345 0.605 1.0473 0.9646 3557445 ACon1_002189 CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N18 compound treatment 0.143 0.18839 0.2787 -0.1 -0.0078959 -0.0113 -0.118 -0.081555 -0.1626 0.0605 0.1874 3559502 ACon1_002190 COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@H]4C[C@]3(CC4=C)CCC12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N19 compound treatment -0.048 -0.0026137 -0.0039 -0.062 0.030104 0.0432 -0.133 -0.096555 -0.1925 -0.0884 -0.4481 3559390 ACon1_002191 Oc1ccc2C(=O)C(C(Oc2c1)c3ccc(O)c(O)c3)C4C(Oc5cc(O)ccc5C4=O)c6ccc(O)c(O)c6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N20 compound treatment 0.143 0.18839 0.2787 0.067 0.1591 0.2284 0.0 0.036445 0.0727 0.3347 0.9106 3559784 ACon1_002192 O=C1/C(=C/2\Nc3ccccc3C2=O)/Nc4ccccc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N21 compound treatment -0.238 -0.19261 -0.285 -0.222 -0.1299 -0.1865 -0.25 -0.21355 -0.4258 -0.518 -0.9501 1090111 ACon1_002193 CC(=C)C1Cc2cc(ccc2O1)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N22 compound treatment 0.045 0.090386 0.1337 0.444 0.5361 0.7696 0.25 0.28645 0.5711 0.8513 0.8797 3557455 ACon1_002194 C[C@@]12CCC3[C@@H](CCC4=CC(=O)C=C[C@]34C)C2CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N23 compound treatment -1.478 -1.4326 -2.1196 -1.158 -1.0659 -1.53 -0.95 -0.91355 -1.8215 -3.1588 -0.9914 3553947 ACon1_002195 CC1=CCC[C@]2(C)CC[C@H](C[C@@H]12)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 N24 compound treatment 0.03 0.075386 0.1115 -0.053 0.039104 0.0561 0.053 0.089445 0.1783 0.1998 0.9176 1737132 ACon1_002196 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O01 compound treatment -0.846 -0.80061 -1.1846 -0.632 -0.5399 -0.775 -0.312 -0.27555 -0.5494 -1.4486 -0.954 3554295 ACon1_002197 CCCCCCCC1OC(=O)CCC(O)/C=C/C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O02 compound treatment 0.429 0.47439 0.7019 0.867 0.9591 1.3768 5.0 5.0364 3.5308 3.2386 0.8403 3616449 ACon1_002198 CC1C(O)C=C2[C@@H](CC[C@@]3(O)[C@](C)([C@H](O)CC[C@]23C)C(=O)O)[C@H]1C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O03 compound treatment 0.636 0.68139 1.0081 0.5 0.5921 0.8499 0.467 0.50345 1.0038 1.6523 0.997 3558022 ACon1_002199 C/C/1=C\[C@H](O)C2[C@H](OC(=O)C2=C)/C=C(\CO)/CCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O04 compound treatment 0.273 0.31839 0.4711 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.5361 0.8751 3616451 ACon1_002200 CC(=O)N(O)CCCCCNC(=O)CC(O)(CC(=O)NCCCCCN(O)C(=O)C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O05 compound treatment -0.19 -0.14461 -0.214 0.313 0.4051 0.5815 0.286 0.32245 0.6429 0.5834 0.6534 3616452 ACon1_002201 CCC/C=C/C(=O)OC1C(O)C2(C(O)OC34CCC5C6(C)CCC(OC7OC(C(O)C(OC8OC(CO)C(O)C(O)C8OC9OC(C)C(O)C(O)C9OC%10OCC(O)C(O)C%10O)C7OC%11OC(CO)C(O)C(O)C%11O)C(=O)O)C(C)(C)C6CCC5(C)C4(C)CC2OC(=O)C)C3CC1(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O06 compound treatment 0.318 0.36339 0.5376 0.176 0.2681 0.3849 0.067 0.10345 0.2063 0.6517 0.9409 3616299 ACon1_002202 COC(=O)Cc1c(oc2cc(C)cc(O)c2c1=O)C(=CC(=O)O)Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O07 compound treatment 0.417 0.46239 0.6841 0.118 0.2101 0.3016 0.125 0.16145 0.3219 0.755 0.9275 3616454 ACon1_002203 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(C5CC[C@]43C)C(=O)O)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O08 compound treatment 0.08 0.12539 0.1855 0.815 0.9071 1.3021 0.313 0.34945 0.6968 1.2612 0.8473 3616455 ACon1_002204 OC[C@H]1O[C@@H](Oc2c(O)cccc2COC(=O)C3(O)C4C=CC(C5C4C=CC(=O)C5(O)C(=O)OCc6cccc(O)c6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C3=O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O09 compound treatment 0.25 0.29539 0.437 0.176 0.2681 0.3849 0.056 0.092445 0.1843 0.5809 0.9511 3616458 ACon1_002205 COc1cc(O)c(C(=O)c2c(O)cc(C)cc2O)c(c1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O10 compound treatment -0.667 -0.62161 -0.9197 -0.55 -0.4579 -0.6573 -0.333 -0.29655 -0.5913 -1.2519 -0.9813 1063449 ACon1_002206 COc1c(C)c(OCC=C(C)C)cc(CO)c1CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O11 mock treatment 0.333 0.37839 0.5598 0.105 0.1971 0.2829 0.0 0.036445 0.0727 0.5285 0.837 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O12 mock treatment -0.107 -0.061614 -0.0912 0.15 0.2421 0.3475 0.053 0.089445 0.1783 0.251 0.6257 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O13 compound treatment -0.5 -0.45461 -0.6726 -0.478 -0.3859 -0.5539 -0.118 -0.081555 -0.1626 -0.802 -0.9048 3616460 ACon1_002207 C[C@H](CO)C1=C(O)C(=O)[C@@]2(C)C/C=C(\C)/CC/C=C(\C)/CC[C@H](O)\C(=C\C[C@H]12)\C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O14 compound treatment 1.143 1.1884 1.6456 0.933 1.0251 1.4715 0.857 0.89345 1.7814 2.8282 0.997 3616463 ACon1_002208 OC[C@H]1O[C@@H](OC2OC=C3C(CC4N(CCc5c4[nH]c6ccccc56)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O15 compound treatment 0.091 0.13639 0.2018 0.25 0.3421 0.4911 -0.062 -0.025555 -0.051 0.3706 0.6949 3616464 ACon1_002209 CC1OC(OC2C(O)C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)C8CC7(C(O)CC65C)C(=O)O8)C3(C)C)OC2CO)C(O)C(OC9OCC(O)C(O)C9O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O16 compound treatment -0.045 3.8632E-4 6.0E-4 0.529 0.6211 0.8916 0.067 0.10345 0.2063 0.6342 0.693 3616465 ACon1_002210 COC1OC2C(c3ccc4OCOc4c13)[N+](C)([O-])CCc5cc6OCOc6cc25 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O17 compound treatment 0.0 0.045386 0.0672 0.235 0.3271 0.4695 0.357 0.39345 0.7845 0.7628 0.8321 3616466 ACon1_002211 CCC(C)C(O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O18 compound treatment 0.286 0.33139 0.4903 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.4785 0.873 3616469 ACon1_002212 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1OC(=O)/C=C/c3ccc(O)c(O)c3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O19 compound treatment 0.565 0.61039 0.9031 0.063 0.1551 0.2226 0.063 0.099445 0.1983 0.7644 0.8038 3616471 ACon1_002213 CC(C)CC1NC(=O)C2(O)C1C(C)C(=CC2/C=C(\C)/CCC(O)C(O)/C=C/C(=O)O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O20 compound treatment -0.593 -0.54761 -0.8102 -0.042 0.050104 0.0719 -0.6 -0.56355 -1.1237 -1.075 -0.775 3554660 ACon1_002214 COC(=O)C1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(=C1c4ccc(O)cc4)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O21 compound treatment 0.2 0.24539 0.3631 -0.05 0.042104 0.0604 -0.167 -0.13055 -0.2603 0.0942 0.209 3616474 ACon1_002215 C[C@H](CC/C=C(\C)/C(=O)OC1OC(CO)C(O)C(O)C1O)[C@H]2CC(OC3OCC(O)C(O)C3O)[C@@]4(C)C5CC[C@@H]6[C@]7(C[C@@]57CC(O)[C@]24C)CC[C@H](O[C@@H]8OC(CO)C(O)C(O)C8OC9OC(CO)C(O)C(O)C9O)C6(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O22 compound treatment 0.259 0.30439 0.4504 0.0 0.092104 0.1322 -0.167 -0.13055 -0.2603 0.1861 0.3467 3558516 ACon1_002216 COC(=O)C(C(O)c1ccc(O)c(OC)c1)C(CO)Cc2ccc(O)c(OC)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O23 compound treatment 0.481 0.52639 0.7788 -0.053 0.039104 0.0561 0.095 0.13145 0.2621 0.6334 0.769 3616477 ACon1_002217 COC1(C)C(O)C(=O)C(=C(Oc2cc(C)c(C(=O)NCCc3ccc(O)c(O)c3)c(O)c2C)C1O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 O24 compound treatment 0.0 0.045386 0.0672 0.1 0.1921 0.2758 0.15 0.18645 0.3718 0.4126 0.8822 3616478 ACon1_002218 CC1CCC2(C)C(CC(O)C(O)C32CO3)C1(C)CCC4=CC(=O)OC4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P01 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.167 -0.13055 -0.2603 -0.0352 -0.1175 3616479 ACon1_002219 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@@H](C[C@]3(C)O)OC(=O)CCc4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P02 compound treatment 0.083 0.12839 0.19 0.136 0.2281 0.3274 -0.05 -0.013555 -0.027 0.2831 0.746 3559761 ACon1_002220 CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P03 compound treatment 0.414 0.45939 0.6797 0.273 0.3651 0.5241 0.059 0.095445 0.1903 0.8049 0.9155 3616481 ACon1_002221 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P04 compound treatment -1.481 -1.4356 -2.1241 -0.905 -0.8129 -1.1669 -0.714 -0.67755 -1.351 -2.68 -0.9659 3559446 ACon1_002222 COc1cc2OC(C)(C)C=Cc2cc1C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P05 compound treatment 0.742 0.78739 1.165 -0.1 -0.0078959 -0.0113 0.053 0.089445 0.1783 0.769 0.6525 3558885 ACon1_002223 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]3N[C@@H](Cc4c3[nH]c5ccccc45)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P06 compound treatment 0.471 0.51639 0.764 -0.111 -0.018896 -0.0271 -0.316 -0.27955 -0.5574 0.1036 0.1095 3558178 ACon1_002224 CC1(O)CCCC2(C)CCC(CC12)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P07 compound treatment -0.129 -0.083614 -0.1237 -0.095 -0.0028959 -0.0042 -0.333 -0.29655 -0.5913 -0.4152 -0.6873 3558887 ACon1_002225 C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@H]1C)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P08 compound treatment 0.45 0.49539 0.733 -0.25 -0.1579 -0.2267 0.04 0.076445 0.1524 0.3803 0.4862 3559717 ACon1_002226 CC1(C)CC(=O)c2ccc(O)cc2O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P09 compound treatment 0.022 0.067386 0.0997 0.36 0.4521 0.649 0.042 0.078445 0.1564 0.5226 0.7742 3559894 ACon1_002227 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(=O)C(C)(C)C5C(O)C[C@]43C)C12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P10 compound treatment -0.104 -0.058614 -0.0867 0.121 0.2131 0.3059 -0.048 -0.011555 -0.023 0.1132 0.3552 3557753 ACon1_002228 CC(O)/C=C/C1(O)C(=CC(=O)CC1(C)C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P11 mock treatment 0.579 0.62439 0.9238 0.116 0.2081 0.2987 0.08 0.11645 0.2322 0.8399 0.8413 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P12 mock treatment 0.189 0.23439 0.3468 -0.069 0.023104 0.0332 0.0 0.036445 0.0727 0.2613 0.7343 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P13 compound treatment -0.038 0.0073863 0.0109 -0.1 -0.0078959 -0.0113 0.059 0.095445 0.1903 0.1096 0.5742 3552932 ACon1_002229 C[C@H](CCCC(C)(C(=O)O)C(=O)O)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P14 compound treatment 0.038 0.083386 0.1234 -0.05 0.042104 0.0604 -0.278 -0.24155 -0.4816 -0.1719 -0.3433 3553129 ACon1_002230 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]3(C)[C@H]1C=CC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P15 compound treatment 0.143 0.18839 0.2787 0.0 0.092104 0.1322 -0.105 -0.068555 -0.1367 0.1583 0.4693 346 ACon1_002231 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C1=O)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P16 compound treatment 0.107 0.15239 0.2255 -0.05 0.042104 0.0604 -0.533 -0.49655 -0.9901 -0.4066 -0.3997 3552697 ACon1_002232 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@@H](CCC2(O)CO)C3(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P17 compound treatment 0.226 0.27139 0.4015 -0.048 0.044104 0.0633 0.0 0.036445 0.0727 0.3103 0.7515 3557610 ACon1_002233 O[C@H]1[C@H](O)[C@@H](OC(=O)c2ccc(O)cc2)[C@H](Oc3ccc(O)cc3)O[C@@H]1COC(=O)CC(=O)c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P18 compound treatment -0.273 -0.22761 -0.3368 -0.444 -0.3519 -0.5051 -0.105 -0.068555 -0.1367 -0.565 -0.9079 3559496 ACon1_002234 COC(=O)C[C@H](C)CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P19 compound treatment 0.176 0.22139 0.3276 0.045 0.1371 0.1968 -0.095 -0.058555 -0.1168 0.2353 0.589 3554682 ACon1_002235 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@H](C[C@@H]31)OC(=O)C4=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]6[C@@H](C)[C@H](C[C@@H]64)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P20 compound treatment 0.132 0.17739 0.2625 -0.593 -0.5009 -0.719 0.0 0.036445 0.0727 -0.2216 -0.2883 3557448 ACon1_002236 C[C@@]12CCC3[C@@H](CCc4cc(O)ccc34)C2CC[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P21 compound treatment -0.585 -0.53961 -0.7984 -0.333 -0.2409 -0.3458 -0.156 -0.11955 -0.2384 -0.7982 -0.8848 3559463 ACon1_002237 C/C(=C\CCC(C)(O)C=C)/CCC(O)C(C)(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P22 compound treatment 0.5 0.54539 0.8069 -0.381 -0.2889 -0.4147 0.286 0.32245 0.6429 0.5976 0.5375 3557457 ACon1_002238 C[C@@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P23 compound treatment -1.383 -1.3376 -1.9791 -1.029 -0.9369 -1.3449 -0.905 -0.86855 -1.7318 -2.9189 -0.9882 3559434 ACon1_002239 CCCCCCCCCCCC=C=CCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2296 P24 compound treatment -0.194 -0.14861 -0.2199 -0.567 -0.4749 -0.6817 -0.182 -0.14555 -0.2902 -0.6881 -0.8903 3559647 ACon1_002240 COc1ccc2C(=O)/C(=C/c3ccccc3)/Oc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A01 compound treatment 0.053 0.098386 0.1456 0.05 0.1421 0.204 0.294 0.33045 0.6589 0.5822 0.8259 3552712 ACon1_002241 C[C@@H]1CCC/C=C/[C@H]2C[C@@H](O)C[C@@H]2[C@@H](O)/C=C/C(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A02 compound treatment 0.111 0.15639 0.2314 0.056 0.1481 0.2126 0.133 0.16945 0.3379 0.4514 0.9783 3559403 ACon1_002242 O=CNCCc1c[nH]c2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A03 compound treatment 0.167 0.21239 0.3142 0.056 0.1481 0.2126 0.063 0.099445 0.1983 0.4186 0.9779 1060832 ACon1_002243 OCC(Cc1ccccc1)NC(=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A04 compound treatment -0.1 -0.054614 -0.0808 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.1205 0.4968 3555658 ACon1_002244 O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2)Cc3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A05 compound treatment -0.368 -0.32261 -0.4773 0.0 0.092104 0.1322 0.143 0.17945 0.3578 0.0073 0.012 3554875 ACon1_002245 COc1cc(ccc1O)[C@H]2[C@H]3COC4(O)[C@H]3C(=CC2C4=O)[C@H]5Oc6cc(O)cc(O)c6C(=O)[C@@H]5O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A06 compound treatment -0.316 -0.27061 -0.4004 -0.125 -0.032896 -0.0472 -0.067 -0.030555 -0.0609 -0.2936 -0.7201 1032994 ACon1_002246 O=C1CC(Oc2ccccc12)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A07 compound treatment -0.087 -0.041614 -0.0616 0.0 0.092104 0.1322 -0.071 -0.034555 -0.0689 0.001 0.0062 3559373 ACon1_002247 C/C=C(\C)/C(=O)O[C@@H]1[C@H](OC(=O)C)[C@@H](C)[C@](C)(CC(=O)c2ccoc2)C3CCC=C(C)[C@]13C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A08 compound treatment 0.28 0.32539 0.4814 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.4451 0.8351 3557592 ACon1_002248 CC1(C)CCCC2(C)C(CCC(=C)C(O)CO)C(C)(O)CCC12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A09 compound treatment -0.368 -0.32261 -0.4773 -0.412 -0.3199 -0.4592 -0.2 -0.16355 -0.3261 -0.729 -0.9874 3559707 ACon1_002249 COc1ccc2C=C(COc2c1)c3cc(O)c(O)cc3OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A10 compound treatment 0.158 0.20339 0.3009 0.176 0.2681 0.3849 0.214 0.25045 0.4994 0.6842 0.9795 3559278 ACon1_002250 CC1=CC(=O)C[C@]2(C)CC[C@H](CC12)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A11 compound treatment -0.4 -0.35461 -0.5247 -0.222 -0.1299 -0.1865 -0.176 -0.13955 -0.2783 -0.5712 -0.9177 3559492 ACon1_002251 C[C@@H]1CCC2C(=CC(=O)CC2(C)C)[C@@]1(C)CC/C(=C/CO)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A12 compound treatment -0.079 -0.033614 -0.0497 -0.056 0.036104 0.0518 -0.059 -0.022555 -0.045 -0.0248 -0.2921 3616487 ACon1_002252 CC1OC(=O)CC2C(=CC3CC(C)(C)CC321)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A13 mock treatment 0.053 0.098386 0.1456 0.1 0.1921 0.2758 0.059 0.095445 0.1903 0.3531 0.9667 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A14 mock treatment 0.056 0.10139 0.15 -0.053 0.039104 0.0561 0.067 0.10345 0.2063 0.2381 0.9118 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A15 compound treatment 0.056 0.10139 0.15 0.167 0.2591 0.3719 0.063 0.099445 0.1983 0.4158 0.9295 3616488 ACon1_002253 CON1c2ccccc2[C@]3(C=C(OC)C(=O)N4/C(=C/c5cnc[nH]5)/C(=O)N[C@@]143)C(C)(C)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A16 compound treatment -0.1 -0.054614 -0.0808 -0.176 -0.083896 -0.1204 -0.067 -0.030555 -0.0609 -0.1514 -0.9622 1637425 ACon1_002254 Cc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A17 compound treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 0.071 0.10745 0.2142 0.1899 0.8275 3558320 ACon1_002255 COc1cc(/C=C/C(=O)NCCCCNC(=O)C)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A18 compound treatment 0.15 0.19539 0.2891 0.188 0.2801 0.4021 0.2 0.23645 0.4714 0.6712 0.9817 3553473 ACon1_002256 CC(C)(O)C1=CCC2(COC3C2)C1CCC3(O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A19 compound treatment -0.077 -0.031614 -0.0468 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 0.0399 0.4129 3558714 ACon1_002257 COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(oc2c1)c5ccc(O)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A20 compound treatment 0.111 0.15639 0.2314 0.235 0.3271 0.4695 0.071 0.10745 0.2142 0.5284 0.9342 3616491 ACon1_002258 COc1cc(oc(=O)c1C)/C(=C/C(=C\C(=O)O)/C)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A21 compound treatment -0.947 -0.90161 -1.334 -0.471 -0.3789 -0.5439 -0.2 -0.16355 -0.3261 -1.2725 -0.8615 3559881 ACon1_002259 CC(=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3C(=O)C[C@H](Oc13)c4ccc(O)cc4)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A22 compound treatment -0.524 -0.47861 -0.7081 -0.444 -0.3519 -0.5051 -0.286 -0.24955 -0.4976 -0.9878 -0.9857 3616494 ACon1_002260 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5C=C[C@@]78OC[C@@]9(CCC(C)(C)C[C@H]98)[C@@H](O)C[C@]76C)[C@]4(C)CO)[C@@H]3O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A23 compound treatment -0.043 0.0023863 0.0035 0.105 0.1971 0.2829 0.063 0.099445 0.1983 0.2799 0.81 3552806 ACon1_002261 C[C@@H]1O[C@@H](OCC2OC(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC[C@@H]6C7[C@@](C)(O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](CC=C(C)C)O[C@@]7(O)[C@H](O)[C@]65C)C3(C)C)C(O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 A24 compound treatment -0.366 -0.32061 -0.4744 -0.105 -0.012896 -0.0185 -0.167 -0.13055 -0.2603 -0.4349 -0.8032 1062887 ACon1_002262 CC1C(=O)c2cc3OCOc3cc2CCN(C)Cc4c5OCOc5ccc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B01 compound treatment -0.105 -0.059614 -0.0882 -0.158 -0.065896 -0.0946 0.222 0.25845 0.5153 0.192 0.3613 1047225 ACon1_002263 COC1C(O)CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B02 mock treatment -0.25 -0.20461 -0.3027 -0.111 -0.018896 -0.0271 0.067 0.10345 0.2063 -0.0714 -0.1943 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B03 compound treatment -0.2 -0.15461 -0.2288 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.1393 0.3248 3559335 ACon1_002264 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)/C(=C\C)/C1CC(=O)OCC(CO)C3CC(OC(=O)CC4\C(=C\C)\C(OC5OC(CO)C(O)C(O)C5O)OC=C4C(=O)OC)C(C)C3COC(=O)CC6\C(=C\C)\C(OC7OC(CO)C(O)C(O)C7O)OC=C6C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B04 mock treatment 0.0 0.045386 0.0672 0.188 0.2801 0.4021 0.0 0.036445 0.0727 0.3129 0.7556 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B05 compound treatment 0.091 0.13639 0.2018 0.0 0.092104 0.1322 0.111 0.14745 0.294 0.3626 0.9534 3616499 ACon1_002265 CO[C@@H]1[C@H](Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2C1=O)c3ccc(O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B06 mock treatment 0.111 0.15639 0.2314 0.125 0.2171 0.3116 0.0 0.036445 0.0727 0.3555 0.9002 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B07 compound treatment -0.3 -0.25461 -0.3767 0.063 0.1551 0.2226 -0.133 -0.096555 -0.1925 -0.2001 -0.4186 3616501 ACon1_002266 O[C@H]1[C@@H](C[C@@](O)(C[C@H]1OC(=O)/C=C/c2ccc(O)cc2)C(=O)O)OC(=O)/C=C/c3ccc(O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B08 mock treatment 0.238 0.28339 0.4193 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3604 0.8087 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B09 compound treatment -0.1 -0.054614 -0.0808 0.059 0.1511 0.2169 -0.133 -0.096555 -0.1925 -0.0326 -0.1082 3616503 ACon1_002267 COC(=O)[C@]12O[C@@H]2[C@@H](C[C@H]3[C@]4(C)C[C@H](OC(=O)[C@H]4CC[C@]31C)c5ccoc5)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B10 mock treatment 0.28 0.32539 0.4814 0.048 0.1401 0.2011 0.294 0.33045 0.6589 0.7745 0.9215 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B11 compound treatment -0.143 -0.097614 -0.1444 0.05 0.1421 0.204 0.0 0.036445 0.0727 0.0763 0.2933 3616506 ACon1_002268 OC1C(O)C2C(C(C1C=C2/C=C/C(=O)O)c3ccc(O)c(O)c3)C(=O)OC(Cc4ccc(O)c(O)c4)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B12 mock treatment -0.467 -0.42161 -0.6238 -0.143 -0.050896 -0.0731 -0.053 -0.016555 -0.033 -0.4214 -0.67 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B13 mock treatment -0.05 -0.0046137 -0.0068 0.158 0.2501 0.359 0.222 0.25845 0.5153 0.5009 0.7974 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B14 mock treatment -0.105 -0.059614 -0.0882 0.111 0.2031 0.2915 0.2 0.23645 0.4714 0.3896 0.6941 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B15 compound treatment 0.1 0.14539 0.2151 0.176 0.2681 0.3849 0.214 0.25045 0.4994 0.6347 0.9528 3558465 ACon1_002269 CC1OC(OC2C(O)C(O)C(CO)OC2Oc3c(oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)c6ccc(O)cc6)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B16 mock treatment -0.1 -0.054614 -0.0808 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.0227 0.1917 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B17 compound treatment 0.15 0.19539 0.2891 0.056 0.1481 0.2126 0.158 0.19445 0.3877 0.5135 0.972 3555288 ACon1_002270 COc1ccc2CC3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2C54CCN3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B18 mock treatment 0.222 0.26739 0.3956 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.3989 0.8677 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B19 compound treatment -0.35 -0.30461 -0.4507 -0.062 0.030104 0.0432 -0.267 -0.23055 -0.4597 -0.5007 -0.776 3559140 ACon1_002271 C/C=C(/C)\C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]6O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]12CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B20 mock treatment -0.227 -0.18161 -0.2687 0.1 0.1921 0.2758 -0.158 -0.12155 -0.2424 -0.1359 -0.2986 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B21 compound treatment 0.238 0.28339 0.4193 0.333 0.4251 0.6102 0.25 0.28645 0.5711 0.9241 0.9883 3559603 ACon1_002272 CC1(C)CCCC2C3(C)CCC(C)(CC3CCC21O)C(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B22 mock treatment 0.04 0.085386 0.1263 0.0 0.092104 0.1322 0.294 0.33045 0.6589 0.5297 0.7746 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B23 compound treatment -0.136 -0.090614 -0.1341 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0409 0.2026 3558670 ACon1_002273 Oc1ccc2c(cc3NC(=O)c4cc5OCOc5c2c34)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 B24 mock treatment -0.207 -0.16161 -0.2391 -0.238 -0.1459 -0.2094 0.0 0.036445 0.0727 -0.217 -0.6656 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C01 compound treatment -0.286 -0.24061 -0.356 0.0 0.092104 0.1322 -0.056 -0.019555 -0.039 -0.1517 -0.3974 3557715 ACon1_002274 OC[C@H]1O[C@@H](O[C@H](CCCCc2ccc(O)c(O)c2)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C02 compound treatment 0.087 0.13239 0.1959 0.194 0.2861 0.4107 -0.059 -0.022555 -0.045 0.3242 0.7091 3559945 ACon1_002275 OC[C@H]1O[C@@H](OC(C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C03 compound treatment -0.696 -0.65061 -0.9626 -0.222 -0.1299 -0.1865 -0.062 -0.025555 -0.051 -0.6928 -0.7057 3558659 ACon1_002276 CC(C)(O)c1ccc2c(CCC3C(C)(CCCC32C)C(=O)O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C04 compound treatment 0.81 0.85539 1.2656 0.882 0.9741 1.3983 0.267 0.30345 0.605 1.8873 0.9529 3553732 ACon1_002277 CC(NC(=O)/C=C/C(=O)O)C(=O)NC(C(C)c1c[nH]c2ccccc12)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C05 compound treatment -0.476 -0.43061 -0.6371 0.0 0.092104 0.1322 -0.071 -0.034555 -0.0689 -0.3313 -0.5063 3553321 ACon1_002278 CC(=O)O[C@@H]/1C\C=C(/C)\C[C@@H](OC(=O)/C(=C/CO)/CO)C2[C@H](OC(=O)C2=C)/C=C1/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C06 compound treatment -0.095 -0.049614 -0.0734 0.059 0.1511 0.2169 0.143 0.17945 0.3578 0.2894 0.6813 3616509 ACon1_002279 CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C07 compound treatment 0.19 0.23539 0.3483 0.75 0.8421 1.2088 0.143 0.17945 0.3578 1.1055 0.8453 3554995 ACon1_002280 COc1cc(O)cc2cc3OC(C)(O)CC(=O)c3c(O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C08 compound treatment 0.0 0.045386 0.0672 0.125 0.2171 0.3116 0.2 0.23645 0.4714 0.4909 0.8625 3554703 ACon1_002281 COC(=O)c1cc(O)cc(O)c1C(=O)c2c(O)cc(C)cc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C09 compound treatment -0.556 -0.51061 -0.7555 0.056 0.1481 0.2126 0.067 0.10345 0.2063 -0.1943 -0.2395 3559543 ACon1_002282 C[C@]12C[C@H]3OC(=O)C(=C)[C@H]3CC2C(=C)CC[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C10 compound treatment -0.182 -0.13661 -0.2021 0.0 0.092104 0.1322 -0.176 -0.13955 -0.2783 -0.201 -0.5456 2107842 ACon1_002283 C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(=O)c3ccccc3)[C@@H](OC(=O)COC(=O)C)[C@]4(C[C@@H]5[C@H](CC(C)(C)C5=O)[C@](C)(C4OC(=O)C)[C@H]2OC(=O)C)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C11 mock treatment -0.043 0.0023863 0.0035 -0.105 -0.012896 -0.0185 0.059 0.095445 0.1903 0.1012 0.5293 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C12 mock treatment -0.129 -0.083614 -0.1237 -0.158 -0.065896 -0.0946 -0.111 -0.074555 -0.1487 -0.2119 -0.9841 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C13 compound treatment 0.087 0.13239 0.1959 -0.158 -0.065896 -0.0946 -0.053 -0.016555 -0.033 0.0394 0.1792 3554771 ACon1_002284 COc1c(O)ccc2C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4cc(C)cc(O)c4C(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C14 compound treatment 0.348 0.39339 0.582 0.0 0.092104 0.1322 0.188 0.22445 0.4475 0.6707 0.8991 3616510 ACon1_002285 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)C=CC(=O)C4(C)C3C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C15 mock treatment 0.125 0.17039 0.2521 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 0.166 0.6266 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C16 mock treatment 0.524 0.56939 0.8424 0.235 0.3271 0.4695 0.143 0.17945 0.3578 0.964 0.9372 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C17 compound treatment 0.227 0.27239 0.403 0.188 0.2801 0.4021 0.2 0.23645 0.4714 0.737 0.9971 3558911 ACon1_002286 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C18 compound treatment 0.476 0.52139 0.7714 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.6615 0.7955 3559669 ACon1_002287 COC(=O)C1(C)CCCC(=C)C1CC/C(=C/CCC2=CC(=O)OC2)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C19 compound treatment 0.333 0.37839 0.5598 0.682 0.7741 1.1112 0.071 0.10745 0.2142 1.0885 0.8621 3555826 ACon1_002288 OC(=O)C1OC(=O)C(CCCCCCCCC=C)C1(O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C20 compound treatment -0.095 -0.049614 -0.0734 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0759 0.4524 3616511 ACon1_002289 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C=C(CO)[C@@H]4[C@H]3C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H]2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C21 compound treatment -0.138 -0.092614 -0.137 0.158 0.2501 0.359 0.063 0.099445 0.1983 0.2426 0.5611 3616514 ACon1_002290 O[C@H]1[C@@H](C[C@@](O)(C[C@H]1OC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)O)OC(=O)/C=C/c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C22 compound treatment -0.636 -0.59061 -0.8738 -0.647 -0.5549 -0.7965 -0.375 -0.33855 -0.675 -1.3541 -0.9946 3616517 ACon1_002291 COC(=O)CC1(C/C=C(\C)/CCC=C(C)C)CC(=O)CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C23 compound treatment -0.04 0.0053863 0.008 -0.19 -0.097896 -0.1405 -0.263 -0.22655 -0.4517 -0.3373 -0.713 3555607 ACon1_002292 O[C@@H]1Cc2c(O)cc3O[C@]4(Oc5cc(O)cc(O)c5[C@H]([C@H]4O)c3c2O[C@@H]1c6ccc(O)cc6)c7ccc(O)cc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 C24 compound treatment 0.148 0.19339 0.2861 0.05 0.1421 0.204 0.263 0.29945 0.5971 0.6277 0.906 3069520 ACon1_002293 COc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D01 compound treatment -0.429 -0.38361 -0.5676 -0.129 -0.036896 -0.053 0.278 0.31445 0.627 0.0037 0.0044 3616522 ACon1_002294 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3C=C[C@@]56OC[C@@]7(CCC(C)(C)C[C@H]76)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D02 mock treatment 0.364 0.40939 0.6057 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.6211 0.8797 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D03 compound treatment -0.182 -0.13661 -0.2021 0.118 0.2101 0.3016 0.133 0.16945 0.3379 0.2525 0.5091 3616525 ACon1_002295 OC[C@H]1O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D04 mock treatment -0.261 -0.21561 -0.319 -0.176 -0.083896 -0.1204 -0.143 -0.10655 -0.2125 -0.3764 -0.9368 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D05 compound treatment 0.524 0.56939 0.8424 0.167 0.2591 0.3719 0.143 0.17945 0.3578 0.9077 0.9188 3616527 ACon1_002296 COC(=O)C1=C[C@@H](C[C@H]2[C@]3(C)C[C@H](OC(=O)[C@H]3CC[C@]21C)c4ccoc4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D06 mock treatment 0.095 0.14039 0.2077 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.1611 0.6351 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D07 compound treatment 0.083 0.12839 0.19 0.167 0.2591 0.3719 -0.059 -0.022555 -0.045 0.2984 0.7105 3616529 ACon1_002297 CC1OC(OC2C(O)COC(OC3C(O)C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC6C7=CCC8C9(C)CC(O)C(OC%10OC(C)C(O)C(OC%11OCC(O)C(OC%12OCC(OC%13OCC(O)(CO)C%13O)C(O)C%12O)C%11O)C%10O)C(C)(CO)C9CCC8(C)C7(C)CC5O)OC(C)C(O)C4OC%14OCC(O)C(O)C%14O)C3O)C2O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D08 mock treatment 0.133 0.17839 0.2639 -0.12 -0.027896 -0.04 -0.167 -0.13055 -0.2603 -0.021 -0.0564 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D09 compound treatment 0.769 0.81439 1.2049 0.1 0.1921 0.2758 -0.143 -0.10655 -0.2125 0.7322 0.5838 3616530 ACon1_002298 CC(C)(O)CCc1cc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D10 mock treatment 0.167 0.21239 0.3142 0.05 0.1421 0.204 -0.111 -0.074555 -0.1487 0.2134 0.5294 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D11 mock treatment -0.385 -0.33961 -0.5025 0.158 0.2501 0.359 0.05 0.086445 0.1724 0.0167 0.026 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D12 mock treatment 0.067 0.11239 0.1663 0.0 0.092104 0.1322 -0.053 -0.016555 -0.033 0.1533 0.713 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D13 compound treatment 0.115 0.16039 0.2373 -0.24 -0.1479 -0.2123 0.059 0.095445 0.1903 0.1243 0.3351 3616533 ACon1_002299 CC1(CO)C(OC2OCC(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)C(O)CC4(C)C1CCC5(C)C4CC=C6C7CC(=C)CCC7(CCC65C)C(=O)OC8OC(CO)C(O)C(O)C8O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D14 mock treatment 0.12 0.16539 0.2447 0.125 0.2171 0.3116 -0.133 -0.096555 -0.1925 0.2101 0.4768 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D15 mock treatment 0.182 0.22739 0.3364 0.375 0.4671 0.6705 0.0 0.036445 0.0727 0.6233 0.827 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D16 mock treatment -0.087 -0.041614 -0.0616 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.0338 0.318 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D17 compound treatment -0.727 -0.68161 -1.0085 -0.294 -0.2019 -0.2898 -0.286 -0.24955 -0.4976 -1.0369 -0.8928 3559611 ACon1_002300 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]5CC[C@@]6(C)C(CC[C@]7(C)C6CC[C@@]89OC[C@@]%10(CCC(C)(C)CC%109)[C@H](O)C[C@]87C)C5(C)C)O[C@@H]3C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D18 mock treatment 0.045 0.090386 0.1337 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1955 0.9697 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D19 compound treatment -0.083 -0.037614 -0.0557 0.167 0.2591 0.3719 -0.125 -0.088555 -0.1766 0.0807 0.1942 3559413 ACon1_002301 COC(=O)[C@H]1CC[C@H](OC(=O)C)[C@]2(C)CC[C@@H](C(C)C)[C@@H](OC(=O)/C=C/c3ccccc3)C12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D20 mock treatment -0.161 -0.11561 -0.1711 -0.545 -0.4529 -0.6501 -0.524 -0.48755 -0.9721 -1.0354 -0.876 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D21 compound treatment -0.094 -0.048614 -0.0719 -0.389 -0.2969 -0.4262 -0.278 -0.24155 -0.4816 -0.5657 -0.8741 3559708 ACon1_002302 CC(OC(=O)/C=C(/C)\COC(=O)C)c1ccc(O)c(c1)C(=O)C=C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D22 mock treatment -0.107 -0.061614 -0.0912 -0.158 -0.065896 -0.0946 -0.059 -0.022555 -0.045 -0.1332 -0.9593 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D23 compound treatment 0.345 0.39039 0.5776 0.105 0.1971 0.2829 -0.111 -0.074555 -0.1487 0.411 0.6226 3558805 ACon1_002303 CC1[C@@H]2CCC3(C)OC43C(O)C=C(C)C4[C@H]2OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 D24 mock treatment 0.0 0.045386 0.0672 -0.15 -0.057896 -0.0831 -0.158 -0.12155 -0.2424 -0.1491 -0.5631 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E01 mock treatment 0.15 0.19539 0.2891 0.1 0.1921 0.2758 0.125 0.16145 0.3219 0.512 0.9979 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E02 mock treatment 0.0 0.045386 0.0672 0.278 0.3701 0.5313 0.2 0.23645 0.4714 0.6177 0.8658 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E03 compound treatment 0.105 0.15039 0.2225 0.235 0.3271 0.4695 0.25 0.28645 0.5711 0.7293 0.9445 3616539 ACon1_002304 COc1cccc2C(=O)c3c(C(=O)c12)c(O)cc4CC(C)(O)CC(=O)c43 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E04 compound treatment -0.05 -0.0046137 -0.0068 -0.187 -0.094896 -0.1362 -0.067 -0.030555 -0.0609 -0.1178 -0.7883 3616542 ACon1_002305 CC(O)/C=C/C1(O)C(C)CC(O)CC1(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E05 compound treatment -0.05 -0.0046137 -0.0068 0.438 0.5301 0.7609 0.2 0.23645 0.4714 0.7076 0.7904 1054502 ACon1_002306 COc1cc2n(C)c3ccccc3c(=O)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E06 compound treatment -0.053 -0.0076137 -0.0113 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 -0.0413 -0.1767 3616546 ACon1_002307 CC1OC(OCC2(C)CCC3(CCC4(C)C(CCC5C6(C)CCC(O)C(C)(COC7OC(CO)C(O)C(O)C7O)C6CCC54C)C3=C2)C(=O)O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E07 compound treatment 0.125 0.17039 0.2521 0.133 0.2251 0.3231 0.0 0.036445 0.0727 0.3741 0.8987 3616548 ACon1_002308 CC(O)CC1CCC(O)C(C)C(=O)OC(CC(C)O)CCC(O)C(C)C(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E08 compound treatment -0.148 -0.10261 -0.1518 -0.062 0.030104 0.0432 -0.071 -0.034555 -0.0689 -0.1025 -0.595 3559871 ACon1_002309 C/C=C\1/CN2C3Cc4c([nH]c5ccc(O)cc45)C2(O)CC1C3CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E09 mock treatment -0.35 -0.30461 -0.4507 -0.167 -0.074896 -0.1075 -0.2 -0.16355 -0.3261 -0.5106 -0.9011 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E10 mock treatment -0.238 -0.19261 -0.285 -0.056 0.036104 0.0518 0.133 0.16945 0.3379 0.0604 0.1358 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E11 compound treatment -0.227 -0.18161 -0.2687 -0.105 -0.012896 -0.0185 -0.062 -0.025555 -0.051 -0.1952 -0.7123 3559551 ACon1_002310 C[C@H]1C[C@H]2OC(=O)C(=C2CC/C(=C/CC1=O)/C)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E12 compound treatment -1.083 -1.0376 -1.5352 -0.632 -0.5399 -0.775 -0.632 -0.59555 -1.1875 -2.0194 -0.9663 3616552 ACon1_002311 CC1CCC2C(=CC3(O)CC(C)(C)CC123)C(=O)OC4OC(C)C(O)C(O)C4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E13 compound treatment 0.05 0.095386 0.1411 0.15 0.2421 0.3475 0.059 0.095445 0.1903 0.392 0.932 3420076 ACon1_002312 CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E14 compound treatment 0.0 0.045386 0.0672 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.249 0.8089 3559755 ACon1_002313 CC1(CCCC(C)(C)C2C3CCC21)C3CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E15 compound treatment -0.105 -0.059614 -0.0882 0.063 0.1551 0.2226 0.063 0.099445 0.1983 0.1921 0.6179 3554678 ACon1_002314 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C)/[C@@H]1CC(=O)OC[C@H]3O[C@@H](OCCc4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]3OC(=O)C[C@H]5\C(=C\C)\[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)OC=C5C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E16 compound treatment 0.0 0.045386 0.0672 -0.062 0.030104 0.0432 0.133 0.16945 0.3379 0.2588 0.7454 3559326 ACon1_002315 CC(=CCC/C(=C/CC(O)/C(=C/Cc1cc(ccc1O)C(=O)O)/C)/C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E17 mock treatment -0.055 -0.0096137 -0.0142 -0.062 0.030104 0.0432 0.133 0.16945 0.3379 0.2118 0.6213 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E18 mock treatment 0.105 0.15039 0.2225 0.063 0.1551 0.2226 -0.067 -0.030555 -0.0609 0.2218 0.6919 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E19 compound treatment -0.571 -0.52561 -0.7777 -0.25 -0.1579 -0.2267 -0.2 -0.16355 -0.3261 -0.7681 -0.8797 3553717 ACon1_002316 CC(CCCCC(O)C(CO)C(=O)OC(CCCCC(C)C/C(=C/C(=C/C(=O)O)/C)/C)C(CO)C(=O)O)C/C(=C/C(=C/C(=O)O)/C)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E20 compound treatment -0.5 -0.45461 -0.6726 -0.353 -0.2609 -0.3745 -0.143 -0.10655 -0.2125 -0.7272 -0.9106 3616556 ACon1_002317 O=C(NCCCCNCCCNC(=O)/C=C/c1ccccc1)/C=C/c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E21 compound treatment 0.095 0.14039 0.2077 0.053 0.1451 0.2083 0.063 0.099445 0.1983 0.3547 0.9997 3554770 ACon1_002318 COc1c(O)cc2C(Oc3cc4C(O)C(C)OC(=O)c4c(O)c3OC)C(C)OC(=O)c2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E22 compound treatment -0.1 -0.054614 -0.0808 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.2175 0.5439 3616560 ACon1_002319 O[C@@H]1[C@@H](COC(=O)/C=C/C2(O)C=CC(=O)C=C2)O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@H]1OC(=O)/C=C/C4(O)C=CC(=O)C=C4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E23 compound treatment 0.3 0.34539 0.511 0.056 0.1481 0.2126 0.125 0.16145 0.3219 0.6036 0.9428 1088382 ACon1_002320 CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 E24 compound treatment -0.346 -0.30061 -0.4448 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.1385 -0.2949 3616565 ACon1_002321 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F01 mock treatment 0.238 0.28339 0.4193 0.105 0.1971 0.2829 -0.053 -0.016555 -0.033 0.3864 0.7622 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F02 mock treatment 0.1 0.14539 0.2151 -0.056 0.036104 0.0518 -0.067 -0.030555 -0.0609 0.1189 0.5183 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F03 compound treatment 0.048 0.093386 0.1382 -0.059 0.033104 0.0475 0.071 0.10745 0.2142 0.2309 0.8904 3212153 ACon1_002322 OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F04 mock treatment 0.15 0.19539 0.2891 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.3374 0.9069 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F05 compound treatment 0.3 0.34539 0.511 0.111 0.2031 0.2915 0.118 0.15445 0.3079 0.6412 0.9655 3616570 ACon1_002323 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H]4CN5CCc6c([nH]c7ccccc67)[C@]5(C[C@@H]31)O4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F06 mock treatment -0.094 -0.048614 -0.0719 -0.176 -0.083896 -0.1204 -0.067 -0.030555 -0.0609 -0.1462 -0.9562 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F07 compound treatment 0.25 0.29539 0.437 0.188 0.2801 0.4021 0.0 0.036445 0.0727 0.5264 0.8799 3616572 ACon1_002324 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC3OCC(O)C(O)C3O)O[C@@H](Oc4cc(O)c5C(=O)CC(Oc5c4)c6ccc(O)cc6)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F08 mock treatment 0.091 0.13639 0.2018 0.0 0.092104 0.1322 -0.053 -0.016555 -0.033 0.1738 0.7137 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F09 mock treatment 0.15 0.19539 0.2891 0.2 0.2921 0.4193 0.063 0.099445 0.1983 0.5235 0.9578 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F10 mock treatment 0.0 0.045386 0.0672 0.105 0.1971 0.2829 0.063 0.099445 0.1983 0.3166 0.8995 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F11 compound treatment -0.091 -0.045614 -0.0675 -0.238 -0.1459 -0.2094 0.235 0.27145 0.5412 0.1526 0.2612 3616576 ACon1_002325 CC(=CCc1cc2C(=O)C(O)C(Oc2c3C(O)C(O)C(C)(C)Oc13)c4ccc(O)cc4)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F12 mock treatment -0.25 -0.20461 -0.3027 0.0 0.092104 0.1322 -0.211 -0.17455 -0.348 -0.2994 -0.6239 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F13 compound treatment 0.263 0.30839 0.4563 0.05 0.1421 0.204 0.0 0.036445 0.0727 0.4232 0.8378 3616580 ACon1_002326 COc1cc(CC2COC(C2COC3OC(CO)C(O)C(O)C3O)c4ccc(O)c(OC)c4)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F14 mock treatment -0.053 -0.0076137 -0.0113 0.053 0.1451 0.2083 0.067 0.10345 0.2063 0.2328 0.7937 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F15 compound treatment -0.4 -0.35461 -0.5247 0.0 0.092104 0.1322 -0.2 -0.16355 -0.3261 -0.4149 -0.6567 2090754 ACon1_002327 COc1ccc(cc1O)C2CC(=O)c3c(O)cc(O)cc3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F16 mock treatment -0.1 -0.054614 -0.0808 -0.187 -0.094896 -0.1362 0.071 0.10745 0.2142 -0.0016 -0.006 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F17 mock treatment -0.048 -0.0026137 -0.0039 -0.105 -0.012896 -0.0185 0.313 0.34945 0.6968 0.3894 0.5586 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F18 mock treatment -0.207 -0.16161 -0.2391 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.0574 0.1676 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F19 compound treatment 0.4 0.44539 0.659 0.294 0.3861 0.5542 0.133 0.16945 0.3379 0.8955 0.9681 3559435 ACon1_002328 COc1c2occc2c(OCC(OC(=O)/C(=C\C)/C)C(C)(C)O)c3ccc(=O)oc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F20 mock treatment -0.167 -0.12161 -0.1799 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 -0.1387 -0.4705 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F21 compound treatment 0.05 0.095386 0.1411 0.056 0.1481 0.2126 0.133 0.16945 0.3379 0.3993 0.9431 3558554 ACon1_002329 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@H]7OC[C@](O)(CO)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F22 mock treatment 0.095 0.14039 0.2077 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.1668 0.6635 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F23 compound treatment -0.227 -0.18161 -0.2687 -0.048 0.044104 0.0633 -0.059 -0.022555 -0.045 -0.1446 -0.5168 3616583 ACon1_002330 OC(=O)c1cc(O)c(O)c(O)c1Oc2cc3C(=O)OC[C@H]4O[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H](OC(=O)c6cc(O)c(O)c(O)c6)[C@@H](OC(=O)c7cc(O)c(O)c(O)c7)[C@@H]4OC(=O)c8cc(O)c(O)c(O)c8-c3c(O)c2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 F24 mock treatment 0.091 0.13639 0.2018 -0.048 0.044104 0.0633 -0.111 -0.074555 -0.1487 0.0672 0.2601 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G01 compound treatment 0.13 0.17539 0.2595 -0.105 -0.012896 -0.0185 -0.105 -0.068555 -0.1367 0.0602 0.2049 3557489 ACon1_002331 CC12CC3(CC2C1CC34)CC(O)C5C(C)(CO)CCCC45C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G02 compound treatment 0.409 0.45439 0.6723 0.053 0.1451 0.2083 0.133 0.16945 0.3379 0.7035 0.9011 3557405 ACon1_002332 CCCC(O)C(O)C1CC(=CC(=O)O1)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G03 mock treatment -0.083 -0.037614 -0.0557 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.2393 0.6519 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G04 mock treatment 0.15 0.19539 0.2891 0.118 0.2101 0.3016 -0.143 -0.10655 -0.2125 0.2184 0.4659 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G05 compound treatment -0.227 -0.18161 -0.2687 -0.062 0.030104 0.0432 -0.2 -0.16355 -0.3261 -0.3185 -0.7498 3554767 ACon1_002333 COc1c(O)c2c(CCC3C(C)(C)CCC[C@@]32C(=O)O)cc1C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G06 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 0.004 0.0163 3616588 ACon1_002334 COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G07 compound treatment -0.136 -0.090614 -0.1341 0.45 0.5421 0.7782 0.133 0.16945 0.3379 0.5669 0.6601 1034509 ACon1_002335 Cc1cc(=O)c2COc3cc(O)c(O)c(C(=O)O)c3-c2o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G08 compound treatment -0.714 -0.66861 -0.9892 -0.625 -0.5329 -0.7649 -0.375 -0.33855 -0.675 -1.4025 -0.9869 3552648 ACon1_002336 C[C@@H]1C[C@H](O)/C=C/[C@H](O)[C@@H](O)CC(=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G09 compound treatment -0.045 3.8632E-4 6.0E-4 0.059 0.1511 0.2169 -0.062 -0.025555 -0.051 0.0961 0.4315 3557256 ACon1_002337 CC(=O)c1c(O)cc(O)cc1CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G10 compound treatment 0.0 0.045386 0.0672 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.2035 0.8677 3555790 ACon1_002338 O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N4CCCC41 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G11 compound treatment -0.815 -0.76961 -1.1387 -0.583 -0.4909 -0.7047 -0.273 -0.23655 -0.4717 -1.3366 -0.9414 3616592 ACon1_002339 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G12 compound treatment -0.296 -0.25061 -0.3708 0.1 0.1921 0.2758 -0.053 -0.016555 -0.033 -0.0739 -0.1596 3616597 ACon1_002340 CCCC1(O)Cc2c(O1)c3c(O)cccc3cc2C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G13 compound treatment -0.696 -0.65061 -0.9626 0.1 0.1921 0.2758 0.158 0.19445 0.3877 -0.1727 -0.1609 3558181 ACon1_002341 COc1cc(ccc1O)C2OCC3C(OC(=O)C23)c4ccc5OCOc5c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G14 compound treatment 0.238 0.28339 0.4193 1.429 1.5211 1.813 -0.062 -0.025555 -0.051 1.2594 0.6765 1029487 ACon1_002342 OCC(O)Cc1ccc2OCOc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G15 compound treatment -0.318 -0.27261 -0.4033 -0.222 -0.1299 -0.1865 -0.375 -0.33855 -0.675 -0.7303 -0.9036 3553721 ACon1_002343 CC(CCCCCC(O)C(CO)C(=O)O)C/C(=C/C(=C/C(=O)O)/C)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G16 compound treatment -0.333 -0.28761 -0.4255 0.235 0.3271 0.4695 0.067 0.10345 0.2063 0.1445 0.2168 3554667 ACon1_002344 COC(=O)C1(CO)C2Cc3c(C4CC1/C(=C\C)/CN42)n(C)c5ccccc35 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G17 compound treatment 0.227 0.27239 0.403 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.6599 0.9968 3558054 ACon1_002345 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\CO)/[C@@H]1CC(=O)OCCc3ccc(O)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G18 compound treatment -0.429 -0.38361 -0.5676 0.063 0.1551 0.2226 0.0 0.036445 0.0727 -0.1572 -0.256 3553083 ACon1_002346 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5CC(CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)N9C[C@@H](C)CC[C@H]19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G19 mock treatment 0.087 0.13239 0.1959 0.444 0.5361 0.7696 0.0 0.036445 0.0727 0.5993 0.7516 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G20 mock treatment 0.409 0.45439 0.6723 0.333 0.4251 0.6102 0.133 0.16945 0.3379 0.9355 0.9657 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G21 compound treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 -0.312 -0.27555 -0.5494 -0.251 -0.4518 3557521 ACon1_002347 COc1cc(/C=C/C(=O)OC2C(O)C(O)C(OC3(CO)OC(CO)C(O)C3O)OC2COC(=O)c4cc(OC)c(OC)c(OC)c4)cc(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G22 compound treatment 0.19 0.23539 0.3483 0.0 0.092104 0.1322 0.056 0.092445 0.1843 0.3838 0.9235 3557725 ACon1_002348 OC[C@H]1OC(Oc2cc(O)c3c(=O)c(O)c(oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G23 compound treatment -0.296 -0.25061 -0.3708 -0.292 -0.1999 -0.2869 0.0 0.036445 0.0727 -0.3378 -0.712 3558206 ACon1_002349 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c6ccc(O)cc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 G24 compound treatment 0.179 0.22439 0.332 0.2 0.2921 0.4193 -0.111 -0.074555 -0.1487 0.3479 0.6268 1011276 ACon1_002350 COc1ccc2CC3N(C)CCc4cc5OCOc5c(c34)-c2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H01 compound treatment -0.458 -0.41261 -0.6105 0.053 0.1451 0.2083 0.118 0.15445 0.3079 -0.0544 -0.0761 3616603 ACon1_002351 O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H02 mock treatment 0.167 0.21239 0.3142 0.118 0.2101 0.3016 -0.067 -0.030555 -0.0609 0.3204 0.7285 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H03 mock treatment 0.13 0.17539 0.2595 -0.062 0.030104 0.0432 0.067 0.10345 0.2063 0.2939 0.879 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H04 mock treatment -0.087 -0.041614 -0.0616 0.188 0.2801 0.4021 -0.214 -0.17755 -0.354 -0.0078 -0.0145 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H05 compound treatment 0.08 0.12539 0.1855 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2254 0.9426 3616608 ACon1_002352 COC(=O)C1=CC(=C[C@H]2[C@]3(C)C[C@H](OC(=O)[C@H]3CC[C@]21C)c4ccoc4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H06 mock treatment -0.042 0.0033863 0.005 -0.15 -0.057896 -0.0831 -0.2 -0.16355 -0.3261 -0.2334 -0.6934 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H07 compound treatment 0.625 0.67039 0.9919 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.8348 0.7942 3616611 ACon1_002353 CC(C)(CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C[C@@H]3C(=CC[C@]4(C(=O)O)C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@]54C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H08 mock treatment -0.5 -0.45461 -0.6726 -0.048 0.044104 0.0633 -0.125 -0.088555 -0.1766 -0.4537 -0.6498 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H09 compound treatment 0.25 0.29539 0.437 0.111 0.2031 0.2915 0.118 0.15445 0.3079 0.5984 0.9827 3616613 ACon1_002354 Oc1ccccc1Cc2c(O)cc(O)c3C(=O)C[C@@H](Oc23)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H10 mock treatment -0.036 0.0093863 0.0139 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.1702 0.7701 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H11 compound treatment -0.2 -0.15461 -0.2288 0.2 0.2921 0.4193 -0.056 -0.019555 -0.039 0.0875 0.1826 3558021 ACon1_002355 OCC1OC(C(O)C(O)C1O)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccc(O)c(O)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H12 mock treatment 0.029 0.074386 0.1101 -0.167 -0.074896 -0.1075 0.105 0.14145 0.282 0.1643 0.5114 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H13 compound treatment -0.238 -0.19261 -0.285 -0.211 -0.1189 -0.1707 -0.059 -0.022555 -0.045 -0.289 -0.8623 3616618 ACon1_002356 CC(O)CCCc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H14 mock treatment 0.087 0.13239 0.1959 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.2836 0.9288 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H15 compound treatment 0.545 0.59039 0.8735 0.125 0.2171 0.3116 0.0 0.036445 0.0727 0.7262 0.7806 3616621 ACon1_002357 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@@H]1O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H16 mock treatment -0.042 0.0033863 0.005 0.063 0.1551 0.2226 -0.133 -0.096555 -0.1925 0.0203 0.0689 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H17 compound treatment -0.333 -0.28761 -0.4255 0.714 0.8061 1.1571 0.5 0.53645 1.0696 1.0399 0.6371 3559631 ACon1_002358 COc1ccc(OC)c(/C=C/C(=O)O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H18 mock treatment 0.038 0.083386 0.1234 0.15 0.2421 0.3475 -0.118 -0.081555 -0.1626 0.178 0.4416 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H19 mock treatment 0.167 0.21239 0.3142 0.0 0.092104 0.1322 0.118 0.15445 0.3079 0.4356 0.9481 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H20 mock treatment -0.037 0.0083863 0.0124 -0.077 0.015104 0.0217 -0.059 -0.022555 -0.045 -0.0063 -0.1221 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H21 compound treatment 0.108 0.15339 0.2269 0.211 0.3031 0.4351 0.167 0.20345 0.4056 0.6164 0.9682 3559126 ACon1_002359 CO[C@]1(OC[C@@H]2[C@H](OC[C@@]21O)c3ccc4OCOc4c3)c5ccc6OCOc6c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H22 mock treatment -0.379 -0.33361 -0.4936 0.053 0.1451 0.2083 0.118 0.15445 0.3079 0.0131 0.0212 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H23 compound treatment -0.437 -0.39161 -0.5794 -0.714 -0.6219 -0.8927 -0.409 -0.37255 -0.7428 -1.2788 -0.9853 3558476 ACon1_002360 COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c3ccc(O)c(OC)c3)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 H24 mock treatment -0.324 -0.27861 -0.4122 -0.158 -0.065896 -0.0946 0.167 0.20345 0.4056 -0.0584 -0.0997 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I01 compound treatment -0.211 -0.16561 -0.245 -0.05 0.042104 0.0604 0.118 0.15445 0.3079 0.0712 0.1789 1086162 ACon1_002361 COc1c2ccoc2c(OC)c3oc(=O)ccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I02 compound treatment -0.105 -0.059614 -0.0882 0.167 0.2591 0.3719 0.067 0.10345 0.2063 0.2829 0.6513 3557472 ACon1_002362 COC1=CC(=O)CC(C)C21Oc3cc(OC)cc(O)c3C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I03 compound treatment 0.053 0.098386 0.1456 -0.062 0.030104 0.0432 0.125 0.16145 0.3219 0.2948 0.8284 3553181 ACon1_002363 CC(=C1CC[C@@]2(CO[C@@H]3C2)C1CC[C@]3(O)C(=O)O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I04 compound treatment 0.05 0.095386 0.1411 0.118 0.2101 0.3016 0.2 0.23645 0.4714 0.5278 0.9144 3616624 ACon1_002364 COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(C)NC(=O)/C=C/C(=O)O)C(C)c3c[nH]c4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I05 mock treatment 0.027 0.072386 0.1071 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.326 0.8029 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I06 mock treatment -0.158 -0.11261 -0.1666 0.063 0.1551 0.2226 0.067 0.10345 0.2063 0.1514 0.4374 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I07 compound treatment -0.304 -0.25861 -0.3826 -0.187 -0.094896 -0.1362 0.0 0.036445 0.0727 -0.2576 -0.6243 3616627 ACon1_002365 C[C@H]1[C@H](O)CCC2=C[C@@H](O)[C@@]3(O[C@@H]3[C@]12C)C(=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I08 compound treatment 0.13 0.17539 0.2595 0.222 0.3141 0.4509 0.071 0.10745 0.2142 0.5338 0.9488 3557433 ACon1_002366 C[C@]1([C@H](O)CC(=O)c2coc3C(=O)c4c5CCC(=O)c5ccc41)c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I09 compound treatment -0.143 -0.097614 -0.1444 -0.111 -0.018896 -0.0271 -0.133 -0.096555 -0.1925 -0.2102 -0.8679 3554518 ACon1_002367 CO[C@H]1C(=O)Nc2ccc(CC=C(C)C)c(O)c2[C@]1(O)c3ccc(OC)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I10 compound treatment -0.5 -0.45461 -0.6726 -0.529 -0.4369 -0.6271 -0.267 -0.23055 -0.4597 -1.0158 -0.988 3616630 ACon1_002368 COc1cc2oc(C)cc(=O)c2c(O)c1CSCC(O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I11 compound treatment -0.2 -0.15461 -0.2288 0.167 0.2591 0.3719 0.688 0.72445 1.4445 0.9166 0.6074 3558142 ACon1_002369 OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@H]4OC(=O)C(=C)[C@@H]4[C@H](O)CC3=C)C2=C)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I12 compound treatment -0.72 -0.67461 -0.9981 -0.278 -0.1859 -0.2668 -0.118 -0.081555 -0.1626 -0.8242 -0.788 3616631 ACon1_002370 C/C=C/CCCCC(=O)C(C)C(=O)N1CCC=C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I13 compound treatment -0.105 -0.059614 -0.0882 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.1113 0.4684 3554843 ACon1_002371 COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)C)c2)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I14 compound treatment 0.111 0.15639 0.2314 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.3008 0.9244 1403 ACon1_002372 COC(=O)C1=CCCN(C)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I15 compound treatment -0.476 -0.43061 -0.6371 -0.294 -0.2019 -0.2898 -0.312 -0.27555 -0.5494 -0.8524 -0.9579 3552057 ACon1_002373 C/C=C/C(O)C(C)CC(C)C(OC(=O)CCC(=O)O)C(C)/C=C/C=C/C=C(\C)/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I16 compound treatment -0.4 -0.35461 -0.5247 0.063 0.1551 0.2226 0.067 0.10345 0.2063 -0.0553 -0.0912 3554656 ACon1_002374 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C32)C)c4ccoc4)[C@H](OC(=O)C)C5[C@@](C)(C=CC(=O)[C@]15C)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I17 compound treatment -0.571 -0.52561 -0.7777 -0.389 -0.2969 -0.4262 -0.333 -0.29655 -0.5913 -1.0364 -0.9724 3551981 ACon1_002375 C/C(=C\CCC1(C)C2CCC(C2)C1(C)O)/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I18 compound treatment 0.579 0.62439 0.9238 0.313 0.4051 0.5815 0.2 0.23645 0.4714 1.1413 0.9598 3616633 ACon1_002376 COc1cc(cc2OCOc21)C3OCC4C(OCC34)c5ccc(OC)c(OC)c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I19 compound treatment -0.739 -0.69361 -1.0262 -0.529 -0.4369 -0.6271 -0.267 -0.23055 -0.4597 -1.22 -0.9475 3559399 ACon1_002377 OC[C@H]1O[C@@H](O[C@H](C#N)c2ccccc2)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I20 compound treatment 0.043 0.088386 0.1308 0.056 0.1481 0.2126 0.067 0.10345 0.2063 0.3173 0.98 3616634 ACon1_002378 CC(CC(C)OC(=O)/C=C/c1ccc(O)cc1)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I21 mock treatment 0.038 0.083386 0.1234 0.118 0.2101 0.3016 0.067 0.10345 0.2063 0.3644 0.945 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I22 mock treatment 0.0 0.045386 0.0672 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.2035 0.8677 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I23 compound treatment 0.05 0.095386 0.1411 -0.053 0.039104 0.0561 0.118 0.15445 0.3079 0.2917 0.8495 3559277 ACon1_002379 CC(=O)C12CC(CCC2(C)CCC1O)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 I24 compound treatment 0.115 0.16039 0.2373 0.0 0.092104 0.1322 -0.308 -0.27155 -0.5415 -0.0993 -0.1639 3616636 ACon1_002380 OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](OC(=O)/C=C/C3(O)C=CC(=O)C=C3)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J01 compound treatment 0.048 0.093386 0.1382 -0.3 -0.2079 -0.2984 -0.167 -0.13055 -0.2603 -0.2428 -0.5789 3616638 ACon1_002381 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3(C)Oc4cc5occ(c6ccc(O)cc6)c(=O)c5c(O)c4C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J02 mock treatment -0.053 -0.0076137 -0.0113 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1118 0.7389 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J03 compound treatment -0.05 -0.0046137 -0.0068 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.1915 0.7812 3616640 ACon1_002382 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccccc3)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J04 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J05 mock treatment 0.143 0.18839 0.2787 0.0 0.092104 0.1322 0.25 0.28645 0.5711 0.567 0.8735 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J06 mock treatment 0.0 0.045386 0.0672 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.2035 0.8677 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J07 compound treatment 0.524 0.56939 0.8424 0.588 0.6801 0.9763 0.533 0.56945 1.1354 1.7056 0.9927 3616641 ACon1_002383 CC1(CO)C(CCC2(C)C1CCC3(C)C2CC=C4C5CC(=C)CCC5(CCC43C)C(=O)OC6OC(CO)C(O)C(O)C6OC7OCC(O)C(O)C7O)OC8OC(CO)C(O)C(O)C8O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J08 mock treatment 0.0 0.045386 0.0672 -0.105 -0.012896 -0.0185 -0.067 -0.030555 -0.0609 -0.0071 -0.0766 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J09 compound treatment 0.2 0.24539 0.3631 0.278 0.3701 0.5313 0.067 0.10345 0.2063 0.6354 0.9404 3616643 ACon1_002384 COc1cc(cc2CC(Oc21)C(=C)C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J10 mock treatment 0.0 0.045386 0.0672 -0.048 0.044104 0.0633 0.063 0.099445 0.1983 0.1898 0.8678 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J11 compound treatment 24.174 24.219 3.2164 17.524 17.616 3.0416 20.118 20.154 4.2656 6.0758 0.9883 3616644 ACon1_002385 CC(=CCc1cc2[C@@H]3COc4c(O)c(O)ccc4[C@@H]3Oc2cc1O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J12 mock treatment -0.532 -0.48661 -0.72 -0.182 -0.089896 -0.129 -0.056 -0.019555 -0.039 -0.5127 -0.6999 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J13 compound treatment 0.333 0.37839 0.5598 0.3 0.3921 0.5628 -0.176 -0.13955 -0.2783 0.4875 0.5796 3616646 ACon1_002386 O[C@@H]1[C@@H](O)[C@H](Oc2ccc(cc2)c3coc4cc(O)ccc4c3=O)O[C@@H]([C@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J14 mock treatment 0.0 0.045386 0.0672 0.111 0.2031 0.2915 -0.2 -0.16355 -0.3261 0.0188 0.0425 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J15 compound treatment -0.476 -0.43061 -0.6371 -0.167 -0.074896 -0.1075 -0.125 -0.088555 -0.1766 -0.5319 -0.794 3616648 ACon1_002387 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](CO)O[C@H]4OC(=O)[C@@]56CCC(C)(C)C[C@H]6C7=CCC8[C@@]9(C)C[C@H](O)[C@H](O[C@@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10O)C(=O)O)[C@@](C)(CO)C9[C@H](O)C[C@@]8(C)[C@]7(C)C[C@H]5O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J16 mock treatment -0.2 -0.15461 -0.2288 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 -0.0602 -0.2451 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J17 compound treatment 0.1 0.14539 0.2151 0.167 0.2591 0.3719 0.25 0.28645 0.5711 0.6687 0.9356 3557669 ACon1_002388 C[C@H]1[C@H]2[C@H](CC3[C@@H]4CC=C5C[C@H](O)C[C@@H](O)[C@]5(C)C4CC[C@]23C)O[C@]61OCC(=C)[C@H](O)[C@@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J18 mock treatment -0.308 -0.26261 -0.3886 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 -0.2038 -0.5134 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J19 compound treatment 0.238 0.28339 0.4193 0.0 0.092104 0.1322 -0.375 -0.33855 -0.675 -0.0713 -0.0885 3559791 ACon1_002389 COc1ccc(cc1)C(=O)O[C@H]2CC(=CC[C@@]3(C)[C@@H](O)C[C@@](O)(C(C)C)[C@H]23)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J20 mock treatment -0.13 -0.084614 -0.1252 -0.158 -0.065896 -0.0946 0.059 0.095445 0.1903 -0.017 -0.069 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J21 mock treatment 0.1 0.14539 0.2151 0.167 0.2591 0.3719 0.067 0.10345 0.2063 0.458 0.961 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J22 mock treatment 0.091 0.13639 0.2018 -0.04 0.052104 0.0748 -0.125 -0.088555 -0.1766 0.0577 0.2074 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J23 mock treatment -0.091 -0.045614 -0.0675 0.2 0.2921 0.4193 0.118 0.15445 0.3079 0.3809 0.7261 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 J24 mock treatment 0.02 0.065386 0.0967 -0.087 0.0051041 0.0073 -0.111 -0.074555 -0.1487 -0.0257 -0.145 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K01 compound treatment -0.087 -0.041614 -0.0616 0.1 0.1921 0.2758 -0.444 -0.40755 -0.8126 -0.3455 -0.4016 3554199 ACon1_002390 CCc1c(O)cc(O)c2C(=O)C[C@@H](C)Oc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K02 compound treatment 0.0 0.045386 0.0672 0.095 0.1871 0.2686 0.188 0.22445 0.4475 0.4522 0.8593 3559924 ACon1_002391 CC1CCC(=C)/C(=C\C=C/CC1(C)CCC2=CC(=O)OC2O)/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K03 compound treatment -0.36 -0.31461 -0.4655 -0.381 -0.2889 -0.4147 -0.176 -0.13955 -0.2783 -0.6688 -0.9797 3558269 ACon1_002392 C[C@@]1(O)CCC[C@]2(C)CC[C@H](C[C@@H]12)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K04 compound treatment 0.182 0.22739 0.3364 0.0 0.092104 0.1322 -0.143 -0.10655 -0.2125 0.1479 0.3528 3559641 ACon1_002393 O/C(=C\C(=O)/C=C/c1ccccc1)/C=C/c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K05 compound treatment 0.261 0.30639 0.4533 -0.059 0.033104 0.0475 0.125 0.16145 0.3219 0.475 0.8513 3554959 ACon1_002394 COc1cc(O)c(C(=O)C)c(CC(=O)O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K06 compound treatment -0.333 -0.28761 -0.4255 0.125 0.2171 0.3116 0.133 0.16945 0.3379 0.1293 0.2064 3616650 ACon1_002395 COc1cc(oc(=O)c1C)/C(=C/C(C)O)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K07 mock treatment 0.136 0.18139 0.2684 0.188 0.2801 0.4021 0.333 0.36945 0.7366 0.8124 0.922 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K08 mock treatment 0.048 0.093386 0.1382 0.067 0.1591 0.2284 0.267 0.30345 0.605 0.561 0.8482 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K09 compound treatment 0.571 0.61639 0.912 0.235 0.3271 0.4695 0.4 0.43645 0.8702 1.3 0.9665 3559867 ACon1_002396 COc1c(O)cc2CCNC3Cc4ccccc4-c1c32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K10 compound treatment 0.6 0.64539 0.9549 0.2 0.2921 0.4193 0.421 0.45745 0.9121 1.32 0.9527 3616653 ACon1_002397 CC(CCO)/C=C(/C)\C=C\C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K11 compound treatment -0.16 -0.11461 -0.1696 0.0 0.092104 0.1322 0.167 0.20345 0.4056 0.2126 0.4631 3558744 ACon1_002398 COc1cc(/C=C/CO)cc(OC)c1OC\C=C(/C)\CCC=C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K12 compound treatment 0.6 0.64539 0.9549 0.4 0.4921 0.7064 0.316 0.35245 0.7027 1.3649 0.989 3616654 ACon1_002399 CC1CCCC[C@@H]2[C@@H](CC(=O)O1)[C@@H](O)C=CC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K13 compound treatment -0.2 -0.15461 -0.2288 0.0 0.092104 0.1322 -0.056 -0.019555 -0.039 -0.0783 -0.293 3557992 ACon1_002400 C[C@@H]1C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@H](C[C@@H]3[C@@H](OC(=O)C)[C@]12OC3(C)C)OC(=O)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K14 compound treatment 0.4 0.44539 0.659 -0.058 0.034104 0.049 0.125 0.16145 0.3219 0.5946 0.8089 2732 ACon1_002401 Cc1cc(=O)oc2cc(O)ccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K15 mock treatment -0.293 -0.24761 -0.3664 -0.294 -0.2019 -0.2898 -0.391 -0.35455 -0.7069 -0.787 -0.9288 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K16 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.2388 0.9165 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K17 compound treatment 0.182 0.22739 0.3364 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.4564 0.943 3554976 ACon1_002402 COc1cc(O)c(Oc2cc(C)cc(O)c2C(=O)O)c(CO)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K18 compound treatment 0.182 0.22739 0.3364 0.118 0.2101 0.3016 0.133 0.16945 0.3379 0.5634 0.9987 3616656 ACon1_002403 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@@H](C[C@]3(C)OC(=O)C)OC(=O)/C=C/c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K19 compound treatment 0.5 0.54539 0.8069 0.294 0.3861 0.5542 0.125 0.16145 0.3219 0.9717 0.943 3559928 ACon1_002404 COC1OC(=O)C(=C1)CCC2(C)C/C=C\C=C(\C(=O)O)/C(=C)CCC2C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K20 compound treatment -0.217 -0.17161 -0.2539 -0.125 -0.032896 -0.0472 -0.071 -0.034555 -0.0689 -0.2136 -0.7992 3558737 ACon1_002405 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K21 compound treatment -0.609 -0.56361 -0.8339 -0.176 -0.083896 -0.1204 0.063 0.099445 0.1983 -0.4365 -0.5043 3557421 ACon1_002406 Cc1cc(O)cc(Oc2cc(C)cc(O)c2O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K22 compound treatment 0.476 0.52139 0.7714 0.45 0.5421 0.7782 0.111 0.14745 0.294 1.0644 0.9382 3616657 ACon1_002407 CC1CCC2(CCC3(C(=O)O)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C)C(=O)OC6OC(CO)C(O)C(O)C6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K23 mock treatment -0.36 -0.31461 -0.4655 0.0 0.092104 0.1322 -0.056 -0.019555 -0.039 -0.2149 -0.4427 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 K24 mock treatment 0.032 0.077386 0.1145 -0.1 -0.0078959 -0.0113 -0.1 -0.063555 -0.1267 -0.0136 -0.0795 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L01 compound treatment -0.143 -0.097614 -0.1444 -0.263 -0.1709 -0.2453 0.118 0.15445 0.3079 -0.0472 -0.1126 3616659 ACon1_002408 C/C(=C\CCC(=C)C1(O)CCC(=CC1)C)/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L02 mock treatment -0.143 -0.097614 -0.1444 0.059 0.1511 0.2169 -0.067 -0.030555 -0.0609 0.0067 0.0249 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L03 compound treatment -0.682 -0.63661 -0.9419 -0.25 -0.1579 -0.2267 -0.2 -0.16355 -0.3261 -0.8629 -0.8442 3616661 ACon1_002409 OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)/C=C/c2ccc3O[C@@H]([C@@H](Oc3c2)C(=O)O)c4ccc(O)c(O)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L04 mock treatment 0.115 0.16039 0.2373 0.125 0.2171 0.3116 0.133 0.16945 0.3379 0.512 0.9898 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L05 compound treatment 0.231 0.27639 0.4089 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3544 0.813 3616663 ACon1_002410 COC(=O)C1CC(=O)C[C@@H]2[C@@]1(C)CC[C@@H]3C(=O)O[C@@H](C[C@]32C)c4ccoc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L06 mock treatment -0.222 -0.17661 -0.2613 0.0 0.092104 0.1322 -0.167 -0.13055 -0.2603 -0.2248 -0.5738 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L07 mock treatment 0.296 0.34139 0.5051 -0.118 -0.025896 -0.0372 -0.167 -0.13055 -0.2603 0.1199 0.2105 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L08 mock treatment -1.25 -1.2046 -1.7823 -0.368 -0.2759 -0.396 0.056 0.092445 0.1843 -1.1512 -0.6274 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L09 compound treatment 0.0 0.045386 0.0672 -0.304 -0.2119 -0.3042 -0.524 -0.48755 -0.9721 -0.6981 -0.6839 3616665 ACon1_002411 C/C(=C\CCC(C)(OC1OCC(O)C(O)C1OC(=O)\C(=C\CCC(C)(O)C=C)\C)C=C)/C(=O)OC2CC3(C(O)CC4(C)C(=CCC5C6(C)CCC(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OCC(O)C(O)C9O)C8O)C(O)C7O)C(C)(C)C6CCC54C)C3CC2(C)C)C(=O)OC%10OCC(OC%11OC(CO)C(O)C(OC%12OC(CO)C(OC%13OC(CO)C(O)C(O)C%13O)C(O)C%12O)C%11O)C(O)C%10O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L10 mock treatment -0.172 -0.12661 -0.1873 0.0 0.092104 0.1322 0.176 0.21245 0.4236 0.2127 0.4417 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L11 compound treatment 0.6 0.64539 0.9549 0.636 0.7281 1.0452 0.5 0.53645 1.0696 1.7723 0.9988 3616667 ACon1_002412 CC1OC(OC2C(O)C(O)C(C)OC2OC3(C)CC(OC4OC(CO)C(O)C(OC(=O)C)C4O)C5C(CCC6C(C)(C)CCCC65C)O3)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L12 mock treatment 0.088 0.13339 0.1974 -0.05 0.042104 0.0604 -0.105 -0.068555 -0.1367 0.0699 0.2824 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L13 compound treatment 0.143 0.18839 0.2787 0.0 0.092104 0.1322 -0.118 -0.081555 -0.1626 0.1434 0.4111 3558283 ACon1_002413 C[C@H]1[C@H]2[C@H](CC3C4C[C@@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)C4CC[C@]23C)O[C@@]%111CCC(C)CO%11 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L14 mock treatment -0.154 -0.10861 -0.1607 -0.235 -0.1429 -0.2051 -0.133 -0.096555 -0.1925 -0.3224 -0.995 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L15 mock treatment 0.087 0.13239 0.1959 0.125 0.2171 0.3116 0.133 0.16945 0.3379 0.4881 0.9769 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L16 mock treatment 0.192 0.23739 0.3512 -0.125 -0.032896 -0.0472 -0.133 -0.096555 -0.1925 0.0644 0.1596 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L17 compound treatment 0.172 0.21739 0.3216 0.235 0.3271 0.4695 0.15 0.18645 0.3718 0.6714 0.9877 3559686 ACon1_002414 COc1ccc(C[C@H]2COC(=O)[C@]2(O)Cc3ccc(O)c(OC)c3)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L18 mock treatment -0.074 -0.028614 -0.0423 -0.042 0.050104 0.0719 -0.143 -0.10655 -0.2125 -0.1056 -0.4625 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L19 compound treatment 0.448 0.49339 0.73 0.118 0.2101 0.3016 0.222 0.25845 0.5153 0.8931 0.947 3557479 ACon1_002415 CC(=CCc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccc(O)c(O)c3)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L20 mock treatment 0.353 0.39839 0.5894 -0.211 -0.1189 -0.1707 0.0 0.036445 0.0727 0.2837 0.4592 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L21 compound treatment 0.229 0.27439 0.406 -0.227 -0.1349 -0.1936 -0.048 -0.011555 -0.023 0.1093 0.2427 3558013 ACon1_002416 CC(=O)O[C@H]1CC(C)(C)CC2[C@@]31CO[C@]42CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]7O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L22 mock treatment 0.0 0.045386 0.0672 0.227 0.3191 0.4581 0.056 0.092445 0.1843 0.4097 0.8221 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L23 mock treatment -0.167 -0.12161 -0.1799 0.045 0.1371 0.1968 0.238 0.27445 0.5472 0.3257 0.535 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 L24 mock treatment 0.054 0.099386 0.147 -0.05 0.042104 0.0604 -0.1 -0.063555 -0.1267 0.0466 0.2294 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M01 compound treatment 0.167 0.21239 0.3142 0.316 0.4081 0.5858 0.176 0.21245 0.4236 0.7642 0.9695 3557425 ACon1_002417 C/C=C(\C)/C(=O)OC1CCC(=O)OC1\C=C\C(O)C(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M02 compound treatment 0.05 0.095386 0.1411 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.3382 0.8362 3557333 ACon1_002418 Cc1cc2cc(O)cc(O)c2c(=O)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M03 compound treatment -0.3 -0.25461 -0.3767 -0.118 -0.025896 -0.0372 -0.118 -0.081555 -0.1626 -0.3328 -0.8079 3559679 ACon1_002419 COC(=O)[C@@H]1C[C@@H](O)C[C@]2(C)[C@@H]1CC[C@]3(C[C@H]4CC[C@H]32)[C@@H](O)C4=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M04 compound treatment -0.238 -0.19261 -0.285 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 -0.1498 -0.503 1110474 ACon1_002420 COc1ccc2c(=O)c(O)c(oc2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M05 compound treatment -0.45 -0.40461 -0.5986 -0.235 -0.1429 -0.2051 0.0 0.036445 0.0727 -0.4221 -0.6627 3553164 ACon1_002421 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@H](OC[C@H]34)c5ccc6OCOc6c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M06 compound treatment -0.2 -0.15461 -0.2288 -0.176 -0.083896 -0.1204 -0.067 -0.030555 -0.0609 -0.2368 -0.8915 3557719 ACon1_002422 CCCCC/C=C/C=C/C(O)CCCCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M07 compound treatment -0.227 -0.18161 -0.2687 -0.294 -0.2019 -0.2898 0.0 0.036445 0.0727 -0.2805 -0.6981 3616668 ACon1_002423 CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(=C/C=C\[C@H](OC)[C@@H](OC(=O)N)/C(=C/[C@H](C)[C@H]1O)/C)/C)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M08 compound treatment -0.524 -0.47861 -0.7081 -0.294 -0.2019 -0.2898 -0.2 -0.16355 -0.3261 -0.7644 -0.9191 3559706 ACon1_002424 COc1cc(O)c2c(=O)cc(oc2c1)c3cc(OC)c(OC)c(O)c3OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M09 mock treatment -0.115 -0.069614 -0.103 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 -0.0672 -0.5219 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M10 mock treatment 0.048 0.093386 0.1382 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.2445 0.9269 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M11 compound treatment 0.286 0.33139 0.4903 0.579 0.6711 0.9633 0.167 0.20345 0.4056 1.0735 0.9298 3558746 ACon1_002425 COc1cc(/C=C/CO)ccc1OC\C=C(/C)\CCC=C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M12 compound treatment -0.393 -0.34761 -0.5143 0.0 0.092104 0.1322 -0.059 -0.022555 -0.045 -0.2466 -0.4627 3616671 ACon1_002426 COc1c(O)cc2C(Oc3cc(C)oc(=O)c3)C(C)OC(=O)c2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M13 mock treatment 0.0 0.045386 0.0672 0.053 0.1451 0.2083 0.176 0.21245 0.4236 0.4036 0.8465 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M14 mock treatment -0.087 -0.041614 -0.0616 0.0 0.092104 0.1322 0.059 0.095445 0.1903 0.1507 0.6284 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M15 compound treatment -0.526 -0.48061 -0.7111 -0.353 -0.2609 -0.3745 -0.25 -0.21355 -0.4258 -0.8726 -0.9594 3554561 ACon1_002427 COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M16 compound treatment 0.15 0.19539 0.2891 0.067 0.1591 0.2284 -0.067 -0.030555 -0.0609 0.2636 0.7059 3616673 ACon1_002428 COC(=O)[C@]1(O)[C@H](O)C(=O)C(=C1/C=C/C)Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M17 compound treatment -0.115 -0.069614 -0.103 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0588 0.322 3554697 ACon1_002429 COC(=O)c1c(O)cc(C)cc1Oc2c(O)cc(OC)cc2CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M18 compound treatment -0.263 -0.21761 -0.322 -0.412 -0.3199 -0.4592 -0.067 -0.030555 -0.0609 -0.4862 -0.8618 3616676 ACon1_002430 COc1cc(O)cc(C)c1C(=O)OC2C(CO)OC(C2OC(=O)C)n3ccc(=O)[nH]c3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M19 compound treatment -0.143 -0.097614 -0.1444 -0.118 -0.025896 -0.0372 0.125 0.16145 0.3219 0.081 0.2283 3616679 ACon1_002431 COC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c3c(O)cc4cc(C)oc(=O)c4c3O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M20 compound treatment 0.25 0.29539 0.437 0.313 0.4051 0.5815 0.133 0.16945 0.3379 0.7831 0.9764 3616682 ACon1_002432 OC[C@H]1O[C@@H](Oc2c(O)cccc2COC(=O)C3(O)C4C5C6C7C5C(C7C(O)(C(=O)OCc8cccc(O)c8O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C(=O)C64)C3=O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M21 compound treatment 1.474 1.5194 1.8341 1.25 1.3421 1.721 1.5 1.5364 2.4747 3.4813 0.9866 3552105 ACon1_002433 C/C=C/C1OC2=C(C(O)C1O)C(=O)OC2=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M22 compound treatment 0.128 0.17339 0.2565 0.176 0.2681 0.3849 0.133 0.16945 0.3379 0.5654 0.9871 3616684 ACon1_002434 CC1CCC2(CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(=O)C6O)C(C)(C)C5CCC43C)C2C1C)C(=O)OC7OC(CO)C(O)C(O)C7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M23 compound treatment -0.227 -0.18161 -0.2687 -0.211 -0.1189 -0.1707 -0.059 -0.022555 -0.045 -0.2796 -0.8698 3559395 ACon1_002435 C/C=C\1/[C@H](CC(=O)OCCc2ccc(O)cc2)C(=CO[C@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 M24 compound treatment 0.077 0.12239 0.1811 0.158 0.2501 0.359 0.158 0.19445 0.3877 0.5357 0.959 3559231 ACon1_002436 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccccc6)[C@H](OC(=O)C)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N01 compound treatment 0.2 0.24539 0.3631 0.048 0.1401 0.2011 0.053 0.089445 0.1783 0.4287 0.949 2090630 ACon1_002437 CC1OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)C(OC6OC(C)C(O)C(O)C6O)C(O)C2O)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N02 mock treatment 0.158 0.20339 0.3009 -0.167 -0.074896 -0.1075 0.063 0.099445 0.1983 0.2261 0.6013 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N03 compound treatment 0.0 0.045386 0.0672 0.15 0.2421 0.3475 -0.062 -0.025555 -0.051 0.21 0.5872 3616685 ACon1_002438 CC(=CCc1cc2C(=O)[C@H](O)[C@H](Oc2c(CC=C(C)C)c1O)c3ccc(O)cc3)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N04 mock treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.071 0.10745 0.2142 0.2877 0.9216 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N05 compound treatment 0.722 0.76739 1.1354 0.389 0.4811 0.6906 -0.021 0.015445 0.0308 1.072 0.8065 3616688 ACon1_002439 C[C@]12C[C@H](OC(=O)[C@H]2CC[C@]3(C)[C@H]1CCC=C3C(=O)O)c4ccoc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N06 mock treatment -0.217 -0.17161 -0.2539 0.118 0.2101 0.3016 -0.067 -0.030555 -0.0609 -0.0076 -0.0192 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N07 compound treatment -0.318 -0.27261 -0.4033 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 -0.2604 -0.6097 3616690 ACon1_002440 COc1cc2C[C@H]3COC(=O)[C@@H]3Cc4cc5OCOc5cc4-c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N08 mock treatment 0.5 0.54539 0.8069 -0.056 0.036104 0.0518 -0.118 -0.081555 -0.1626 0.4019 0.4873 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N09 mock treatment 0.0 0.045386 0.0672 -0.412 -0.3199 -0.4592 0.133 0.16945 0.3379 -0.0313 -0.0545 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N10 mock treatment 0.0 0.045386 0.0672 0.174 0.2661 0.382 0.0 0.036445 0.0727 0.3013 0.7635 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N11 compound treatment 0.273 0.31839 0.4711 -0.105 -0.012896 -0.0185 0.0 0.036445 0.0727 0.3032 0.6357 3616692 ACon1_002441 CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H]5C(=C)[C@H](CC[C@]5(O)[C@@H]4CC[C@@H]3C2)C6=CC(=O)OC6)O[C@@H](C)[C@H]1O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N12 mock treatment -0.212 -0.16661 -0.2465 -0.087 0.0051041 0.0073 -0.056 -0.019555 -0.039 -0.1606 -0.6432 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N13 mock treatment -0.15 -0.10461 -0.1548 0.25 0.3421 0.4911 0.059 0.095445 0.1903 0.304 0.5539 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N14 mock treatment -0.211 -0.16561 -0.245 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 -0.0946 -0.3341 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N15 compound treatment 0.267 0.31239 0.4622 0.12 0.2121 0.3045 0.0 0.036445 0.0727 0.4846 0.8681 3616695 ACon1_002442 COc1cc2nc3occc3c(OC)c2cc1OCC(O)C(C)(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N16 mock treatment 0.05 0.095386 0.1411 0.059 0.1511 0.2169 0.143 0.17945 0.3578 0.4133 0.9359 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N17 compound treatment -0.316 -0.27061 -0.4004 0.0 0.092104 0.1322 0.024 0.060445 0.1205 -0.0852 -0.1944 3559633 ACon1_002443 C/C(=C/CCC(C)(O)C=C)/CCC(=O)C(C)(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N18 mock treatment -0.087 -0.041614 -0.0616 0.0 0.092104 0.1322 -0.2 -0.16355 -0.3261 -0.1475 -0.4129 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N19 compound treatment 0.227 0.27239 0.403 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.4032 0.865 3558393 ACon1_002444 CC(C)C1CCC(=CCCC2(C)OC2C1OC3OC(COC(=O)C)C(O)C(O)C3O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N20 mock treatment -0.095 -0.049614 -0.0734 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.0045 0.0284 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N21 compound treatment 0.045 0.090386 0.1337 -0.389 -0.2969 -0.4262 -0.125 -0.088555 -0.1766 -0.2708 -0.5638 3558493 ACon1_002445 COc1cc(CC2COC(C2COC(=O)/C=C/c3ccc(O)cc3)c4ccc(O)c(OC)c4)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N22 mock treatment -0.136 -0.090614 -0.1341 0.05 0.1421 0.204 -0.278 -0.24155 -0.4816 -0.2377 -0.4402 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N23 mock treatment -0.318 -0.27261 -0.4033 -0.316 -0.2239 -0.3214 0.0 0.036445 0.0727 -0.3765 -0.7228 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 N24 mock treatment -0.229 -0.18361 -0.2717 0.087 0.1791 0.2571 0.1 0.13645 0.2721 0.1487 0.3214 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O01 compound treatment -0.64 -0.59461 -0.8798 -0.6 -0.5079 -0.7291 -0.444 -0.40755 -0.8126 -1.398 -0.9971 3557529 ACon1_002446 COc1cc(OC)c2C(=O)CC(Oc2c1O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O02 compound treatment -0.524 -0.47861 -0.7081 -0.231 -0.1389 -0.1994 -0.25 -0.21355 -0.4258 -0.7698 -0.9056 3559907 ACon1_002447 CC1(C2CC3CC21)C3(C)CCC(O)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O03 compound treatment 2.956 3.0014 2.3186 3.588 3.6801 2.3962 3.037 3.0734 3.1386 4.5341 0.9902 3559525 ACon1_002448 O[C@]12CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC(=O)C1=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O04 compound treatment 0.087 0.13239 0.1959 0.176 0.2681 0.3849 0.067 0.10345 0.2063 0.4544 0.9494 3559658 ACon1_002449 COc1ccc(CCC(=O)c2ccc(OC)cc2O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O05 compound treatment 0.136 0.18139 0.2684 0.471 0.5631 0.8083 0.063 0.099445 0.1983 0.7361 0.8418 360 ACon1_002450 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O06 compound treatment -0.522 -0.47661 -0.7052 0.111 0.2031 0.2915 0.0 0.036445 0.0727 -0.1969 -0.2568 3555974 ACon1_002451 OCCCCCCC(C(=O)O)C(=C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O07 compound treatment -0.682 -0.63661 -0.9419 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 -0.5233 -0.5535 3559619 ACon1_002452 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(CO)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O08 compound treatment 0.174 0.21939 0.3246 0.125 0.2171 0.3116 0.2 0.23645 0.4714 0.6395 0.9813 3557500 ACon1_002453 C[C@H]1[C@H]2[C@H](OC1=O)/C=C(\C)/CC/C=C(\CO)/C[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O09 compound treatment 0.391 0.43639 0.6457 0.353 0.4451 0.6389 0.471 0.50745 1.0118 1.3258 0.9751 3553872 ACon1_002454 CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]4(C)[C@@H]3CC[C@@]5(C)[C@@H](OC(=O)C=C54)c6ccoc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O10 compound treatment 0.261 0.30639 0.4533 -0.1 -0.0078959 -0.0113 0.0 0.036445 0.0727 0.2971 0.647 3616698 ACon1_002455 CC1CCC(O)C2C=CC(C)(O)C(C)(C12)C(=O)CCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O11 mock treatment 0.16 0.20539 0.3039 -0.056 0.036104 0.0518 0.056 0.092445 0.1843 0.3118 0.8681 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O12 mock treatment 0.065 0.11039 0.1633 0.05 0.1421 0.204 -0.05 -0.013555 -0.027 0.1965 0.7478 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O13 compound treatment 3.909 3.9544 2.4889 6.111 6.2031 2.6643 5.235 5.2714 3.5632 5.0324 0.9871 3554856 ACon1_002456 COc1cc(C=C)cc2c(=O)oc3c(cc(OC)c4c(O)ccc([C@@H]5O[C@H](C)[C@H](O)[C@@H]([C@H]5O)N(C)C)c34)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O14 compound treatment 0.0 0.045386 0.0672 -0.118 -0.025896 -0.0372 -0.067 -0.030555 -0.0609 -0.0179 -0.1823 3559702 ACon1_002457 O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O15 compound treatment -0.556 -0.51061 -0.7555 -0.424 -0.3319 -0.4764 -0.208 -0.17155 -0.3421 -0.9087 -0.9501 3553713 ACon1_002458 CC(CCCCC(O)C(CO)C(=O)O)C/C(=C/C(=C/C(=O)O)/C)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O16 compound treatment -0.157 -0.11161 -0.1651 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 -0.1229 -0.5666 3553071 ACon1_002459 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C(C)C)C[C@]12CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O17 compound treatment -0.189 -0.14361 -0.2125 -0.095 -0.0028959 -0.0042 0.0 0.036445 0.0727 -0.0831 -0.3701 3553691 ACon1_002460 CC(CC(=O)N)OC(=O)c1cc(Cl)cc(O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O18 compound treatment -0.565 -0.51961 -0.7688 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 -0.372 -0.4806 3616699 ACon1_002461 CC(=O)O[C@@]1(C)C[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]3[C@@H]1C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C3C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O19 compound treatment -0.5 -0.45461 -0.6726 0.059 0.1511 0.2169 -0.125 -0.088555 -0.1766 -0.3651 -0.5011 3559916 ACon1_002462 CC(C)(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3C(=O)[C@H](O)[C@H](Oc13)c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O20 compound treatment 0.455 0.50039 0.7403 0.176 0.2681 0.3849 0.333 0.36945 0.7366 1.0749 0.9658 1017609 ACon1_002463 CC(=CCc1c(O)c2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O21 compound treatment 0.261 0.30639 0.4533 -0.25 -0.1579 -0.2267 0.118 0.15445 0.3079 0.3087 0.5205 3554292 ACon1_002464 CCCCCCCC(O)C(O)C1CC(=CC(=O)O1)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O22 compound treatment 0.167 0.21239 0.3142 -0.4 -0.3079 -0.442 -0.278 -0.24155 -0.4816 -0.3518 -0.4851 3558536 ACon1_002465 CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(CCC54C(=O)O)C(=O)OC7OC(CO)C(O)C(O)C7O)C2(C)C)C(O)C(O)C1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O23 compound treatment -0.435 -0.38961 -0.5765 -0.158 -0.065896 -0.0946 0.059 0.095445 0.1903 -0.2776 -0.4518 3616706 ACon1_002466 CC1CC(=O)c2cc(O)c(O)cc2C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 O24 compound treatment -0.233 -0.18761 -0.2776 0.048 0.1401 0.2011 0.0 0.036445 0.0727 -0.0022 -0.0063 3615046 ACon1_002467 COC1OC2C(N(C)CCc3cc4OCOc4cc23)c5ccc6OCOc6c15 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P01 compound treatment -0.714 -0.66861 -0.9892 -0.471 -0.3789 -0.5439 -0.625 -0.58855 -1.1735 -1.5627 -0.9597 3616709 ACon1_002468 C[C@@]1(CCC2C(=CCC3[C@@](C)(CCC[C@]23C)C(=O)O)C1)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P02 mock treatment -0.192 -0.14661 -0.2169 -0.118 -0.025896 -0.0372 -0.062 -0.025555 -0.051 -0.1761 -0.7796 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P03 compound treatment -0.72 -0.67461 -0.9981 -0.529 -0.4369 -0.6271 -0.2 -0.16355 -0.3261 -1.1266 -0.9211 3616713 ACon1_002469 COC(=O)[C@@H](O)[C@@H]1[C@@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C[C@]54O[C@@H]6C([C@@]2(O)C[C@@]1(C)[C@@H]6O)[C@@]35O)c7ccoc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P04 mock treatment 0.308 0.35339 0.5229 0.059 0.1511 0.2169 0.063 0.099445 0.1983 0.5416 0.903 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P05 compound treatment -0.214 -0.16861 -0.2495 -0.1 -0.0078959 -0.0113 0.063 0.099445 0.1983 -0.0361 -0.1132 3616715 ACon1_002470 OC[C@H]1O[C@@H](Oc2ccc(cc2)c3coc4c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P06 mock treatment -0.033 0.012386 0.0183 -0.276 -0.1839 -0.264 -0.286 -0.24955 -0.4976 -0.4291 -0.7614 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P07 compound treatment 0.0 0.045386 0.0672 0.053 0.1451 0.2083 0.65 0.68645 1.3687 0.9492 0.6848 3616718 ACon1_002471 C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@H]1C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P08 mock treatment -0.032 0.013386 0.0198 -0.217 -0.1249 -0.1793 -0.087 -0.050555 -0.1008 -0.1503 -0.7273 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P09 compound treatment 0.3 0.34539 0.511 0.048 0.1401 0.2011 0.278 0.31445 0.627 0.7731 0.9276 3616720 ACon1_002472 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P10 mock treatment -0.032 0.013386 0.0198 0.174 0.2661 0.382 0.105 0.14145 0.282 0.3948 0.8308 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P11 mock treatment -0.1 -0.054614 -0.0808 -0.13 -0.037896 -0.0544 -0.062 -0.025555 -0.051 -0.1075 -0.9777 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P12 mock treatment -0.485 -0.43961 -0.6504 -0.25 -0.1579 -0.2267 -0.053 -0.016555 -0.033 -0.5254 -0.762 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P13 compound treatment 0.045 0.090386 0.1337 0.0 0.092104 0.1322 -0.353 -0.31655 -0.6312 -0.2109 -0.3202 3616724 ACon1_002473 COc1cc2nc3occc3c(OC)c2cc1OCC(OC(=O)C)C(C)(C)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P14 mock treatment -0.038 0.0073863 0.0109 0.056 0.1481 0.2126 0.313 0.34945 0.6968 0.5313 0.7293 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P15 compound treatment -0.386 -0.34061 -0.504 0.0 0.092104 0.1322 -0.211 -0.17455 -0.348 -0.4156 -0.6632 3616725 ACon1_002474 CCCCCc1cc(OC)c2CC(O)C(C)(C)Oc2c1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P16 mock treatment 0.143 0.18839 0.2787 0.176 0.2681 0.3849 0.059 0.095445 0.1903 0.493 0.9631 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P17 compound treatment 0.056 0.10139 0.15 -0.182 -0.089896 -0.129 0.059 0.095445 0.1903 0.122 0.4443 1001668 ACon1_002475 CC(=CCCC1(C)Oc2c(C)cc3c4ccccc4[nH]c3c2C=C1)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P18 mock treatment -0.4 -0.35461 -0.5247 -0.185 -0.092896 -0.1333 -0.269 -0.23255 -0.4637 -0.6476 -0.9086 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P19 compound treatment -0.192 -0.14661 -0.2169 -0.05 0.042104 0.0604 0.048 0.084445 0.1684 0.0069 0.0244 3554138 ACon1_002476 CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H](O)[C@@H](C)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](O)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)CC)C1=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P20 mock treatment -0.333 -0.28761 -0.4255 -0.109 -0.016896 -0.0243 0.053 0.089445 0.1783 -0.1567 -0.3392 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P21 compound treatment 0.0 0.045386 0.0672 0.143 0.2351 0.3375 -0.048 -0.011555 -0.023 0.2203 0.6388 3559753 ACon1_002477 COC1=CC2(CCN(C)[C@@H]3Cc4cc(OC)c(OC)cc42)C3=CC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P22 mock treatment 0.194 0.23939 0.3542 0.087 0.1791 0.2571 0.211 0.24745 0.4934 0.6378 0.967 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P23 mock treatment 0.938 0.98339 1.455 0.885 0.9771 1.4026 -0.051 -0.014555 -0.029 1.6331 0.808 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2297 P24 mock treatment -0.229 -0.18361 -0.2717 -0.05 0.042104 0.0604 0.211 0.24745 0.4934 0.1629 0.2876 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A01 compound treatment 1.722 1.7674 1.9478 2.474 2.5661 2.1758 0.706 0.74245 1.4804 3.2355 0.9882 3561417 BPBio1_000001 CS(=O)(=O)Nc1ccc(Cc2noc(n2)c3ccc4[nH]cc(CCN)c4c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A02 compound treatment 0.28 0.32539 0.4814 0.053 0.1451 0.2083 0.125 0.16145 0.3219 0.5841 0.949 3614564 BPBio1_000002 CN(C)CCCc1cc(ccc1O)C(=O)Nc2ccc(cc2)c3ccncc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A03 compound treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.188 0.22445 0.4475 0.4224 0.8417 1164875 BPBio1_000003 Nc1nc2[nH]nnc2c(=O)[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A04 compound treatment 0.25 0.29539 0.437 0.313 0.4051 0.5815 0.2 0.23645 0.4714 0.8603 0.9924 683 BPBio1_000004 Cc1ncc([N+](=O)[O-])n1CCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A05 compound treatment 0.071 0.11639 0.1722 0.059 0.1511 0.2169 0.176 0.21245 0.4236 0.4692 0.9271 923 BPBio1_000005 NC(=O)NC1NC(=O)NC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A06 compound treatment 0.263 0.30839 0.4563 0.063 0.1551 0.2226 0.2 0.23645 0.4714 0.6642 0.9586 1449 BPBio1_000006 CN1[C@@H](CCC1=O)c2cccnc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A07 compound treatment 0.286 0.33139 0.4903 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.6034 0.9521 692 BPBio1_000007 CC(=O)Nc1nnc(s1)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A08 compound treatment 0.368 0.41339 0.6116 -0.125 -0.032896 -0.0472 0.067 0.10345 0.2063 0.4449 0.6875 1402 BPBio1_000008 CC[N+](C)(C)c1cccc(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A09 compound treatment 6.632 6.6774 2.764 2.875 2.9671 2.2679 2.357 2.3934 2.9121 4.5865 0.9946 1714 BPBio1_000009 CN(C)C(=N)NC(=N)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A10 compound treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.206 0.8639 1029858 BPBio1_000010 NC(=N)NC(=N)N1CCOCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A11 compound treatment -0.095 -0.049614 -0.0734 0.105 0.1971 0.2829 0.118 0.15445 0.3079 0.2988 0.7037 3221455 BPBio1_000011 COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]4(C)CCc5cc(OC)c(OC)cc5C4Cc6ccc(OC)c(OC)c6)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A12 compound treatment -0.111 -0.065614 -0.0971 0.056 0.1481 0.2126 0.118 0.15445 0.3079 0.2445 0.6324 678 BPBio1_000012 NCC(CC(=O)O)c1ccc(Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A13 compound treatment 0.263 0.30839 0.4563 0.111 0.2031 0.2915 0.059 0.095445 0.1903 0.5416 0.9437 3064163 BPBio1_000013 CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A14 compound treatment 0.043 0.088386 0.1308 -0.211 -0.1189 -0.1707 -0.062 -0.025555 -0.051 -0.0525 -0.2374 839 BPBio1_000014 Nc1nc2n(COCCO)cnc2c(=O)[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A15 compound treatment 0.158 0.20339 0.3009 0.176 0.2681 0.3849 -0.062 -0.025555 -0.051 0.3665 0.7462 1000042 BPBio1_000015 NC(=N)NC(=O)c1nc(Cl)c(N)nc1N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A16 compound treatment 0.2 0.24539 0.3631 0.313 0.4051 0.5815 0.333 0.36945 0.7366 0.9706 0.9646 35 BPBio1_000016 CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A17 compound treatment -0.105 -0.059614 -0.0882 -0.125 -0.032896 -0.0472 -0.533 -0.49655 -0.9901 -0.6498 -0.653 807 BPBio1_000017 CCCc1ncc(C[n+]2ccccc2C)c(N)n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A18 compound treatment 0.667 0.71239 1.054 0.188 0.2801 0.4021 0.2 0.23645 0.4714 1.1129 0.9102 1090166 BPBio1_000018 CN(C)c1c(C)n(C)n(c2ccccc2)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A19 compound treatment 0.045 0.090386 0.1337 0.158 0.2501 0.359 0.125 0.16145 0.3219 0.4703 0.9399 931 BPBio1_000019 NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A20 compound treatment 0.15 0.19539 0.2891 0.25 0.3421 0.4911 0.2 0.23645 0.4714 0.7226 0.9771 3616486 BPBio1_000020 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A21 compound treatment 2.75 2.7954 2.2719 0.389 0.4811 0.6906 0.267 0.30345 0.605 2.0597 0.8406 1241 BPBio1_000021 NC(=N)NS(=O)(=O)c1ccc(N)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A22 compound treatment 22.5 22.545 3.1974 17.444 17.536 3.0403 18.176 18.212 4.2262 6.0413 0.9888 1428 BPBio1_000022 CC(C)NCC(O)COc1cccc2[nH]ccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A23 mock treatment 0.143 0.18839 0.2787 0.056 0.1481 0.2126 -0.118 -0.081555 -0.1626 0.1898 0.4911 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 A24 mock treatment 0.0 0.045386 0.0672 -0.056 0.036104 0.0518 0.111 0.14745 0.294 0.2384 0.7792 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B01 compound treatment 0.19 0.23539 0.3483 0.8 0.8921 1.2806 0.667 0.70345 1.4026 1.7502 0.9064 3176924 BPBio1_000023 CC(N)Cc1c[nH]c2ccc(OCc3cccs3)cc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B02 compound treatment 8.0 8.0454 2.8472 6.579 6.6711 2.6969 6.444 6.4804 3.7018 5.3381 0.9898 3614583 BPBio1_000024 CN1CC[C@@H]2CN3CCc4cccc([C@@H]2C1)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B03 compound treatment 1.467 1.5124 1.8306 0.52 0.6121 0.8786 0.652 0.68845 1.3727 2.3567 0.9615 735 BPBio1_000025 NNC(=O)c1ccncc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B04 compound treatment 0.273 0.31839 0.4711 0.278 0.3701 0.5313 0.143 0.17945 0.3578 0.7853 0.9877 1425 BPBio1_000026 CC(N)COc1c(C)cccc1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B05 compound treatment 0.25 0.29539 0.437 0.412 0.5041 0.7236 0.068 0.10445 0.2083 0.7903 0.9078 1008060 BPBio1_000027 C1CCc2nnnn2CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B06 compound treatment 2.524 2.5694 2.2152 2.563 2.6551 2.1978 3.0 3.0364 3.128 4.3538 0.9854 3101 BPBio1_000028 Cc1c(oc2c(cccc2c1=O)C(=O)OCCN3CCCCC3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B07 compound treatment 0.0 0.045386 0.0672 0.063 0.1551 0.2226 0.133 0.16945 0.3379 0.3624 0.8835 1480 BPBio1_000029 Clc1ccc2oc(=O)[nH]c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B08 compound treatment -0.45 -0.40461 -0.5986 -0.437 -0.3449 -0.4951 -0.25 -0.21355 -0.4258 -0.8773 -0.9903 769 BPBio1_000030 CCCCOc1ccc(CC(=O)NO)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B09 compound treatment 0.0 0.045386 0.0672 -0.1 -0.0078959 -0.0113 -0.111 -0.074555 -0.1487 -0.0536 -0.3278 1054660 BPBio1_000031 Cc1ncc([N+](=O)[O-])n1CC(O)CCl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B10 compound treatment 0.409 0.45439 0.6723 1.333 1.4251 1.7652 0.722 0.75845 1.5123 2.2804 0.9424 1469 BPBio1_000032 CCC1(CCC(=O)NC1=O)c2ccc(N)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B11 compound treatment -0.048 -0.0026137 -0.0039 0.05 0.1421 0.204 0.118 0.15445 0.3079 0.2933 0.7941 869 BPBio1_000033 CCC1(C)CC(=O)NC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B12 compound treatment 0.882 0.92739 1.3721 1.04 1.1321 1.5945 0.667 0.70345 1.4026 2.5226 0.9977 858 BPBio1_000034 OCC(O)CN1CCN(CC1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B13 compound treatment -0.35 -0.30461 -0.4507 -0.053 0.039104 0.0561 0.176 0.21245 0.4236 0.0168 0.027 997 BPBio1_000035 NCc1ccc(cc1)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B14 compound treatment 0.7 0.74539 1.1028 -0.056 0.036104 0.0518 0.333 0.36945 0.7366 1.0919 0.8227 3173239 BPBio1_000036 CC(N/C(=N/C#N)/Nc1ccncc1)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B15 compound treatment 0.057 0.10239 0.1515 0.12 0.2121 0.3045 0.095 0.13145 0.2621 0.4146 0.9656 399 BPBio1_000037 Nc1nc2ccc(OC(F)(F)F)cc2s1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B16 compound treatment 0.545 0.59039 0.8735 0.444 0.5361 0.7696 0.571 0.60745 1.2112 1.6479 0.9809 1185085 BPBio1_000038 CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B17 compound treatment 0.417 0.46239 0.6841 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.5597 0.7773 3173466 BPBio1_000039 [O-][N+](=O)c1ccc(/C=N/N2CC(=O)NC2=O)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B18 compound treatment -0.273 -0.22761 -0.3368 0.176 0.2681 0.3849 -0.067 -0.030555 -0.0609 -0.0074 -0.0144 3616606 BPBio1_000040 Clc1cccc(Cl)c1NC2=NCCN2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B19 compound treatment 1.636 1.6814 1.9106 2.944 3.0361 2.282 2.438 2.4744 2.9432 4.1199 0.9843 3616534 BPBio1_000041 N/N=C/1\N=NC=C2C=CC=CC12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B20 compound treatment 0.143 0.18839 0.2787 -0.187 -0.094896 -0.1362 -0.133 -0.096555 -0.1925 -0.0289 -0.0791 1101055 BPBio1_000042 CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B21 compound treatment 0.043 0.088386 0.1308 0.105 0.1971 0.2829 -0.235 -0.19855 -0.3959 0.0103 0.0204 3273 BPBio1_000043 NNCCc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B22 compound treatment 0.72 0.76539 1.1324 3.85 3.9421 2.435 3.833 3.8694 3.331 3.9828 0.9308 690 BPBio1_000044 CC(C)NCC(O)COc1ccccc1CC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B23 mock treatment 0.0 0.045386 0.0672 0.053 0.1451 0.2083 -0.062 -0.025555 -0.051 0.1296 0.5768 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 B24 mock treatment -0.057 -0.011614 -0.0172 0.043 0.1351 0.1939 0.0 0.036445 0.0727 0.144 0.6929 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C01 compound treatment 0.0 0.045386 0.0672 0.421 0.5131 0.7365 0.235 0.27145 0.5412 0.7765 0.8473 3560538 BPBio1_000045 O=C1CC2(CCCC2)CC(=O)N1CCNCC3COc4ccccc4O3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C02 compound treatment 6.55 6.5954 2.7583 5.647 5.7391 2.6282 3.867 3.9034 3.338 5.037 0.9944 3559954 BPBio1_000046 CC(C)NCC(O)COc1ccccc1n2cccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C03 compound treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 0.067 0.10345 0.2063 0.1853 0.8344 2898 BPBio1_000047 Cc1cc2CCCS(=O)(=O)c2cc1S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C04 compound treatment -0.078 -0.032614 -0.0483 -0.056 0.036104 0.0518 0.067 0.10345 0.2063 0.1211 0.5555 715 BPBio1_000048 COc1c2ccoc2c(OC)c3oc(C)cc(=O)c13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C05 compound treatment 1.762 1.8074 1.9644 3.125 3.2171 2.3173 2.889 2.9254 3.0953 4.2591 0.982 3188932 BPBio1_000049 CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C06 compound treatment 0.174 0.21939 0.3246 0.353 0.4451 0.6389 0.2 0.23645 0.4714 0.8285 0.9658 3616489 BPBio1_000050 CN(C)C/C=C(\c1ccc(Br)cc1)/c2cccnc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C07 compound treatment 0.091 0.13639 0.2018 0.118 0.2101 0.3016 0.125 0.16145 0.3219 0.4765 0.9823 1131 BPBio1_000051 NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C08 compound treatment 2.762 2.8074 2.2747 4.375 4.4671 2.5028 4.4 4.4364 3.4374 4.7429 0.9835 1451360 BPBio1_000052 OC(C1CCNCC1)(c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C09 compound treatment -0.708 -0.66261 -0.9804 -0.235 -0.1429 -0.2051 -0.187 -0.15055 -0.3002 -0.8578 -0.8203 878 BPBio1_000053 CC(=O)NS(=O)(=O)c1ccc(N)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C10 compound treatment 0.56 0.60539 0.8957 0.15 0.2421 0.3475 0.158 0.19445 0.3877 0.9416 0.9089 1865021 BPBio1_000054 Cn1cnc([N+](=O)[O-])c1Sc2ncnc3[nH]cnc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C11 compound treatment 0.087 0.13239 0.1959 -0.105 -0.012896 -0.0185 -0.111 -0.074555 -0.1487 0.0166 0.0672 1507 BPBio1_000055 CC(N)CCCC(C)(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C12 compound treatment -0.452 -0.40661 -0.6016 -0.045 0.047104 0.0676 -0.05 -0.013555 -0.027 -0.3239 -0.5345 3069004 BPBio1_000056 C[C@@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]2CC[C@@]1(O)C#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C13 compound treatment 0.118 0.16339 0.2417 1.25 1.3421 1.721 0.412 0.44845 0.8942 1.6494 0.8439 1175 BPBio1_000057 Nc1ccc(cc1)S(=O)(=O)Nc2nccs2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C14 compound treatment 2.619 2.6644 2.2398 9.235 9.3271 2.8338 9.133 9.1694 3.9068 5.1848 0.9745 3060090 BPBio1_000058 NC(=N)N/N=C/c1c(Cl)cccc1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C15 compound treatment 0.333 0.37839 0.5598 0.059 0.1511 0.2169 -0.067 -0.030555 -0.0609 0.4133 0.6848 1079 BPBio1_000059 N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C16 compound treatment 2.821 2.8664 2.2885 1.556 1.6481 1.8711 0.176 0.21245 0.4236 2.6461 0.8861 2038 BPBio1_000060 CCN(CC)C(=S)SSC(=S)N(CC)CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C17 compound treatment -0.089 -0.043614 -0.0645 0.37 0.4621 0.6633 0.45 0.48645 0.9699 0.9057 0.7696 2651 BPBio1_000061 OC[C@H]1O[C@H](C[C@@H]1O)n2cc(I)c(=O)[nH]c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C18 compound treatment 0.174 0.21939 0.3246 0.235 0.3271 0.4695 0.143 0.17945 0.3578 0.6651 0.9872 2060486 BPBio1_000062 CC(=O)Oc1ccccc1C(=O)Oc2ccccc2C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C19 compound treatment 0.565 0.61039 0.9031 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.7317 0.7688 861 BPBio1_000063 C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C20 compound treatment 0.364 0.40939 0.6057 0.278 0.3701 0.5313 0.067 0.10345 0.2063 0.7755 0.9325 1434 BPBio1_000064 CN1CCN2C(C1)c3ccccc3Cc4ccccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C21 compound treatment 0.8 0.84539 1.2508 -0.187 -0.094896 -0.1362 0.471 0.50745 1.0118 1.2277 0.7604 3616456 BPBio1_000065 Nc1cc(nc(=N)n1O)N2CCCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C22 compound treatment 0.107 0.15239 0.2255 0.05 0.1421 0.204 0.0 0.036445 0.0727 0.2899 0.9273 440 BPBio1_000066 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cccs3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C23 mock treatment 0.087 0.13239 0.1959 0.053 0.1451 0.2083 -0.059 -0.022555 -0.045 0.2074 0.7165 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 C24 mock treatment 0.367 0.41239 0.6101 0.174 0.2661 0.382 0.316 0.35245 0.7027 0.9785 0.9727 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D01 compound treatment 0.0 0.045386 0.0672 -0.056 0.036104 0.0518 -0.118 -0.081555 -0.1626 -0.0252 -0.1374 836181 BPBio1_000067 Clc1cccc(c1)N2CCNCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D02 compound treatment 0.71 0.75539 1.1176 -0.026 0.066104 0.0949 0.25 0.28645 0.5711 1.0298 0.8181 3614588 BPBio1_000068 COc1ccc2[nH]cc(CCNCc3ccc(Br)cc3)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D03 compound treatment 0.184 0.22939 0.3394 0.13 0.2221 0.3188 0.167 0.20345 0.4056 0.6142 0.9946 1262 BPBio1_000069 NC[C@H]1CC[C@@H](CC1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D04 compound treatment 0.464 0.50939 0.7537 0.056 0.1481 0.2126 0.059 0.095445 0.1903 0.6677 0.8286 1282 BPBio1_000070 NS(=O)(=O)c1cc2c(N=CNS2(=O)=O)cc1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D05 compound treatment 0.222 0.26739 0.3956 0.174 0.2661 0.382 0.0 0.036445 0.0727 0.4909 0.885 718 BPBio1_000071 Cn1c(=O)n(C)c2ncn(CCO)c2c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D06 compound treatment -0.074 -0.028614 -0.0423 -0.19 -0.097896 -0.1405 -0.1 -0.063555 -0.1267 -0.1787 -0.9218 3036 BPBio1_000072 OC(CCCN1CCCCC1)(c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D07 compound treatment 0.125 0.17039 0.2521 0.308 0.4001 0.5743 0.391 0.42745 0.8523 0.9692 0.9159 3616541 BPBio1_000073 N[C@H]1C[C@@H]1c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D08 compound treatment 0.071 0.11639 0.1722 -0.067 0.025104 0.036 0.15 0.18645 0.3718 0.3349 0.8142 1000286 BPBio1_000074 C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]2CC[C@@]1(O)C#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D09 compound treatment -0.341 -0.29561 -0.4374 -0.348 -0.2559 -0.3673 0.4 0.43645 0.8702 0.0378 0.0363 3256 BPBio1_000075 CCN(CCCc1ccccc1)CCCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D10 compound treatment 0.421 0.46639 0.69 0.0 0.092104 0.1322 -0.211 -0.17455 -0.348 0.2738 0.3492 809 BPBio1_000076 CNCCC=C1c2ccccc2CCc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D11 compound treatment 0.323 0.36839 0.545 -0.481 -0.3889 -0.5582 0.15 0.18645 0.3718 0.207 0.2395 3069075 BPBio1_000077 OC(=O)COC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D12 compound treatment 0.778 0.82339 1.2182 0.381 0.4731 0.6791 0.105 0.14145 0.282 1.2583 0.8843 112 BPBio1_000078 OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D13 compound treatment 0.357 0.40239 0.5954 0.294 0.3861 0.5542 0.176 0.21245 0.4236 0.9083 0.9904 780 BPBio1_000079 CC(C)NNC(=O)c1ccncc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D14 compound treatment -0.1 -0.054614 -0.0808 -0.034 0.058104 0.0834 0.118 0.15445 0.3079 0.1793 0.5448 1000009 BPBio1_000080 C/C(=C\C=C\C(=C/C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D15 compound treatment 0.459 0.50439 0.7463 0.095 0.1871 0.2686 0.167 0.20345 0.4056 0.8201 0.9206 1256 BPBio1_000081 Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D16 compound treatment -0.269 -0.22361 -0.3308 -0.211 -0.1189 -0.1707 -0.176 -0.13955 -0.2783 -0.4502 -0.9686 104 BPBio1_000082 C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D17 compound treatment 0.2 0.24539 0.3631 0.263 0.3551 0.5097 0.053 0.089445 0.1783 0.6069 0.9326 741 BPBio1_000083 Cc1ccccc1OCC(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D18 compound treatment -0.065 -0.019614 -0.029 0.2 0.2921 0.4193 0.0 0.036445 0.0727 0.2673 0.6266 746 BPBio1_000084 C(N(Cc1ccccc1)c2ccccc2)C3=NCCN3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D19 compound treatment 0.212 0.25739 0.3808 0.167 0.2591 0.3719 -0.087 -0.050555 -0.1008 0.3764 0.6948 1018627 BPBio1_000085 NC(=N)NC(=N)NCCc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D20 compound treatment 0.467 0.51239 0.7581 0.318 0.4101 0.5887 0.091 0.12745 0.2541 0.9243 0.9309 1485 BPBio1_000086 CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D21 compound treatment 0.045 0.090386 0.1337 0.217 0.3091 0.4437 0.192 0.22845 0.4555 0.5964 0.9178 1086 BPBio1_000087 CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(c1)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D22 compound treatment 0.127 0.17239 0.2551 -0.233 -0.1409 -0.2022 -0.409 -0.37255 -0.7428 -0.3984 -0.4912 1000106 BPBio1_000088 O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D23 mock treatment 0.233 0.27839 0.4119 -0.034 0.058104 0.0834 0.1 0.13645 0.2721 0.443 0.885 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 D24 mock treatment 0.389 0.43439 0.6427 0.148 0.2401 0.3447 -0.05 -0.013555 -0.027 0.5544 0.7597 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E01 compound treatment -0.056 -0.010614 -0.0157 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.2012 0.6688 3614557 BPBio1_000089 CN1C2CCC(Cn3ccnc3C)C(=O)C2c4ccccc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E02 compound treatment 0.048 0.093386 0.1382 0.053 0.1451 0.2083 0.133 0.16945 0.3379 0.3951 0.9401 3614567 BPBio1_000090 COc1ccccc1N2CCN(CCCCN3C(=O)CCC3=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E03 compound treatment 0.211 0.25639 0.3793 0.125 0.2171 0.3116 0.133 0.16945 0.3379 0.594 0.9967 944 BPBio1_000091 Nc1ccc(cc1)S(=O)(=O)Nc2ccnn2c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E04 compound treatment 0.263 0.30839 0.4563 0.125 0.2171 0.3116 0.429 0.46545 0.9281 0.9792 0.9066 899 BPBio1_000092 CN1CCc2cccc-3c2[C@H]1Cc4ccc(O)c(O)c43 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E05 compound treatment 0.15 0.19539 0.2891 0.25 0.3421 0.4911 0.143 0.17945 0.3578 0.657 0.9764 3060 BPBio1_000093 CC(C)(CO)[C@@H](O)C(=O)NCCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E06 compound treatment 1.167 1.2124 1.6611 0.813 0.9051 1.2992 0.667 0.70345 1.4026 2.5189 0.9946 885 BPBio1_000094 Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E07 compound treatment 0.19 0.23539 0.3483 0.111 0.2031 0.2915 0.2 0.23645 0.4714 0.6416 0.9801 1159 BPBio1_000095 Nc1ccc(cc1)S(=O)(=O)Nc2ncccn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E08 compound treatment 0.238 0.28339 0.4193 0.125 0.2171 0.3116 0.133 0.16945 0.3379 0.6171 0.9918 3326 BPBio1_000096 CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E09 compound treatment 1.55 1.5954 1.8711 1.056 1.1481 1.605 0.667 0.70345 1.4026 2.8167 0.9931 3188934 BPBio1_000097 C[C@@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]2CC[C@@]1(O)C#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E10 compound treatment 1.048 1.0934 1.5813 0.722 0.8141 1.1686 1.056 1.0924 2.1213 2.8124 0.9723 3616496 BPBio1_000098 NC(=Nc1nc(CSCCC(=N)NS(=O)(=O)N)cs1)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E11 compound treatment -0.429 -0.38361 -0.5676 0.0 0.092104 0.1322 -0.187 -0.15055 -0.3002 -0.4247 -0.6478 1433 BPBio1_000099 CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E12 compound treatment 0.828 0.87339 1.2922 0.737 0.8291 1.1901 0.579 0.61545 1.2271 2.1417 0.9994 3189048 BPBio1_000100 C[C@@]12CC[C@H]3[C@@H](CCC4=Cc5oncc5C[C@]34C)[C@@H]2CC[C@@]1(O)C#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E13 compound treatment -0.056 -0.010614 -0.0157 0.316 0.4081 0.5858 0.412 0.44845 0.8942 0.8454 0.7908 3616459 BPBio1_000101 CN/C(=N/CCSCc1nc[nH]c1C)/NC#N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E14 compound treatment 0.316 0.36139 0.5347 0.316 0.4081 0.5858 0.267 0.30345 0.605 0.9962 0.9987 3169 BPBio1_000102 CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E15 compound treatment 0.105 0.15039 0.2225 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.3445 0.9025 1432 BPBio1_000103 CN(C)CCOC(C)(c1ccccc1)c2ccccn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E16 compound treatment 0.421 0.46639 0.69 0.438 0.5301 0.7609 0.267 0.30345 0.605 1.187 0.9957 3616497 BPBio1_000104 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]6O)OC%101CC[C@H](C)CN%10 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E17 compound treatment 0.45 0.49539 0.733 0.438 0.5301 0.7609 0.357 0.39345 0.7845 1.3154 0.9996 1000260 BPBio1_000105 CC[C@H](CO)NCCN[C@H](CC)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E18 compound treatment 0.353 0.39839 0.5894 0.647 0.7391 1.061 0.75 0.78645 1.5681 1.8582 0.9371 1386 BPBio1_000106 CN1CC(c2ccccc2)c3cccc(N)c3C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E19 compound treatment 0.182 0.22739 0.3364 -0.056 0.036104 0.0518 0.067 0.10345 0.2063 0.3432 0.8624 1108 BPBio1_000107 Cc1cc(=O)n(c2ccccc2)n1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E20 compound treatment 0.15 0.19539 0.2891 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.2363 0.7828 907387 BPBio1_000108 C[C@@]1(N[C@@H]2Cc3ccccc31)c4ccccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E21 compound treatment 0.083 0.12839 0.19 -0.278 -0.1859 -0.2668 -0.133 -0.096555 -0.1925 -0.1555 -0.4094 1079457 BPBio1_000109 Cc1c(O)c(=O)n(c2ccccc2)n1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E22 compound treatment 0.0 0.045386 0.0672 0.056 0.1481 0.2126 0.063 0.099445 0.1983 0.276 0.925 3069006 BPBio1_000110 CC(=O)CC(c1ccc(cc1)[N+](=O)[O-])c2c(O)c3ccccc3oc2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E23 mock treatment -0.048 -0.0026137 -0.0039 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.2619 0.6687 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 E24 mock treatment -0.207 -0.16161 -0.2391 -0.05 0.042104 0.0604 0.0 0.036445 0.0727 -0.0612 -0.238 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F01 compound treatment 0.789 0.83439 1.2345 0.5 0.5921 0.8499 0.647 0.68345 1.3627 1.9902 0.9825 1101182 BPBio1_000111 Clc1cncc(n1)N2CCNCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F02 compound treatment 0.111 0.15639 0.2314 0.5 0.5921 0.8499 0.4 0.43645 0.8702 1.1267 0.9099 885651 BPBio1_000112 NC(=N)NC(=N)Nc1cccc(Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F03 compound treatment 0.222 0.26739 0.3956 0.3 0.3921 0.5628 0.056 0.092445 0.1843 0.6598 0.9264 1081 BPBio1_000113 Cc1c(N)c(=O)n(c2ccccc2)n1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F04 compound treatment -0.095 -0.049614 -0.0734 0.167 0.2591 0.3719 0.133 0.16945 0.3379 0.3674 0.7235 3616617 BPBio1_000114 C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@@]1(O)C#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F05 compound treatment 0.913 0.95839 1.418 0.5 0.5921 0.8499 0.2 0.23645 0.4714 1.5816 0.92 1000096 BPBio1_000115 C1CN2CC(N=C2S1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F06 compound treatment 1.273 1.3184 1.7256 0.722 0.8141 1.1686 0.5 0.53645 1.0696 2.2885 0.9769 938 BPBio1_000116 Cc1ccc(cc1)/C(=C\CN2CCCC2)/c3ccccn3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F07 compound treatment 0.0 0.045386 0.0672 0.176 0.2681 0.3849 0.188 0.22445 0.4475 0.5193 0.8742 719 BPBio1_000117 CN(CC#C)Cc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F08 compound treatment -0.333 -0.28761 -0.4255 -0.25 -0.1579 -0.2267 -0.067 -0.030555 -0.0609 -0.4117 -0.8472 3060494 BPBio1_000118 CN(C)CC/C=C/1\c2ccccc2COc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F09 compound treatment 0.286 0.33139 0.4903 0.278 0.3701 0.5313 0.125 0.16145 0.3219 0.7757 0.9801 1062 BPBio1_000119 COc1ccccc1OCC(O)COC(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F10 compound treatment -0.5 -0.45461 -0.6726 -0.045 0.047104 0.0676 -0.588 -0.55155 -1.0997 -0.9842 -0.7624 1240 BPBio1_000120 CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F11 compound treatment 0.273 0.31839 0.4711 -0.056 0.036104 0.0518 0.125 0.16145 0.3219 0.4877 0.8514 3189063 BPBio1_000121 C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)/c2csc(N)n2)C(=O)N1S(=O)(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F12 compound treatment -0.875 -0.82961 -1.2275 -0.667 -0.5749 -0.8252 -0.368 -0.33155 -0.6611 -1.5668 -0.9671 3173092 BPBio1_000122 CN(C)CCOC(c1ccccc1)c2ccccc2.Cn1c(=O)n(C)c2nc(Cl)[nH]c2c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F13 compound treatment -0.056 -0.010614 -0.0157 -0.111 -0.018896 -0.0271 0.056 0.092445 0.1843 0.0817 0.4369 1337 BPBio1_000123 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F14 compound treatment 2.389 2.4344 2.1782 1.125 1.2171 1.6484 1.4 1.4364 2.4055 3.5981 0.9885 1112 BPBio1_000124 CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F15 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.2296 0.9272 724 BPBio1_000125 CCn1cc(C(=O)O)c(=O)c2ccc(C)nc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F16 compound treatment 0.15 0.19539 0.2891 0.118 0.2101 0.3016 0.143 0.17945 0.3578 0.5476 0.9956 1272 BPBio1_000126 Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F17 compound treatment 0.273 0.31839 0.4711 0.235 0.3271 0.4695 0.133 0.16945 0.3379 0.7381 0.9894 3061416 BPBio1_000127 C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.O[C@H]([C@@H](O)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F18 compound treatment 1.208 1.2534 1.6867 0.722 0.8141 1.1686 0.375 0.41145 0.8204 2.1222 0.9603 2359 BPBio1_000128 CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c5ccccc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F19 compound treatment 0.227 0.27239 0.403 0.375 0.4671 0.6705 0.133 0.16945 0.3379 0.8149 0.9562 1300191 BPBio1_000129 C(Nc1ncnc2nc[nH]c12)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F20 compound treatment -0.05 -0.0046137 -0.0068 -0.187 -0.094896 -0.1362 -0.158 -0.12155 -0.2424 -0.2225 -0.8001 1393 BPBio1_000130 CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F21 compound treatment 0.1 0.14539 0.2151 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.3403 0.9014 198 BPBio1_000131 CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F22 compound treatment -0.103 -0.057614 -0.0852 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0691 0.3986 1215 BPBio1_000132 CC(NCCC(c1ccccc1)c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F23 mock treatment 0.217 0.26239 0.3882 -0.4 -0.3079 -0.442 0.313 0.34945 0.6968 0.3712 0.4071 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 F24 mock treatment -0.152 -0.10661 -0.1577 -0.15 -0.057896 -0.0831 -0.211 -0.17455 -0.348 -0.34 -0.8694 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G01 compound treatment -0.286 -0.24061 -0.356 0.0 0.092104 0.1322 -0.389 -0.35255 -0.703 -0.5351 -0.6697 907439 BPBio1_000133 CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G02 compound treatment -0.174 -0.12861 -0.1903 0.294 0.3861 0.5542 0.0 0.036445 0.0727 0.2521 0.4269 3560511 BPBio1_000134 COc1ccc(NC(=O)c2ccc(cc2)c3ccc(cc3C)c4noc(C)n4)cc1OCCN(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G03 compound treatment 0.143 0.18839 0.2787 0.176 0.2681 0.3849 0.067 0.10345 0.2063 0.5022 0.9695 1160 BPBio1_000135 OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G04 compound treatment -0.296 -0.25061 -0.3708 -0.111 -0.018896 -0.0271 -0.059 -0.022555 -0.045 -0.2557 -0.6828 929 BPBio1_000136 Oc1ccc2C[C@H]3N(CC=C)CC[C@]4([C@H]5Oc1c24)[C@@]3(O)CCC5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G05 compound treatment 0.667 0.71239 1.054 0.375 0.4671 0.6705 0.357 0.39345 0.7845 1.4486 0.982 2702 BPBio1_000137 COc1cc(C)nn1c2nc(C)cc(OC)n2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G06 compound treatment 0.273 0.31839 0.4711 0.125 0.2171 0.3116 0.143 0.17945 0.3578 0.6585 0.9848 918 BPBio1_000138 CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G07 compound treatment 0.0 0.045386 0.0672 0.056 0.1481 0.2126 0.125 0.16145 0.3219 0.3474 0.8871 697 BPBio1_000139 Cn1c(=O)n(C)c2ncn(CC(O)CO)c2c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G08 compound treatment 0.273 0.31839 0.4711 0.412 0.5041 0.7236 0.125 0.16145 0.3219 0.8756 0.9502 757 BPBio1_000140 OC(=O)c1cn(C2CC2)c3cc(N4CCNCC4)c(F)cc3c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G09 compound treatment 0.0 0.045386 0.0672 0.294 0.3861 0.5542 0.412 0.44845 0.8942 0.875 0.8301 1061 BPBio1_000141 Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G10 compound treatment -0.44 -0.39461 -0.5839 0.263 0.3551 0.5097 0.111 0.14745 0.294 0.1269 0.1531 1092 BPBio1_000142 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G11 compound treatment -0.208 -0.16261 -0.2406 0.0 0.092104 0.1322 0.118 0.15445 0.3079 0.1152 0.2793 1186 BPBio1_000143 Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G12 compound treatment -0.071 -0.025614 -0.0379 0.0 0.092104 0.1322 0.056 0.092445 0.1843 0.1609 0.6995 1261 BPBio1_000144 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G13 compound treatment 0.0 0.045386 0.0672 0.053 0.1451 0.2083 0.176 0.21245 0.4236 0.4036 0.8465 3616468 BPBio1_000145 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(=O)C)N(C)C)[C@@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G14 compound treatment 0.25 0.29539 0.437 0.313 0.4051 0.5815 0.067 0.10345 0.2063 0.7071 0.9352 3189051 BPBio1_000146 Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]5([C@H]6Oc1c25)[C@@]3(O)CCC6=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G15 compound treatment 0.476 0.52139 0.7714 0.438 0.5301 0.7609 0.375 0.41145 0.8204 1.3584 0.9995 1259 BPBio1_000147 CCc1nc(N)nc(N)c1c2ccc(Cl)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G16 compound treatment -0.217 -0.17161 -0.2539 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 -0.1261 -0.4728 1207 BPBio1_000148 CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G17 compound treatment 0.273 0.31839 0.4711 0.313 0.4051 0.5815 0.286 0.32245 0.6429 0.9789 0.9922 1270 BPBio1_000149 C[N+](C)(C)CCCCCC[N+](C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G18 compound treatment -0.476 -0.43061 -0.6371 0.125 0.2171 0.3116 -0.071 -0.034555 -0.0689 -0.2277 -0.3195 1027 BPBio1_000150 O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6CCC6)c54 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G19 compound treatment 0.364 0.40939 0.6057 0.059 0.1511 0.2169 0.313 0.34945 0.6968 0.8772 0.925 1518 BPBio1_000151 OC(=O)c1cc(ccc1O)c2ccc(F)cc2F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G20 compound treatment -0.087 -0.041614 -0.0616 0.125 0.2171 0.3116 0.375 0.41145 0.8204 0.618 0.7025 2241 BPBio1_000152 COc1ccc(cc1C(=O)NCc2cccnc2)C(=O)NCc3cccnc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G21 compound treatment -0.391 -0.34561 -0.5114 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 -0.3228 -0.6087 1313 BPBio1_000153 Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G22 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 1002008 BPBio1_000154 C[C@@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]2C[C@@H](O)[C@]1(O)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G23 mock treatment -0.346 -0.30061 -0.4448 0.0 0.092104 0.1322 0.167 0.20345 0.4056 0.0537 0.0872 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 G24 mock treatment -0.107 -0.061614 -0.0912 -0.125 -0.032896 -0.0472 -0.105 -0.068555 -0.1367 -0.1588 -0.929 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H01 compound treatment 0.125 0.17039 0.2521 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.3127 0.9187 3326 BPBio1_000155 CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H02 compound treatment 0.786 0.83139 1.2301 0.278 0.3701 0.5313 0.0 0.036445 0.0727 1.0589 0.7891 924 BPBio1_000156 NC(=N)NC(=N)Nc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H03 compound treatment 0.368 0.41339 0.6116 0.318 0.4101 0.5887 0.421 0.45745 0.9121 1.2196 0.9788 1535 BPBio1_000157 COc1ccc(OC)c(c1)C(O)CNC(=O)CN 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H04 compound treatment 2.042 2.0874 2.0696 2.111 2.2031 2.0745 1.563 1.5994 2.5158 3.8451 0.9956 3069234 BPBio1_000158 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@](O)(C(=O)OC)n4c5ccccc35 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H05 compound treatment -0.038 0.0073863 0.0109 0.25 0.3421 0.4911 0.118 0.15445 0.3079 0.4676 0.8066 370 BPBio1_000159 O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H06 compound treatment 0.433 0.47839 0.7078 0.5 0.5921 0.8499 0.222 0.25845 0.5153 1.1969 0.9809 2797 BPBio1_000160 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H07 compound treatment 0.107 0.15239 0.2255 -0.039 0.053104 0.0762 0.048 0.084445 0.1684 0.2714 0.9309 1266 BPBio1_000161 CCn1cc(C(=O)O)c(=O)c2cc3OCOc3cc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H08 compound treatment 0.324 0.36939 0.5465 0.217 0.3091 0.4437 0.208 0.24445 0.4874 0.8531 0.9964 3176928 BPBio1_000162 C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H09 compound treatment -0.386 -0.34061 -0.504 -0.087 0.0051041 0.0073 0.111 0.14745 0.294 -0.117 -0.2005 1298 BPBio1_000163 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H10 compound treatment -0.364 -0.31861 -0.4714 0.059 0.1511 0.2169 -0.227 -0.19055 -0.3799 -0.3663 -0.5695 3189180 BPBio1_000164 C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H11 compound treatment -0.258 -0.21261 -0.3146 0.281 0.3731 0.5356 0.125 0.16145 0.3219 0.3134 0.448 3616559 BPBio1_000165 C[N+]1=Cc2cc3OCOc3cc2CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H12 compound treatment 0.591 0.63639 0.9416 0.074 0.1661 0.2384 0.217 0.25345 0.5053 0.973 0.8887 1172 BPBio1_000166 CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H13 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.059 0.095445 0.1903 0.225 0.9325 1331 BPBio1_000167 CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H14 compound treatment 0.379 0.42439 0.6279 0.05 0.1421 0.204 -0.056 -0.019555 -0.039 0.4578 0.6922 404 BPBio1_000168 CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H15 compound treatment 0.242 0.28739 0.4252 0.174 0.2661 0.382 0.056 0.092445 0.1843 0.5724 0.9532 3616563 BPBio1_000169 C[C@H](N)[C@H](O)c1cccc(O)c1.O[C@H]([C@@H](O)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H16 compound treatment 0.077 0.12239 0.1811 0.333 0.4251 0.6102 0.0 0.036445 0.0727 0.4988 0.7786 1100 BPBio1_000170 CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H17 compound treatment 0.269 0.31439 0.4652 0.05 0.1421 0.204 0.158 0.19445 0.3877 0.6102 0.9549 1523 BPBio1_000171 CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H18 compound treatment 0.893 0.93839 1.3884 0.5 0.5921 0.8499 0.421 0.45745 0.9121 1.8189 0.9748 3172 BPBio1_000172 C(/C=C/c1ccccc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H19 compound treatment -0.071 -0.025614 -0.0379 0.02 0.1121 0.1609 0.048 0.084445 0.1684 0.1682 0.713 1436 BPBio1_000173 CCCNC(C)C(=O)Nc1ccccc1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H20 compound treatment -0.128 -0.082614 -0.1222 0.083 0.1751 0.2514 0.083 0.11945 0.2382 0.2121 0.5775 1001967 BPBio1_000174 C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H21 compound treatment 0.205 0.25039 0.3705 -0.087 0.0051041 0.0073 0.042 0.078445 0.1564 0.3084 0.7668 383 BPBio1_000175 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccccc5cc4Cn3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H22 compound treatment -0.366 -0.32061 -0.4744 -0.258 -0.1659 -0.2381 0.05 0.086445 0.1724 -0.3118 -0.5588 1000268 BPBio1_000176 COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H23 mock treatment -0.594 -0.54861 -0.8117 -0.031 0.061104 0.0877 -0.179 -0.14255 -0.2842 -0.5821 -0.6733 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 H24 mock treatment 0.196 0.24139 0.3571 0.077 0.1691 0.2427 0.16 0.19645 0.3917 0.5725 0.982 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I01 compound treatment 0.316 0.36139 0.5347 0.3 0.3921 0.5628 0.278 0.31445 0.627 0.9956 0.9978 3561626 BPBio1_000177 COc1ccc2[nH]cc(C3=CCNCC3)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I02 compound treatment -0.105 -0.059614 -0.0882 0.111 0.2031 0.2915 0.067 0.10345 0.2063 0.2365 0.6429 3614569 BPBio1_000178 CCCCN(CC)CCOc1cccc2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I03 compound treatment 0.45 0.49539 0.733 0.412 0.5041 0.7236 0.313 0.34945 0.6968 1.2432 0.9998 779 BPBio1_000179 CCN(CC)CCOC(=O)c1ccc(N)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I04 compound treatment -0.1 -0.054614 -0.0808 0.188 0.2801 0.4021 0.067 0.10345 0.2063 0.3046 0.6635 3616505 BPBio1_000180 CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)C4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I05 compound treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.2815 0.9754 2847 BPBio1_000181 CC(C)c1cc(OC(=O)C)c(C)cc1OCCN(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I06 compound treatment -0.333 -0.28761 -0.4255 0.176 0.2681 0.3849 0.25 0.28645 0.5711 0.3063 0.3783 3069040 BPBio1_000182 CNCC(O)c1ccc(O)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I07 compound treatment 0.381 0.42639 0.6309 0.222 0.3141 0.4509 0.313 0.34945 0.6968 1.0268 0.985 3068964 BPBio1_000183 NCCc1cc[nH]n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I08 compound treatment 1.095 1.1404 1.6138 0.471 0.5631 0.8083 0.188 0.22445 0.4475 1.6568 0.8909 2858 BPBio1_000184 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I09 compound treatment -0.227 -0.18161 -0.2687 -0.588 -0.4959 -0.7118 0.067 0.10345 0.2063 -0.447 -0.5671 1268 BPBio1_000185 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3cc(C)on3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I10 compound treatment -0.4 -0.35461 -0.5247 0.263 0.3551 0.5097 0.313 0.34945 0.6968 0.3937 0.3897 1610 BPBio1_000186 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I11 compound treatment 0.238 0.28339 0.4193 -0.118 -0.025896 -0.0372 0.063 0.099445 0.1983 0.3351 0.7202 907391 BPBio1_000187 COc1ccc2cc(ccc2c1)C(C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I12 compound treatment 1.567 1.6124 1.8791 1.238 1.3301 1.7143 0.947 0.98345 1.9609 3.2068 0.9985 1465 BPBio1_000188 OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I13 compound treatment 0.0 0.045386 0.0672 0.053 0.1451 0.2083 -0.118 -0.081555 -0.1626 0.0651 0.2389 1083 BPBio1_000189 C(C1=NCCN1)c2cccc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I14 compound treatment -0.105 -0.059614 -0.0882 -0.176 -0.083896 -0.1204 -0.267 -0.23055 -0.4597 -0.3859 -0.7983 1387 BPBio1_000190 OC(C1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I15 compound treatment 0.9 0.94539 1.3987 0.889 0.9811 1.4083 0.6 0.63645 1.269 2.3533 0.9989 1821 BPBio1_000191 Clc1ccccc1CN2CCc3sccc3C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I16 compound treatment -0.053 -0.0076137 -0.0113 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.0629 0.7183 3487389 BPBio1_000192 Clc1ccc(C(Cn2ccnc2)OCc3c(Cl)cccc3Cl)c(Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I17 compound treatment -0.15 -0.10461 -0.1548 -0.25 -0.1579 -0.2267 -0.067 -0.030555 -0.0609 -0.2554 -0.9084 819 BPBio1_000193 CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I18 compound treatment -0.111 -0.065614 -0.0971 0.294 0.3861 0.5542 0.133 0.16945 0.3379 0.459 0.6994 3189054 BPBio1_000194 CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]54CCC(=O)O5)[C@H]13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I19 compound treatment -0.095 -0.049614 -0.0734 -0.059 0.033104 0.0475 0.5 0.53645 1.0696 0.6026 0.5615 3188937 BPBio1_000195 CCC(C)(CN(C)C)OC(=O)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I20 compound treatment 0.429 0.47439 0.7019 0.176 0.2681 0.3849 0.133 0.16945 0.3379 0.8225 0.9466 786 BPBio1_000196 CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc4cccnc24)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I21 compound treatment 0.111 0.15639 0.2314 0.158 0.2501 0.359 0.067 0.10345 0.2063 0.4599 0.9697 362 BPBio1_000197 CCN(CC)CC(=O)Nc1c(C)cccc1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I22 compound treatment 0.1 0.14539 0.2151 0.15 0.2421 0.3475 0.0 0.036445 0.0727 0.3668 0.8836 1000246 BPBio1_000198 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I23 mock treatment 0.286 0.33139 0.4903 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.5398 0.871 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 I24 mock treatment 0.031 0.076386 0.113 0.05 0.1421 0.204 -0.053 -0.016555 -0.033 0.164 0.6962 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J01 compound treatment 0.263 0.30839 0.4563 0.941 1.0331 1.483 0.478 0.51445 1.0258 1.7118 0.9204 907239 BPBio1_000199 Clc1ccc2Nc3ccccc3C(=Nc2c1)N4CCNCC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J02 compound treatment 0.389 0.43439 0.6427 0.188 0.2801 0.4021 0.313 0.34945 0.6968 1.0055 0.9765 3614592 BPBio1_000200 Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c4ccccc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J03 compound treatment 0.189 0.23439 0.3468 5.889 5.9811 2.6475 4.063 4.0994 3.3766 3.6783 0.8545 3616567 BPBio1_000201 CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(CN(C)C)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J04 compound treatment 0.15 0.19539 0.2891 0.176 0.2681 0.3849 0.143 0.17945 0.3578 0.5957 0.9932 3616626 BPBio1_000202 CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3(F)C(=O)C[C@@]21C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J05 compound treatment 0.238 0.28339 0.4193 0.235 0.3271 0.4695 0.125 0.16145 0.3219 0.699 0.9887 3069077 BPBio1_000203 OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J06 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.2342 0.9219 1033 BPBio1_000204 CC(Cc1ccc(O)cc1)NCC(O)c2cc(O)cc(O)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J07 compound treatment 0.591 0.63639 0.9416 0.412 0.5041 0.7236 0.067 0.10345 0.2063 1.0805 0.8965 41 BPBio1_000205 OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J08 compound treatment 0.25 0.29539 0.437 0.0 0.092104 0.1322 0.053 0.089445 0.1783 0.4316 0.8805 1019722 BPBio1_000206 CN1CCCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J09 compound treatment -0.2 -0.15461 -0.2288 0.563 0.6551 0.9404 0.0 0.036445 0.0727 0.4528 0.4666 752 BPBio1_000207 CC1CCc2cc(F)cc3c(=O)c(cn1c23)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J10 compound treatment -0.133 -0.087614 -0.1296 -0.556 -0.4639 -0.6659 -0.187 -0.15055 -0.3002 -0.6326 -0.8528 1164 BPBio1_000208 CCN(CC)C(=O)N1CCN(C)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J11 compound treatment 0.318 0.36339 0.5376 -0.15 -0.057896 -0.0831 0.188 0.22445 0.4475 0.5208 0.7393 1258696 BPBio1_000209 Cc1c(Cl)cccc1Nc2ccccc2C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J12 compound treatment 0.375 0.42039 0.622 -0.3 -0.2079 -0.2984 0.45 0.48645 0.9699 0.7468 0.6274 1000071 BPBio1_000210 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J13 compound treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 -0.045 -0.0085547 -0.0171 0.1542 0.677 1123 BPBio1_000211 Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J14 compound treatment -0.6 -0.55461 -0.8206 0.056 0.1481 0.2126 -0.125 -0.088555 -0.1766 -0.453 -0.5231 1158 BPBio1_000212 C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J15 compound treatment 0.111 0.15639 0.2314 0.292 0.3841 0.5514 0.0 0.036445 0.0727 0.4939 0.8199 3189175 BPBio1_000213 COC1=CC(=O)O[C@H](C1)/C=C/c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J16 compound treatment -1.35 -1.3046 -1.9302 -0.647 -0.5549 -0.7965 -0.286 -0.24955 -0.4976 -1.8616 -0.8672 3480597 BPBio1_000214 CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J17 compound treatment -0.048 -0.0026137 -0.0039 0.25 0.3421 0.4911 0.133 0.16945 0.3379 0.4764 0.7991 1201 BPBio1_000215 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J18 compound treatment 0.75 0.79539 1.1768 0.588 0.6801 0.9763 0.25 0.28645 0.5711 1.5728 0.9636 1180 BPBio1_000216 Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J19 compound treatment -0.048 -0.0026137 -0.0039 0.474 0.5661 0.8126 0.133 0.16945 0.3379 0.662 0.7522 734 BPBio1_000217 CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J20 compound treatment 0.182 0.22739 0.3364 0.063 0.1551 0.2226 0.133 0.16945 0.3379 0.5178 0.9841 830 BPBio1_000218 COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J21 compound treatment 0.3 0.34539 0.511 0.118 0.2101 0.3016 0.25 0.28645 0.5711 0.7989 0.97 1281686 BPBio1_000219 COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J22 compound treatment 0.074 0.11939 0.1766 0.167 0.2591 0.3719 0.188 0.22445 0.4475 0.5751 0.9457 753 BPBio1_000220 O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J23 mock treatment 0.261 0.30639 0.4533 0.053 0.1451 0.2083 0.105 0.14145 0.282 0.5448 0.9507 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 J24 mock treatment 0.194 0.23939 0.3542 0.05 0.1421 0.204 -0.1 -0.063555 -0.1267 0.2491 0.5821 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K01 compound treatment 0.069 0.11439 0.1692 0.222 0.3141 0.4509 0.353 0.38945 0.7765 0.8063 0.8825 1415 BPBio1_000221 FC(F)(F)c1cccc(c1)N2CCNCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K02 compound treatment 0.174 0.21939 0.3246 0.176 0.2681 0.3849 0.067 0.10345 0.2063 0.5287 0.9717 3560659 BPBio1_000222 O=C1CC2(CCCC2)CC(=O)N1CCCCNCC3COc4ccccc4O3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K03 compound treatment 1.381 1.4264 1.786 -0.062 0.030104 0.0432 0.133 0.16945 0.3379 1.2512 0.6881 1010605 BPBio1_000223 COP(=O)(OC)C(O)C(Cl)(Cl)Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K04 compound treatment -0.136 -0.090614 -0.1341 0.063 0.1551 0.2226 0.071 0.10745 0.2142 0.1748 0.5191 72 BPBio1_000224 Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K05 compound treatment 0.696 0.74139 1.0969 0.125 0.2171 0.3116 0.143 0.17945 0.3578 1.0198 0.8533 1019 BPBio1_000225 NC(=O)N1c2ccccc2C=Cc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K06 compound treatment 0.045 0.090386 0.1337 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.2875 0.8741 4362 BPBio1_000226 CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K07 compound treatment -0.095 -0.049614 -0.0734 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 0.0245 0.219 1401 BPBio1_000227 CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K08 compound treatment 0.208 0.25339 0.3749 -0.136 -0.043896 -0.063 -0.187 -0.15055 -0.3002 0.0068 0.0139 3487390 BPBio1_000228 OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K09 compound treatment 0.16 0.20539 0.3039 0.294 0.3861 0.5542 -0.059 -0.022555 -0.045 0.4695 0.7409 939 BPBio1_000229 Cc1cccc(Nc2ccccc2C(=O)O)c1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K10 compound treatment -0.027 0.018386 0.0272 -0.158 -0.065896 -0.0946 0.056 0.092445 0.1843 0.0675 0.3231 355 BPBio1_000230 COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K11 compound treatment 0.074 0.11939 0.1766 0.167 0.2591 0.3719 0.059 0.095445 0.1903 0.4266 0.9405 3186 BPBio1_000231 CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K12 compound treatment 0.536 0.58139 0.8602 0.087 0.1791 0.2571 0.211 0.24745 0.4934 0.9299 0.9077 1000064 BPBio1_000232 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K13 compound treatment 0.448 0.49339 0.73 1.05 1.1421 1.6011 0.25 0.28645 0.5711 1.6756 0.9057 920 BPBio1_000233 CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K14 compound treatment -0.182 -0.13661 -0.2021 0.059 0.1511 0.2169 0.125 0.16145 0.3219 0.1944 0.4442 709 BPBio1_000234 COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K15 compound treatment 0.524 0.56939 0.8424 0.438 0.5301 0.7609 0.467 0.50345 1.0038 1.5053 0.9933 3127 BPBio1_000235 CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K16 compound treatment -0.217 -0.17161 -0.2539 0.0 0.092104 0.1322 -0.071 -0.034555 -0.0689 -0.11 -0.3737 3189055 BPBio1_000236 CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K17 compound treatment 0.455 0.50039 0.7403 0.375 0.4671 0.6705 0.214 0.25045 0.4994 1.1029 0.9876 1318 BPBio1_000237 CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K18 compound treatment -0.333 -0.28761 -0.4255 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.1274 -0.2822 1590 BPBio1_000238 CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K19 compound treatment -0.136 -0.090614 -0.1341 -0.125 -0.032896 -0.0472 -0.062 -0.025555 -0.051 -0.1341 -0.888 884 BPBio1_000239 CN(C)CCC(c1ccccc1)c2ccccn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K20 compound treatment -0.083 -0.037614 -0.0557 0.143 0.2351 0.3375 0.188 0.22445 0.4475 0.4211 0.7476 3060388 BPBio1_000240 CO/N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)/c3csc(N)n3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K21 compound treatment 0.48 0.52539 0.7773 -0.222 -0.1299 -0.1865 0.056 0.092445 0.1843 0.4476 0.5456 965 BPBio1_000241 C(C1=NCCN1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K22 compound treatment 0.462 0.50739 0.7507 -0.053 0.039104 0.0561 -0.211 -0.17455 -0.348 0.2649 0.3194 1418 BPBio1_000242 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K23 mock treatment 0.333 0.37839 0.5598 0.158 0.2501 0.359 0.167 0.20345 0.4056 0.7647 0.9816 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 K24 mock treatment 0.5 0.54539 0.8069 0.316 0.4081 0.5858 0.2 0.23645 0.4714 1.0763 0.9758 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L01 compound treatment 0.731 0.77639 1.1487 0.316 0.4081 0.5858 0.188 0.22445 0.4475 1.2598 0.923 3561646 BPBio1_000243 COc1cc(OC)c(cc1NS(=O)(=O)c2ccc(cc2)C(F)(F)F)C(=O)CCCCN3CCC4(CC3)NC(=O)NC4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L02 compound treatment -1.273 -1.2276 -1.8163 -0.095 -0.0028959 -0.0042 0.0 0.036445 0.0727 -1.0091 -0.5551 3177469 BPBio1_000244 NC1CCN(CC1)c2cccc(Cl)n2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L03 compound treatment -0.034 0.011386 0.0168 -0.571 -0.4789 -0.6874 0.111 0.14745 0.294 -0.2174 -0.2907 347 BPBio1_000245 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ccccn3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L04 compound treatment 0.0 0.045386 0.0672 0.105 0.1971 0.2829 -0.167 -0.13055 -0.2603 0.0518 0.1328 3068677 BPBio1_000246 OC1=NC(=O)CN1/N=C/c2ccc(o2)c3ccc(cc3)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L05 compound treatment -0.071 -0.025614 -0.0379 0.15 0.2421 0.3475 0.158 0.19445 0.3877 0.4026 0.7712 3616578 BPBio1_000247 CN1CCCN=C1/C=C/c2cccs2.O[C@H]([C@@H](O)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L06 compound treatment 0.148 0.19339 0.2861 0.263 0.3551 0.5097 0.211 0.24745 0.4934 0.7443 0.9731 850 BPBio1_000248 Clc1cccc(c1)N2CCN(CCCn3nc4ccccn4c3=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L07 compound treatment 0.286 0.33139 0.4903 0.238 0.3301 0.4739 0.0 0.036445 0.0727 0.5986 0.873 1144 BPBio1_000249 O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L08 compound treatment 0.171 0.21639 0.3202 0.417 0.5091 0.7308 0.25 0.28645 0.5711 0.9365 0.9545 936 BPBio1_000250 OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L09 compound treatment 0.795 0.84039 1.2434 0.391 0.4831 0.6935 0.25 0.28645 0.5711 1.448 0.9439 796 BPBio1_000251 Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L10 compound treatment -0.196 -0.15061 -0.2228 -0.065 0.027104 0.0389 0.0 0.036445 0.0727 -0.0642 -0.2704 1060 BPBio1_000252 CN1CCC(=C2c3ccccc3Sc4ccccc24)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L11 compound treatment -0.441 -0.39561 -0.5853 -0.235 -0.1429 -0.2051 -0.308 -0.27155 -0.5415 -0.769 -0.934 1346 BPBio1_000253 CCN(CC)CCNC(=O)COc1ccc(OC)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L12 compound treatment 0.681 0.72639 1.0747 0.259 0.3511 0.504 0.296 0.33245 0.6629 1.2942 0.9519 1069 BPBio1_000254 CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L13 compound treatment 0.077 0.12239 0.1811 0.158 0.2501 0.359 0.063 0.099445 0.1983 0.4263 0.9509 1339 BPBio1_000255 CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L14 compound treatment -0.074 -0.028614 -0.0423 -0.1 -0.0078959 -0.0113 -0.059 -0.022555 -0.045 -0.057 -0.9069 1113 BPBio1_000256 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(=O)O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L15 compound treatment 0.5 0.54539 0.8069 0.55 0.6421 0.9217 0.389 0.42545 0.8483 1.4878 0.9985 1350 BPBio1_000257 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L16 compound treatment -1.148 -1.1026 -1.6314 -0.211 -0.1189 -0.1707 -0.333 -0.29655 -0.5913 -1.3818 -0.7925 3068682 BPBio1_000258 CN(C)CCCOc1nn(Cc2ccccc2)c3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L17 compound treatment 0.967 1.0124 1.4979 0.1 0.1921 0.2758 -0.056 -0.019555 -0.039 1.0015 0.6573 699 BPBio1_000259 OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L18 compound treatment 0.677 0.72239 1.0688 -0.056 0.036104 0.0518 0.053 0.089445 0.1783 0.75 0.6913 1348 BPBio1_000260 Clc1ccc(OCC(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L19 compound treatment 0.448 0.49339 0.73 0.048 0.1401 0.2011 -0.05 -0.013555 -0.027 0.522 0.6889 1209 BPBio1_000261 CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L20 compound treatment 0.368 0.41339 0.6116 0.222 0.3141 0.4509 -0.16 -0.12355 -0.2464 0.4712 0.5899 3055129 BPBio1_000262 CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@@]21C)c5ccc(cc5)N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L21 compound treatment -0.07 -0.024614 -0.0364 0.2 0.2921 0.4193 -0.042 -0.0055547 -0.0111 0.2147 0.5099 1127 BPBio1_000263 CC1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L22 compound treatment -0.818 -0.77261 -1.1431 -0.625 -0.5329 -0.7649 -0.13 -0.093555 -0.1865 -1.2093 -0.8712 1045066 BPBio1_000264 O=C(Nc1ccccc1)OCC(CN2CCCCC2)OC(=O)Nc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L23 mock treatment 0.02 0.065386 0.0967 0.237 0.3291 0.4724 0.125 0.16145 0.3219 0.5145 0.8873 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 L24 mock treatment -0.081 -0.035614 -0.0527 -0.107 -0.014896 -0.0214 -0.037 -5.5465E-4 -0.0011 -0.0434 -0.7632 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M01 compound treatment 0.211 0.25639 0.3793 0.053 0.1451 0.2083 0.278 0.31445 0.627 0.7013 0.9205 3060152 BPBio1_000265 OC(CN1CCN(CC1)c2cccc(Cl)c2)C(c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M02 compound treatment 0.0 0.045386 0.0672 0.118 0.2101 0.3016 0.267 0.30345 0.605 0.5622 0.8276 3614572 BPBio1_000266 COc1ccccc1N2CCN(CCn3c(=O)n(C)c4c5ccccc5n(C)c4c3=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M03 compound treatment 0.05 0.095386 0.1411 -0.118 -0.025896 -0.0372 -0.133 -0.096555 -0.1925 -0.0511 -0.2117 3188938 BPBio1_000267 CN1CCCN=C1/C=C/c2sccc2C.OC(C(O)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M04 compound treatment -0.2 -0.15461 -0.2288 0.0 0.092104 0.1322 0.143 0.17945 0.3578 0.1508 0.3391 1000056 BPBio1_000268 COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M05 compound treatment 0.238 0.28339 0.4193 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.4126 0.8591 3559747 BPBio1_000269 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M06 compound treatment -0.231 -0.18561 -0.2746 -0.187 -0.094896 -0.1362 -0.333 -0.29655 -0.5913 -0.5786 -0.8687 1301 BPBio1_000270 OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M07 compound treatment 0.238 0.28339 0.4193 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.4126 0.8591 110 BPBio1_000271 COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M08 compound treatment 0.273 0.31839 0.4711 0.421 0.5131 0.7365 0.133 0.16945 0.3379 0.8923 0.952 1360 BPBio1_000272 Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M09 compound treatment 0.105 0.15039 0.2225 0.25 0.3421 0.4911 0.0 0.036445 0.0727 0.4539 0.8344 436 BPBio1_000273 CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M10 compound treatment 0.095 0.14039 0.2077 -0.25 -0.1579 -0.2267 0.235 0.27145 0.5412 0.3015 0.4844 80 BPBio1_000274 CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M11 compound treatment 0.045 0.090386 0.1337 -0.158 -0.065896 -0.0946 -0.294 -0.25755 -0.5135 -0.2739 -0.5081 1002 BPBio1_000275 CN(C)CCOC(c1ccccc1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M12 compound treatment 0.125 0.17039 0.2521 0.143 0.2351 0.3375 0.0 0.036445 0.0727 0.3823 0.8945 3198950 BPBio1_000276 CN(C)[C@H]1[C@@H]2CC3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M13 compound treatment -0.053 -0.0076137 -0.0113 -0.35 -0.2579 -0.3702 0.0 0.036445 0.0727 -0.1783 -0.4724 728 BPBio1_000277 Cc1cc(nnc1NCCN2CCOCC2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M14 compound treatment -0.333 -0.28761 -0.4255 -0.111 -0.018896 -0.0271 -0.267 -0.23055 -0.4597 -0.5268 -0.8401 368 BPBio1_000278 CC/C(=C(\c1ccccc1)/c2ccc(OCCN(C)C)cc2)/c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M15 compound treatment 0.056 0.10139 0.15 -0.056 0.036104 0.0518 -0.062 -0.025555 -0.051 0.0871 0.5226 814 BPBio1_000279 Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M16 compound treatment 2.35 2.3954 2.167 2.25 2.3421 2.1157 2.867 2.9034 3.0886 4.2558 0.9838 783 BPBio1_000280 CO[C@@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]2Cc4cn(C)c5cccc1c45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M17 compound treatment 0.053 0.098386 0.1456 0.125 0.2171 0.3116 0.063 0.099445 0.1983 0.3785 0.9532 3471598 BPBio1_000281 CC(COc1ccccc1)NC(C)C(O)c2ccc(O)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M18 compound treatment 0.105 0.15039 0.2225 0.067 0.1591 0.2284 0.133 0.16945 0.3379 0.4554 0.9802 2784 BPBio1_000282 C[C@@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@@]1(O)CCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M19 compound treatment 0.174 0.21939 0.3246 -0.067 0.025104 0.036 -0.067 -0.030555 -0.0609 0.173 0.5208 1223 BPBio1_000283 CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M20 compound treatment -0.522 -0.47661 -0.7052 -0.294 -0.2019 -0.2898 -0.214 -0.17755 -0.354 -0.7789 -0.9266 3189056 BPBio1_000284 CN(C)S(=O)(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M21 compound treatment 0.25 0.29539 0.437 0.118 0.2101 0.3016 0.4 0.43645 0.8702 0.9289 0.9112 971 BPBio1_000285 CN(C(=S)Oc1ccc2ccccc2c1)c3cccc(C)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M22 compound treatment -0.05 -0.0046137 -0.0068 0.059 0.1511 0.2169 0.071 0.10745 0.2142 0.245 0.8034 3616513 BPBio1_000286 CN1C[C@@H](CC2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O.OC(C(O)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M23 mock treatment -0.053 -0.0076137 -0.0113 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.2557 0.7343 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 M24 mock treatment 0.152 0.19739 0.292 -0.167 -0.074896 -0.1075 -0.059 -0.022555 -0.045 0.0806 0.2563 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N01 compound treatment 0.65 0.69539 1.0289 0.333 0.4251 0.6102 0.333 0.36945 0.7366 1.3716 0.9764 3177235 BPBio1_000287 CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]3[C@H]1Cc4cn(C)c5cccc3c45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N02 compound treatment 0.08 0.12539 0.1855 -0.2 -0.1079 -0.1549 -0.176 -0.13955 -0.2783 -0.143 -0.3879 3614595 BPBio1_000288 CN(C)Cc1nc(no1)c2cn(C)c3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N03 compound treatment 0.471 0.51639 0.764 0.28 0.3721 0.5341 0.412 0.44845 0.8942 1.2657 0.9799 747 BPBio1_000289 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCNCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N04 compound treatment 0.25 0.29539 0.437 0.214 0.3061 0.4394 -0.071 -0.034555 -0.0689 0.4662 0.7477 1608 BPBio1_000290 NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@H]2C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N05 compound treatment -0.905 -0.85961 -1.2718 -0.125 -0.032896 -0.0472 -0.071 -0.034555 -0.0689 -0.8013 -0.6287 3189176 BPBio1_000291 CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)C(NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N06 compound treatment 0.1 0.14539 0.2151 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.3685 0.9998 3068878 BPBio1_000292 CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N07 compound treatment 0.0 0.045386 0.0672 0.526 0.6181 0.8873 0.071 0.10745 0.2142 0.6747 0.7372 816 BPBio1_000293 Cc1cc(cc(C)c1CC2=NCCN2)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N08 compound treatment 0.045 0.090386 0.1337 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.268 0.9808 907526 BPBio1_000294 CN1CCN(CC(=O)N2c3c(C)scc3C(=O)Nc4ccccc24)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N09 compound treatment 0.261 0.30639 0.4533 0.294 0.3861 0.5542 0.0 0.036445 0.0727 0.6237 0.8666 1181 BPBio1_000295 Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N10 compound treatment 0.182 0.22739 0.3364 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3125 0.8476 773 BPBio1_000296 Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N11 compound treatment 0.13 0.17539 0.2595 -0.053 0.039104 0.0561 -0.053 -0.016555 -0.033 0.1632 0.6099 1162 BPBio1_000297 Cc1c(NC(=O)c2cccnc2)c(=O)n(c3ccccc3)n1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N12 compound treatment 0.125 0.17039 0.2521 -0.1 -0.0078959 -0.0113 -0.053 -0.016555 -0.033 0.1199 0.4713 1357 BPBio1_000298 CCCCN1CCCCC1C(=O)Nc2c(C)cccc2C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N13 compound treatment 0.053 0.098386 0.1456 0.167 0.2591 0.3719 -0.059 -0.022555 -0.045 0.2728 0.6788 812 BPBio1_000299 COC1=CC(=O)C[C@@H](C)[C@@]21Oc3c(C2=O)c(OC)cc(OC)c3Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N14 compound treatment -0.15 -0.10461 -0.1548 -0.062 0.030104 0.0432 -0.067 -0.030555 -0.0609 -0.0996 -0.5795 927 BPBio1_000300 CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N15 compound treatment 1.55 1.5954 1.8711 1.25 1.3421 1.721 0.625 0.66145 1.3189 2.8353 0.99 386963 BPBio1_000301 Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N16 compound treatment 0.3 0.34539 0.511 0.235 0.3271 0.4695 0.214 0.25045 0.4994 0.8544 0.9994 876 BPBio1_000302 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N17 compound treatment 0.045 0.090386 0.1337 0.059 0.1511 0.2169 0.25 0.28645 0.5711 0.5322 0.8509 1075 BPBio1_000303 CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N18 compound treatment 0.111 0.15639 0.2314 0.063 0.1551 0.2226 0.067 0.10345 0.2063 0.3812 0.9989 2117626 BPBio1_000304 Fc1ccc(cc1)C(CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34)c5ccc(F)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N19 compound treatment -0.25 -0.20461 -0.3027 -0.187 -0.094896 -0.1362 -0.267 -0.23055 -0.4597 -0.5188 -0.915 1016 BPBio1_000305 CN1CCOC(c2ccccc2)c3ccccc3C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N20 compound treatment 0.0 0.045386 0.0672 0.25 0.3421 0.4911 0.313 0.34945 0.6968 0.7246 0.8474 467359 BPBio1_000306 CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N21 compound treatment 0.15 0.19539 0.2891 0.111 0.2031 0.2915 0.133 0.16945 0.3379 0.5303 0.9973 3046406 BPBio1_000307 Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N22 compound treatment 0.375 0.42039 0.622 0.375 0.4671 0.6705 -0.059 -0.022555 -0.045 0.7203 0.7866 714 BPBio1_000308 CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc2ccc(OC)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N23 mock treatment -0.136 -0.090614 -0.1341 0.053 0.1451 0.2083 0.059 0.095445 0.1903 0.1527 0.4889 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 N24 mock treatment 0.138 0.18339 0.2713 0.095 0.1871 0.2686 0.0 0.036445 0.0727 0.3537 0.91 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O01 compound treatment 0.0 0.045386 0.0672 -0.25 -0.1579 -0.2267 3.778 3.8144 3.3195 1.8244 0.5482 3561713 BPBio1_000309 CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(C#N)cc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O02 compound treatment 0.476 0.52139 0.7714 0.2 0.2921 0.4193 0.333 0.36945 0.7366 1.1128 0.9709 3614574 BPBio1_000310 COc1ccccc1N2CCN(CCn3c(=O)[nH]c4c5ccccc5[nH]c4c3=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O03 compound treatment 0.5 0.54539 0.8069 0.563 0.6551 0.9404 0.333 0.36945 0.7366 1.4341 0.9948 1125 BPBio1_000311 CCOC(=O)NNc1nncc2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O04 compound treatment 0.182 0.22739 0.3364 -0.125 -0.032896 -0.0472 -0.143 -0.10655 -0.2125 0.0443 0.1106 935 BPBio1_000312 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O05 compound treatment 0.136 0.18139 0.2684 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.3196 0.9133 1174 BPBio1_000313 CN(C)CCCN1c2ccccc2CCc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O06 compound treatment -0.095 -0.049614 -0.0734 0.0 0.092104 0.1322 0.143 0.17945 0.3578 0.2405 0.6192 3616516 BPBio1_000314 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O07 compound treatment 0.304 0.34939 0.5169 0.25 0.3421 0.4911 0.188 0.22445 0.4475 0.8404 0.9983 1212 BPBio1_000315 CC/1=C(CC(=O)O)c2cc(F)ccc2\C1=C/c3ccc(cc3)S(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O08 compound treatment 0.346 0.39139 0.5791 0.4 0.4921 0.7064 0.368 0.40445 0.8064 1.2078 0.9912 3616519 BPBio1_000316 CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)[C@H](O)[C@H]2N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O09 compound treatment -0.074 -0.028614 -0.0423 -0.211 -0.1189 -0.1707 -0.4 -0.36355 -0.7249 -0.5415 -0.7259 1365 BPBio1_000317 CN(C)CCC=C1c2ccccc2CCc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O10 compound treatment -0.107 -0.061614 -0.0912 -0.105 -0.012896 -0.0185 0.111 0.14745 0.294 0.1064 0.3451 3616520 BPBio1_000318 CO[C@H]1[C@@H](CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O11 compound treatment -0.444 -0.39861 -0.5898 -0.444 -0.3519 -0.5051 -0.105 -0.068555 -0.1367 -0.7111 -0.9018 872 BPBio1_000319 CCN(CC)CCOC(=O)C(c1ccccc1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O12 compound treatment 0.321 0.36639 0.5421 0.15 0.2421 0.3475 0.35 0.38645 0.7705 0.9585 0.9545 346 BPBio1_000320 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C1=O)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O13 compound treatment -0.8 -0.75461 -1.1165 -0.474 -0.3819 -0.5482 -0.722 -0.68555 -1.3669 -1.7503 -0.9471 969 BPBio1_000321 CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O14 compound treatment -0.095 -0.049614 -0.0734 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.1248 0.5195 3616524 BPBio1_000322 CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/6\CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@@]76O)C)O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O15 compound treatment 0.2 0.24539 0.3631 -0.158 -0.065896 -0.0946 0.0 0.036445 0.0727 0.197 0.5154 2080073 BPBio1_000323 C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O16 compound treatment -0.136 -0.090614 -0.1341 -0.562 -0.4699 -0.6745 -0.429 -0.39255 -0.7827 -0.9187 -0.8818 1257 BPBio1_000324 CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O17 compound treatment 0.143 0.18839 0.2787 0.438 0.5301 0.7609 0.214 0.25045 0.4994 0.8886 0.9335 731 BPBio1_000325 CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O18 compound treatment 0.238 0.28339 0.4193 0.063 0.1551 0.2226 -0.071 -0.034555 -0.0689 0.3308 0.6897 1000317 BPBio1_000326 NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O19 compound treatment 0.048 0.093386 0.1382 -0.357 -0.2649 -0.3802 0.143 0.17945 0.3578 0.0668 0.1237 1001312 BPBio1_000327 C[N+]1(C)CCC(=C(c2ccccc2)c3ccccc3)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O20 compound treatment 0.3 0.34539 0.511 0.063 0.1551 0.2226 0.267 0.30345 0.605 0.7729 0.9395 3069047 BPBio1_000328 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O21 compound treatment 0.136 0.18139 0.2684 -0.059 0.033104 0.0475 -0.062 -0.025555 -0.051 0.153 0.5517 1053 BPBio1_000329 COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(OCCN(C)C)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O22 compound treatment 0.455 0.50039 0.7403 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.6841 0.8226 3189062 BPBio1_000330 CN[C@H](C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@@H](CC[C@H]3N)[C@@H](C)N)[C@@H]2O)OC[C@]1(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O23 mock treatment 0.042 0.087386 0.1293 -0.053 0.039104 0.0561 0.0 0.036445 0.0727 0.149 0.9396 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 O24 mock treatment 0.323 0.36839 0.545 -0.263 -0.1709 -0.2453 0.111 0.14745 0.294 0.3428 0.5146 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P01 compound treatment 0.0 0.045386 0.0672 0.05 0.1421 0.204 0.235 0.27145 0.5412 0.469 0.8055 1434 BPBio1_000331 CN1CCN2C(C1)c3ccccc3Cc4ccccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P02 compound treatment 0.455 0.50039 0.7403 0.059 0.1511 0.2169 -0.062 -0.025555 -0.051 0.5233 0.6768 1315226 BPBio1_000332 CN1C2CCC1CC(C2)OC(=O)c3cc(C)cc(C)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P03 compound treatment -0.037 0.0083863 0.0124 -0.2 -0.1079 -0.1549 -0.053 -0.016555 -0.033 -0.1013 -0.6378 805 BPBio1_000333 CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P04 compound treatment -0.069 -0.023614 -0.0349 0.0 0.092104 0.1322 -0.267 -0.23055 -0.4597 -0.2092 -0.4363 3177204 BPBio1_000334 CC(C(O)c1ccc(O)cc1)N2CCC(Cc3ccccc3)CC2.OC(C(O)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P05 compound treatment 0.014 0.059386 0.0879 0.1 0.1921 0.2758 -0.238 -0.20155 -0.4019 -0.0221 -0.0446 3069144 BPBio1_000335 C[N+]1([O-])[C@H]2C[C@@H](C[C@@H]1[C@H]3O[C@H]32)OC(=O)[C@H](CO)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P06 compound treatment 0.083 0.12839 0.19 0.263 0.3551 0.5097 0.053 0.089445 0.1783 0.5069 0.8855 43 BPBio1_000336 Fc1ccc(cc1)C(N2CCN(C/C=C/c3ccccc3)CC2)c4ccc(F)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P07 compound treatment 1.344 1.3894 1.7659 -0.143 -0.050896 -0.0731 0.091 0.12745 0.2541 1.1241 0.6295 3616593 BPBio1_000337 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P08 compound treatment 0.158 0.20339 0.3009 -0.148 -0.055896 -0.0802 0.185 0.22145 0.4415 0.3823 0.7076 437 BPBio1_000338 CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P09 compound treatment -0.071 -0.025614 -0.0379 -1.074 -0.9819 -1.4095 0.167 0.20345 0.4056 -0.6014 -0.4099 3487401 BPBio1_000339 NC(=O)OCC(O)COc1ccc(Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P10 compound treatment -0.113 -0.067614 -0.1 -0.357 -0.2649 -0.3802 0.182 0.21845 0.4356 -0.0258 -0.044 1036 BPBio1_000340 CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P11 compound treatment 0.017 0.062386 0.0923 0.1 0.1921 0.2758 0.13 0.16645 0.3319 0.4041 0.9158 3189177 BPBio1_000341 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=C)c3ccccc3)C(=O)N2[C@H]1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P12 compound treatment 0.229 0.27439 0.406 0.097 0.1891 0.2715 0.391 0.42745 0.8523 0.8832 0.8991 3616642 BPBio1_000342 CN(C)[C@@H]1C2CC3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@@]2(O)C(=O)C(=C1O)C(=O)N)N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P13 compound treatment 0.357 0.40239 0.5954 0.0 0.092104 0.1322 0.294 0.33045 0.6589 0.8005 0.8916 2997 BPBio1_000343 COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P14 compound treatment 0.385 0.43039 0.6368 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.7948 0.963 74 BPBio1_000344 COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P15 compound treatment 0.174 0.21939 0.3246 0.125 0.2171 0.3116 -0.071 -0.034555 -0.0689 0.3276 0.7195 1323 BPBio1_000345 CC1COc2c(N3CCN(C)CC3)c(F)cc4c(=O)c(cn1c24)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P16 compound treatment 1.0 1.0454 1.5467 8.176 8.2681 2.787 4.125 4.1614 3.3883 4.4584 0.9584 3055 BPBio1_000346 NC(=N)NCCN1CCCCCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P17 compound treatment 0.478 0.52339 0.7744 -0.167 -0.074896 -0.1075 0.071 0.10745 0.2142 0.5087 0.6275 999 BPBio1_000347 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P18 compound treatment -0.045 3.8632E-4 6.0E-4 0.0 0.092104 0.1322 0.214 0.25045 0.4994 0.365 0.7065 763 BPBio1_000348 CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P19 compound treatment -0.348 -0.30261 -0.4477 -0.235 -0.1429 -0.2051 -0.25 -0.21355 -0.4258 -0.6228 -0.9566 1443 BPBio1_000349 CN(C)CCOC(c1ccccc1)c2ccccc2C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P20 compound treatment 0.208 0.25339 0.3749 0.0 0.092104 0.1322 0.188 0.22445 0.4475 0.5512 0.9208 907228 BPBio1_000350 CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P21 compound treatment -0.033 0.012386 0.0183 0.167 0.2591 0.3719 -0.048 -0.011555 -0.023 0.212 0.5683 1291 BPBio1_000351 CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P22 compound treatment -0.269 -0.22361 -0.3308 0.053 0.1451 0.2083 0.278 0.31445 0.627 0.2912 0.3941 1130 BPBio1_000352 OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P23 mock treatment 0.0 0.045386 0.0672 0.368 0.4601 0.6605 0.211 0.24745 0.4934 0.7049 0.8523 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2320 P24 mock treatment -0.303 -0.25761 -0.3812 0.0 0.092104 0.1322 0.105 0.14145 0.282 0.0191 0.0388 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A01 compound treatment -0.263 -0.21761 -0.322 -0.095 -0.0028959 -0.0042 -0.176 -0.13955 -0.2783 -0.3489 -0.8199 3614601 BPBio1_000353 CC(C)n1cnc2c(cc(Cl)cc12)C(=O)N[C@H]3CN4CCC3CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A02 compound treatment -0.222 -0.17661 -0.2613 -0.158 -0.065896 -0.0946 -0.375 -0.33855 -0.675 -0.5952 -0.8154 1095093 BPBio1_000354 CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A03 compound treatment -0.105 -0.059614 -0.0882 -0.056 0.036104 0.0518 0.125 0.16145 0.3219 0.1649 0.4881 3189183 BPBio1_000355 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A04 compound treatment 0.5 0.54539 0.8069 0.412 0.5041 0.7236 0.267 0.30345 0.605 1.233 0.9933 2717 BPBio1_000356 CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A05 compound treatment 0.158 0.20339 0.3009 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.3898 0.9019 3480229 BPBio1_000357 COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A06 compound treatment 0.05 0.095386 0.1411 0.125 0.2171 0.3116 0.071 0.10745 0.2142 0.3851 0.954 1403 BPBio1_000358 COC(=O)C1=CCCN(C)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A07 compound treatment 0.462 0.50739 0.7507 -0.067 0.025104 0.036 0.2 0.23645 0.4714 0.7264 0.8188 1132 BPBio1_000359 CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A08 compound treatment 0.148 0.19339 0.2861 -0.062 0.030104 0.0432 0.143 0.17945 0.3578 0.3967 0.8621 1000219 BPBio1_000360 N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A09 compound treatment 0.1 0.14539 0.2151 -0.353 -0.2609 -0.3745 -0.267 -0.23055 -0.4597 -0.3574 -0.5667 1001994 BPBio1_000361 C[C@@H](N)[C@@H](O)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A10 compound treatment -1.95 -1.9046 -2.818 -1.529 -1.4369 -2.0626 -1.067 -1.0306 -2.0548 -4.0042 -0.9882 1000243 BPBio1_000362 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A11 compound treatment 0.087 0.13239 0.1959 -0.118 -0.025896 -0.0372 -0.062 -0.025555 -0.051 0.0622 0.3023 1000341 BPBio1_000363 OC[C@H](O)[C@H]1OC(=O)C(=C1O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A12 compound treatment -0.064 -0.018614 -0.0275 0.0 0.092104 0.1322 0.118 0.15445 0.3079 0.2382 0.7085 387 BPBio1_000364 CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A13 compound treatment -0.2 -0.15461 -0.2288 -0.05 0.042104 0.0604 -0.118 -0.081555 -0.1626 -0.1911 -0.6655 800 BPBio1_000365 C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A14 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 0.004 0.0163 3068973 BPBio1_000366 C(CN1CCOCC1)Nc2cc3CCCc4ccccc4-c3nn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A15 compound treatment 0.211 0.25639 0.3793 0.167 0.2591 0.3719 0.063 0.099445 0.1983 0.5482 0.9668 3063 BPBio1_000367 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A16 compound treatment -0.19 -0.14461 -0.214 0.063 0.1551 0.2226 0.067 0.10345 0.2063 0.1241 0.3342 1000308 BPBio1_000368 N[C@]1(C[C@@H]2C[C@H]3C[C@@H](C2)C1)C3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A17 compound treatment 0.55 0.59539 0.8809 0.313 0.4051 0.5815 -0.067 -0.030555 -0.0609 0.8092 0.7653 3173242 BPBio1_000369 Nc1nc2cc(Cl)ccc2o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A18 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 3068976 BPBio1_000370 Clc1ccc(CCC(Cn2ccnc2)Sc3c(Cl)cccc3Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A19 compound treatment 0.174 0.21939 0.3246 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 0.2543 0.7582 1516 BPBio1_000371 Nc1c2CCCCc2nc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A20 compound treatment -0.536 -0.49061 -0.7259 -0.176 -0.083896 -0.1204 -0.071 -0.034555 -0.0689 -0.5284 -0.715 26 BPBio1_000372 CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A21 compound treatment -0.1 -0.054614 -0.0808 0.059 0.1511 0.2169 -0.062 -0.025555 -0.051 0.0492 0.2074 3487402 BPBio1_000373 CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A22 compound treatment 1.522 1.5674 1.8577 0.947 1.0391 1.4916 0.75 0.78645 1.5681 2.8391 0.9954 3616687 BPBio1_000374 C[C@H]1O[C@@H](O[C@@H]/2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(=O)O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=C\C=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A23 mock treatment -0.217 -0.17161 -0.2539 0.278 0.3701 0.5313 -0.125 -0.088555 -0.1766 0.0582 0.0947 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 A24 mock treatment 0.12 0.16539 0.2447 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 0.1676 0.6528 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B01 compound treatment 0.667 0.71239 1.054 1.263 1.3551 1.7281 1.278 1.3144 2.3137 2.9421 0.957 1001998 BPBio1_000375 Nc1ccc(CCN2CCN(CC2)c3cccc(c3)C(F)(F)F)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B02 compound treatment 0.1 0.14539 0.2151 0.389 0.4811 0.6906 0.267 0.30345 0.605 0.8722 0.9249 907126 BPBio1_000376 NC/C=C\C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B03 compound treatment -0.143 -0.097614 -0.1444 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 -0.0629 -0.3791 429 BPBio1_000377 NCCc1c[nH]c2ccc(O)cc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B04 compound treatment -0.1 -0.054614 -0.0808 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0716 0.4186 3189566 BPBio1_000378 COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7cccc(Oc(c1O)c32)c7)N(C)CCc6cc5OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B05 compound treatment 0.095 0.14039 0.2077 0.278 0.3701 0.5313 0.162 0.19845 0.3957 0.6551 0.9436 1000242 BPBio1_000379 CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B06 compound treatment -0.222 -0.17661 -0.2613 0.125 0.2171 0.3116 0.125 0.16145 0.3219 0.2149 0.4143 907285 BPBio1_000380 CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B07 compound treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1998 0.967 3189438 BPBio1_000381 Cc1n[nH]c(=O)[nH]c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B08 compound treatment 0.119 0.16439 0.2432 -0.05 0.042104 0.0604 -0.05 -0.013555 -0.027 0.1597 0.6336 961 BPBio1_000382 COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B09 compound treatment -0.1 -0.054614 -0.0808 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.118 0.4944 1077918 BPBio1_000383 Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B10 compound treatment -0.375 -0.32961 -0.4877 -1.0 -0.9079 -1.3032 -0.235 -0.19855 -0.3959 -1.2626 -0.8727 3616747 BPBio1_000384 CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B11 compound treatment 0.136 0.18139 0.2684 -0.053 0.039104 0.0561 0.0 0.036445 0.0727 0.2293 0.8084 3173761 BPBio1_000385 N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B12 compound treatment 0.071 0.11639 0.1722 0.0 0.092104 0.1322 0.105 0.14145 0.282 0.3386 0.9513 1000124 BPBio1_000386 CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B13 compound treatment 0.905 0.95039 1.4061 1.15 1.2421 1.6636 0.842 0.87845 1.7515 2.7835 0.9959 3189439 BPBio1_000387 CC(C)CCCCC(=O)N[C@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CCN)C(=O)N[C@@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)C(C)C)[C@@H](C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B14 compound treatment 0.35 0.39539 0.585 0.167 0.2591 0.3719 0.267 0.30345 0.605 0.9018 0.9801 976 BPBio1_000388 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B15 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 0.004 0.0163 3587 BPBio1_000389 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B16 compound treatment 0.1 0.14539 0.2151 0.125 0.2171 0.3116 0.143 0.17945 0.3578 0.5107 0.9803 3189567 BPBio1_000390 CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)C5[C@]4(OC(=O)C)[C@@H](O)[C@H]6OC)[C@H](C[C@H]2O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B17 compound treatment -0.05 -0.0046137 -0.0068 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1143 0.7572 3616733 BPBio1_000391 CN(C)CC/C=C/1\c2ccccc2CSc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B18 compound treatment 0.944 0.98939 1.4639 0.125 0.2171 0.3116 0.267 0.30345 0.605 1.3744 0.8514 3141 BPBio1_000392 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)/C=C/c6cc(OC)c(OC)c(OC)c6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B19 compound treatment 0.5 0.54539 0.8069 0.059 0.1511 0.2169 0.2 0.23645 0.4714 0.8633 0.8998 3616734 BPBio1_000393 CC(C)(O/N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccccc3)/c4csc(N)n4)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B20 compound treatment 0.0 0.045386 0.0672 0.048 0.1401 0.2011 0.053 0.089445 0.1783 0.2579 0.9307 3068781 BPBio1_000394 CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B21 compound treatment 0.0 0.045386 0.0672 -0.111 -0.018896 -0.0271 -0.067 -0.030555 -0.0609 -0.0121 -0.1275 3060173 BPBio1_000395 NC(=N)NCc1cccc(I)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B22 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.125 -0.088555 -0.1766 0.0132 0.0571 2081037 BPBio1_000396 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B23 mock treatment 0.048 0.093386 0.1382 -0.053 0.039104 0.0561 -0.125 -0.088555 -0.1766 0.0102 0.0443 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 B24 mock treatment -0.036 0.0093863 0.0139 0.15 0.2421 0.3475 -0.053 -0.016555 -0.033 0.1896 0.5427 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C01 compound treatment -0.25 -0.20461 -0.3027 -0.105 -0.012896 -0.0185 0.105 0.14145 0.282 -0.0226 -0.0547 1444554 BPBio1_000397 C(N1CCN(CC1)c2nc3ccccc3s2)c4ccc5OCOc5c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C02 compound treatment 0.273 0.31839 0.4711 1.0 1.0921 1.5677 0.063 0.099445 0.1983 1.2915 0.7833 417 BPBio1_000398 CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C03 compound treatment 0.348 0.39339 0.582 0.353 0.4451 0.6389 0.125 0.16145 0.3219 0.8908 0.9658 907527 BPBio1_000399 C(C#CCN1CCCC1)N2CCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C04 compound treatment 0.048 0.093386 0.1382 0.25 0.3421 0.4911 0.214 0.25045 0.4994 0.6516 0.9128 3189308 BPBio1_000400 C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C05 compound treatment 22.476 22.521 3.1971 8.333 8.4251 2.7945 5.2 5.2364 3.5585 5.5138 0.9952 1486 BPBio1_000401 CC(C)NCC(O)COc1ccc(NC(=O)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C06 compound treatment 0.714 0.75939 1.1236 0.25 0.3421 0.4911 -0.067 -0.030555 -0.0609 0.897 0.7307 336 BPBio1_000402 COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C07 compound treatment -0.143 -0.097614 -0.1444 -0.4 -0.3079 -0.442 0.0 0.036445 0.0727 -0.2966 -0.6302 1142 BPBio1_000403 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C08 compound treatment 0.0 0.045386 0.0672 0.188 0.2801 0.4021 0.2 0.23645 0.4714 0.5431 0.8714 1023517 BPBio1_000404 NC(=O)Nc1ccc(cc1)[As](=O)(O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C09 compound treatment 0.435 0.48039 0.7108 -0.222 -0.1299 -0.1865 0.125 0.16145 0.3219 0.4886 0.609 1192 BPBio1_000405 Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C10 compound treatment 0.227 0.27239 0.403 0.235 0.3271 0.4695 0.438 0.47445 0.946 1.0499 0.9288 360 BPBio1_000406 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C11 compound treatment 0.083 0.12839 0.19 0.136 0.2281 0.3274 -0.056 -0.019555 -0.039 0.2762 0.7258 3068881 BPBio1_000407 CCCOc1ccccc1c2nc(=O)c3[nH]nnc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C12 compound treatment -0.207 -0.16161 -0.2391 0.0 0.092104 0.1322 -0.056 -0.019555 -0.039 -0.0842 -0.3052 2060483 BPBio1_000408 CC(=O)N[C@@H](CC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C13 compound treatment 0.0 0.045386 0.0672 -0.105 -0.012896 -0.0185 -0.158 -0.12155 -0.2424 -0.1118 -0.4435 1471 BPBio1_000409 CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C14 compound treatment 0.087 0.13239 0.1959 -0.2 -0.1079 -0.1549 -0.125 -0.088555 -0.1766 -0.0783 -0.2559 3189309 BPBio1_000410 CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C15 compound treatment -0.087 -0.041614 -0.0616 0.118 0.2101 0.3016 0.467 0.50345 1.0038 0.7181 0.684 2431 BPBio1_000411 CCN(CC)CCNC(=O)c1ccc(N)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C16 compound treatment 0.238 0.28339 0.4193 -0.123 -0.030896 -0.0443 -0.214 -0.17755 -0.354 0.0121 0.0219 1960 BPBio1_000412 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C17 compound treatment 0.286 0.33139 0.4903 0.188 0.2801 0.4021 -0.071 -0.034555 -0.0689 0.4754 0.7454 3189186 BPBio1_000413 CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C18 compound treatment 0.286 0.33139 0.4903 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.5545 0.9091 951 BPBio1_000414 OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C19 compound treatment 0.13 0.17539 0.2595 -0.556 -0.4639 -0.6659 0.0 0.036445 0.0727 -0.1927 -0.2682 3368 BPBio1_000415 NC(=N)NC(=O)Cc1c(Cl)cccc1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C20 compound treatment 0.45 0.49539 0.733 0.067 0.1591 0.2284 0.0 0.036445 0.0727 0.597 0.7742 982 BPBio1_000416 CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C21 compound treatment -0.136 -0.090614 -0.1341 0.118 0.2101 0.3016 0.188 0.22445 0.4475 0.3551 0.6386 1001939 BPBio1_000417 OCCN1CCN(CC/C=C\2/c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C22 compound treatment -1.25 -1.2046 -1.7823 -1.118 -1.0259 -1.4726 -0.733 -0.69655 -1.3889 -2.6811 -0.9941 3557442 BPBio1_000418 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C23 mock treatment -0.25 -0.20461 -0.3027 -0.083 0.0091041 0.0131 0.1 0.13645 0.2721 -0.0102 -0.025 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 C24 mock treatment -0.034 0.011386 0.0168 -0.05 0.042104 0.0604 0.0 0.036445 0.0727 0.0866 0.9018 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D01 compound treatment -0.12 -0.074614 -0.1104 0.0 0.092104 0.1322 0.111 0.14745 0.294 0.1823 0.5351 1181 BPBio1_000419 Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D02 compound treatment 0.68 0.72539 1.0732 0.125 0.2171 0.3116 0.2 0.23645 0.4714 1.0718 0.8836 864 BPBio1_000420 Oc1noc2CNCCc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D03 compound treatment -0.13 -0.084614 -0.1252 -0.125 -0.032896 -0.0472 -0.071 -0.034555 -0.0689 -0.1393 -0.9257 2120971 BPBio1_000421 CN1CCCC(CC2c3ccccc3Sc4ccccc24)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D04 compound treatment 0.917 0.96239 1.4239 5.176 5.2681 2.5869 5.067 5.1034 3.5403 4.3596 0.9457 1218 BPBio1_000422 CCCCNc1ccc(cc1)C(=O)OCCN(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D05 compound treatment 0.091 0.13639 0.2018 0.235 0.3271 0.4695 0.143 0.17945 0.3578 0.5942 0.9524 3172716 BPBio1_000423 NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D06 compound treatment 0.364 0.40939 0.6057 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.5202 0.801 1000293 BPBio1_000424 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5ccco5)C(=O)CCl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D07 compound treatment 0.174 0.21939 0.3246 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.3521 0.8919 1782 BPBio1_000425 COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D08 compound treatment 1.111 1.1564 1.6246 0.65 0.7421 1.0653 0.563 0.59945 1.1952 2.243 0.9834 3198963 BPBio1_000426 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]61CC[C@H](C)CN6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D09 compound treatment 0.643 0.68839 1.0185 0.278 0.3701 0.5313 -0.059 -0.022555 -0.045 0.8688 0.7557 912 BPBio1_000427 CCCc1cc(=O)[nH]c(=S)[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D10 compound treatment -0.308 -0.26261 -0.3886 0.526 0.6181 0.8873 0.167 0.20345 0.4056 0.5221 0.4972 964 BPBio1_000428 CN(C)N=Nc1[nH]cnc1C(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D11 compound treatment 0.714 0.75939 1.1236 0.45 0.5421 0.7782 0.579 0.61545 1.2271 1.8064 0.9835 3616735 BPBio1_000429 CC(C)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c5ccc(Cl)cc5Cl)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D12 compound treatment -0.118 -0.072614 -0.1074 0.211 0.3031 0.4351 0.05 0.086445 0.1724 0.2887 0.6012 3616748 BPBio1_000430 CC(C)[N+]1(C)[C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D13 compound treatment 0.091 0.13639 0.2018 -0.053 0.039104 0.0561 -0.278 -0.24155 -0.4816 -0.1292 -0.2459 3487464 BPBio1_000431 CC(C(=O)O)c1ccc(s1)C(=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D14 compound treatment 0.36 0.40539 0.5998 0.235 0.3271 0.4695 0.267 0.30345 0.605 0.9667 0.9938 1092107 BPBio1_000432 CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D15 compound treatment 0.087 0.13239 0.1959 0.0 0.092104 0.1322 -0.071 -0.034555 -0.0689 0.1496 0.6079 3616736 BPBio1_000433 CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC1=O)c7ccc(O)c(c7)-c8c(O)cc(O)cc8[C@H](NC6=O)C(=O)O)c3O[C@@H]9OC(CO)[C@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D16 compound treatment 0.583 0.62839 0.9297 0.438 0.5301 0.7609 0.4 0.43645 0.8702 1.4785 0.9967 1000115 BPBio1_000434 COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D17 compound treatment -0.125 -0.079614 -0.1178 0.05 0.1421 0.204 -0.071 -0.034555 -0.0689 0.01 0.0407 1263 BPBio1_000435 C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D18 compound treatment 0.167 0.21239 0.3142 0.263 0.3551 0.5097 0.333 0.36945 0.7366 0.901 0.9491 450 BPBio1_000436 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D19 compound treatment 0.261 0.30639 0.4533 0.222 0.3141 0.4509 -0.118 -0.081555 -0.1626 0.4282 0.649 1489 BPBio1_000437 CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D20 compound treatment 0.214 0.25939 0.3838 0.294 0.3861 0.5542 0.118 0.15445 0.3079 0.7194 0.9706 1084508 BPBio1_000438 COc1ccc2cc3-c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D21 compound treatment 0.194 0.23939 0.3542 0.0 0.092104 0.1322 -0.059 -0.022555 -0.045 0.2549 0.6694 1113307 BPBio1_000439 CCN(CC)C(=O)c1ccc(O)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D22 compound treatment 0.462 0.50739 0.7507 0.0 0.092104 0.1322 0.118 0.15445 0.3079 0.6875 0.8363 3616749 BPBio1_000440 COc1cc2CC[C@H](N)c3cc(=O)c(O)ccc3-c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D23 mock treatment 0.138 0.18339 0.2713 0.1 0.1921 0.2758 0.333 0.36945 0.7366 0.7412 0.8908 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 D24 mock treatment -0.333 -0.28761 -0.4255 0.105 0.1971 0.2829 0.0 0.036445 0.0727 -0.0404 -0.0782 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E01 compound treatment 0.211 0.25639 0.3793 0.15 0.2421 0.3475 -0.062 -0.025555 -0.051 0.3902 0.7548 3561656 BPBio1_000441 CCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E02 compound treatment 0.105 0.15039 0.2225 0.056 0.1481 0.2126 0.067 0.10345 0.2063 0.3703 0.9995 991 BPBio1_000442 CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E03 compound treatment 0.0 0.045386 0.0672 0.176 0.2681 0.3849 -0.062 -0.025555 -0.051 0.2315 0.5877 1188 BPBio1_000443 NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E04 compound treatment 0.9 0.94539 1.3987 0.438 0.5301 0.7609 0.267 0.30345 0.605 1.5962 0.9371 3616694 BPBio1_000444 CCCCCCCCN[C@H](C)[C@@H](O)c1ccc(SC(C)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E05 compound treatment 0.068 0.11339 0.1678 -0.067 0.025104 0.036 0.133 0.16945 0.3379 0.3127 0.8253 1510 BPBio1_000445 CN(C)CCN(Cc1cccs1)c2ccccn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E06 compound treatment 0.158 0.20339 0.3009 0.313 0.4051 0.5815 0.067 0.10345 0.2063 0.6286 0.9156 3069011 BPBio1_000446 NCCC(=O)NCCc1c[nH]cn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E07 compound treatment -0.053 -0.0076137 -0.0113 0.188 0.2801 0.4021 0.067 0.10345 0.2063 0.3447 0.7626 844 BPBio1_000447 CNCCCN1c2ccccc2CCc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E08 compound treatment 0.538 0.58339 0.8632 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.7144 0.7789 1409 BPBio1_000448 CCCC(C)(COC(=O)N)COC(=O)NC(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E09 compound treatment -0.1 -0.054614 -0.0808 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 -0.0815 -0.3297 2203 BPBio1_000449 CN(CCCOc1ccc(Cl)cc1Cl)CC#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E10 compound treatment 0.286 0.33139 0.4903 0.222 0.3141 0.4509 0.067 0.10345 0.2063 0.6625 0.9501 3189311 BPBio1_000450 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E11 compound treatment 0.15 0.19539 0.2891 0.0 0.092104 0.1322 0.188 0.22445 0.4475 0.5016 0.9138 1390 BPBio1_000451 CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E12 compound treatment 10.615 10.66 2.9598 4.444 4.5361 2.5108 3.474 3.5104 3.2516 5.0358 0.9946 2117409 BPBio1_000452 COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)S(=O)(=O)O)S(=O)(=O)O)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E13 compound treatment -0.167 -0.12161 -0.1799 -0.1 -0.0078959 -0.0113 0.059 0.095445 0.1903 -6.0E-4 -0.0021 1000329 BPBio1_000453 CNCCC[C@]1(CC[C@H]2c3ccccc31)c4ccccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E14 compound treatment 0.0 0.045386 0.0672 0.118 0.2101 0.3016 0.25 0.28645 0.5711 0.5426 0.8357 907205 BPBio1_000454 COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E15 compound treatment 0.053 0.098386 0.1456 0.125 0.2171 0.3116 0.133 0.16945 0.3379 0.459 0.9521 3189187 BPBio1_000455 Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E16 compound treatment 0.0 0.045386 0.0672 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 0.1057 0.9787 3173763 BPBio1_000456 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E17 compound treatment -0.027 0.018386 0.0272 0.063 0.1551 0.2226 0.133 0.16945 0.3379 0.3393 0.8367 801 BPBio1_000457 CN(C)CC/C=C/1\c2ccccc2Sc3ccc(Cl)cc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E18 compound treatment -0.05 -0.0046137 -0.0068 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.1915 0.7812 3180147 BPBio1_000458 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E19 compound treatment 0.0 0.045386 0.0672 0.125 0.2171 0.3116 0.067 0.10345 0.2063 0.3378 0.8896 1000292 BPBio1_000459 C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E20 compound treatment -1.174 -1.1286 -1.6698 -0.353 -0.2609 -0.3745 -0.071 -0.034555 -0.0689 -1.2201 -0.7124 2838 BPBio1_000460 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E21 compound treatment 0.3 0.34539 0.511 0.278 0.3701 0.5313 0.4 0.43645 0.8702 1.1042 0.9682 417 BPBio1_000461 CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E22 compound treatment 0.1 0.14539 0.2151 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2425 0.9229 3616697 BPBio1_000462 CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c3cc(Cl)c(N)cc3OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E23 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 E24 mock treatment 2.24 2.2854 2.1341 1.444 1.5361 1.8201 0.737 0.77345 1.5422 3.1733 0.9914 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F01 compound treatment -0.526 -0.48061 -0.7111 0.7 0.7921 1.137 0.722 0.75845 1.5123 1.119 0.5536 920 BPBio1_000463 CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F02 compound treatment 0.1 0.14539 0.2151 0.111 0.2031 0.2915 0.133 0.16945 0.3379 0.4876 0.9842 907532 BPBio1_000464 CP(=O)(O)C1=CCNCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F03 compound treatment 0.048 0.093386 0.1382 -0.059 0.033104 0.0475 -0.133 -0.096555 -0.1925 -0.0039 -0.0163 1002022 BPBio1_000465 NC(CCC(=O)O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F04 compound treatment 0.1 0.14539 0.2151 0.063 0.1551 0.2226 0.143 0.17945 0.3578 0.4593 0.9708 3180327 BPBio1_000466 COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5cc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F05 compound treatment 6.0 6.0454 2.7166 3.8 3.8921 2.4278 3.375 3.4114 3.2278 4.8337 0.993 3616738 BPBio1_000467 OC(CCN1CCCCC1)(C2C[C@H]3C[C@@H]2C=C3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F06 compound treatment -0.1 -0.054614 -0.0808 -0.25 -0.1579 -0.2267 0.0 0.036445 0.0727 -0.1356 -0.5393 1054667 BPBio1_000468 CN1C(CC(O)c2ccccc2)CCCC1CC(O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F07 compound treatment -0.095 -0.049614 -0.0734 -0.118 -0.025896 -0.0372 -0.067 -0.030555 -0.0609 -0.099 -0.9671 3487465 BPBio1_000469 OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F08 compound treatment 0.833 0.87839 1.2996 0.095 0.1871 0.2686 0.125 0.16145 0.3219 1.0913 0.7991 959 BPBio1_000470 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F09 compound treatment 0.05 0.095386 0.1411 -0.111 -0.018896 -0.0271 0.133 0.16945 0.3379 0.2609 0.7106 3189442 BPBio1_000471 CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F10 compound treatment 0.429 0.47439 0.7019 0.667 0.7591 1.0897 0.6 0.63645 1.269 1.767 0.9741 3000363 BPBio1_000472 COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F11 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.118 -0.081555 -0.1626 0.0212 0.0964 1252 BPBio1_000473 CC(C)NCC(O)c1cc(O)cc(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F12 compound treatment 0.071 0.11639 0.1722 0.048 0.1401 0.2011 -0.053 -0.016555 -0.033 0.1965 0.7364 3061052 BPBio1_000474 CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F13 compound treatment 0.143 0.18839 0.2787 0.65 0.7421 1.0653 0.176 0.21245 0.4236 1.0205 0.865 3616739 BPBio1_000475 CN[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](OC3OC(=CCC3N)CN)[C@@H]2O)OC[C@@]1(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F14 compound treatment 0.158 0.20339 0.3009 0.222 0.3141 0.4509 0.067 0.10345 0.2063 0.5531 0.9537 909 BPBio1_000476 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F15 compound treatment -0.571 -0.52561 -0.7777 -0.333 -0.2409 -0.3458 -0.133 -0.096555 -0.1925 -0.7598 -0.8707 353 BPBio1_000477 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F16 compound treatment 0.4 0.44539 0.659 0.25 0.3421 0.4911 0.214 0.25045 0.4994 0.9523 0.9903 3189572 BPBio1_000478 CN1Cc2c3OCOc3ccc2[C@H]4[C@@H](O)Cc5cc6OCOc6cc5[C@H]41 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F17 compound treatment -0.182 -0.13661 -0.2021 -0.105 -0.012896 -0.0185 0.0 0.036445 0.0727 -0.0854 -0.3963 2269 BPBio1_000479 Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F18 compound treatment -0.187 -0.14161 -0.2095 -0.059 0.033104 0.0475 0.067 0.10345 0.2063 0.0256 0.0858 1202 BPBio1_000480 COc1ccc2CN(C)CC[C@]34C=C[C@H](O)C[C@@H]4Oc1c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F19 compound treatment -0.476 -0.43061 -0.6371 -0.056 0.036104 0.0518 -0.067 -0.030555 -0.0609 -0.3731 -0.581 2922 BPBio1_000481 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F20 compound treatment 0.111 0.15639 0.2314 0.15 0.2421 0.3475 0.167 0.20345 0.4056 0.5684 0.9765 1220 BPBio1_000482 CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F21 compound treatment -0.143 -0.097614 -0.1444 -0.056 0.036104 0.0518 0.133 0.16945 0.3379 0.1416 0.3816 1000807 BPBio1_000483 CN1CCN(CC1)C(c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F22 compound treatment 0.773 0.81839 1.2108 0.45 0.5421 0.7782 0.533 0.56945 1.1354 1.8039 0.984 3173993 BPBio1_000484 O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F23 mock treatment -0.091 -0.045614 -0.0675 -0.048 0.044104 0.0633 -0.059 -0.022555 -0.045 -0.0284 -0.2758 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 F24 mock treatment 0.103 0.14839 0.2195 0.045 0.1371 0.1968 0.167 0.20345 0.4056 0.4746 0.9464 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G01 compound treatment 0.0 0.045386 0.0672 0.158 0.2501 0.359 0.211 0.24745 0.4934 0.5309 0.8649 3561657 BPBio1_000485 COc1cc(N)c(Cl)cc1C(=O)CCC2CCN(CCNS(=O)(=O)C)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G02 compound treatment 0.136 0.18139 0.2684 0.167 0.2591 0.3719 0.267 0.30345 0.605 0.719 0.947 3314 BPBio1_000486 CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G03 compound treatment 0.227 0.27239 0.403 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 0.2532 0.6157 1332 BPBio1_000487 NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G04 compound treatment 0.286 0.33139 0.4903 -0.124 -0.031896 -0.0458 0.071 0.10745 0.2142 0.3803 0.7082 1055132 BPBio1_000488 COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)cc4cc3c2cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G05 compound treatment 0.0 0.045386 0.0672 0.125 0.2171 0.3116 -0.067 -0.030555 -0.0609 0.1835 0.5654 3480458 BPBio1_000489 CC(CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G06 compound treatment 0.0 0.045386 0.0672 0.125 0.2171 0.3116 0.0 0.036445 0.0727 0.2607 0.7972 3054850 BPBio1_000490 C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@@H]1C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G07 compound treatment 1.043 1.0884 1.5778 -0.143 -0.050896 -0.0731 0.467 0.50345 1.0038 1.4483 0.7739 1048 BPBio1_000491 CCn1cc(C(=O)O)c(=O)c2cc(F)c(nc12)N3CCNCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G08 compound treatment -0.348 -0.30261 -0.4477 -0.067 0.025104 0.036 0.0 0.036445 0.0727 -0.1957 -0.4302 3189313 BPBio1_000492 C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@H]2N=C1/C(=C/3\N=C(/C=C/4\N=C(/C(=C\5/[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@@]2(C)N5[Co+]C#N)/C)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)/C)OP(=O)(O)O[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G09 compound treatment 0.083 0.12839 0.19 0.353 0.4451 0.6389 0.063 0.099445 0.1983 0.593 0.8528 3616658 BPBio1_000493 C[C@H]1CCC[C@@H](C)N1NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G10 compound treatment 0.2 0.24539 0.3631 0.056 0.1481 0.2126 0.118 0.15445 0.3079 0.5102 0.9785 1037 BPBio1_000494 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G11 compound treatment 0.806 0.85139 1.2597 0.917 1.0091 1.4485 0.421 0.45745 0.9121 2.0902 0.9835 1105 BPBio1_000495 CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G12 compound treatment 0.724 0.76939 1.1383 0.1 0.1921 0.2758 0.389 0.42545 0.8483 1.3062 0.9032 3069049 BPBio1_000496 CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G13 compound treatment 0.375 0.42039 0.622 -0.158 -0.065896 -0.0946 0.263 0.29945 0.5971 0.6492 0.7485 3068883 BPBio1_000497 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G14 compound treatment -0.1 -0.054614 -0.0808 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.2175 0.5439 3189314 BPBio1_000498 C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]2(O)CC[C@@H]1C5=CC(=O)OC5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G15 compound treatment -0.296 -0.25061 -0.3708 -0.2 -0.1079 -0.1549 -0.278 -0.24155 -0.4816 -0.5816 -0.9272 3189189 BPBio1_000499 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G16 compound treatment 0.095 0.14039 0.2077 -0.118 -0.025896 -0.0372 -0.143 -0.10655 -0.2125 -0.0242 -0.0808 3189315 BPBio1_000500 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G17 compound treatment 0.091 0.13639 0.2018 0.063 0.1551 0.2226 -0.067 -0.030555 -0.0609 0.2099 0.6845 1000342 BPBio1_000501 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G18 compound treatment 0.0 0.045386 0.0672 0.188 0.2801 0.4021 -0.133 -0.096555 -0.1925 0.1598 0.3544 1000279 BPBio1_000502 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G19 compound treatment 0.043 0.088386 0.1308 -0.045 0.047104 0.0676 0.0 0.036445 0.0727 0.1565 0.9532 1000343 BPBio1_000503 COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G20 compound treatment -0.722 -0.67661 -1.0011 -0.462 -0.3699 -0.531 -0.615 -0.57855 -1.1536 -1.5506 -0.9589 3069053 BPBio1_000504 CCOC(=O)n1ccn(C)c1=S 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G21 compound treatment 0.458 0.50339 0.7448 0.375 0.4671 0.6705 0.125 0.16145 0.3219 1.003 0.9529 764 BPBio1_000505 Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)n3c(=O)[nH]c4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G22 compound treatment 0.417 0.46239 0.6841 0.278 0.3701 0.5313 0.0 0.036445 0.0727 0.7437 0.8555 1001924 BPBio1_000506 C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G23 mock treatment 0.0 0.045386 0.0672 0.045 0.1371 0.1968 0.118 0.15445 0.3079 0.3302 0.8886 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 G24 mock treatment -0.286 -0.24061 -0.356 -0.105 -0.012896 -0.0185 -0.111 -0.074555 -0.1487 -0.3021 -0.782 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H01 compound treatment -0.048 -0.0026137 -0.0039 0.158 0.2501 0.359 0.118 0.15445 0.3079 0.3828 0.8094 907371 BPBio1_000507 CN1C2CCC1CC(C2)NC(=O)c3nn(C)c4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H02 compound treatment -0.348 -0.30261 -0.4477 -0.118 -0.025896 -0.0372 -0.067 -0.030555 -0.0609 -0.3151 -0.6951 3560375 BPBio1_000508 CCOC(OCC)P(=O)(O)CCCN 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H03 compound treatment -0.273 -0.22761 -0.3368 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 -0.1797 -0.5169 1095093 BPBio1_000509 CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H04 compound treatment 0.708 0.75339 1.1147 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 0.7105 0.6355 1000946 BPBio1_000510 COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H05 compound treatment 0.143 0.18839 0.2787 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.2078 0.6647 2141046 BPBio1_000511 CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H06 compound treatment 1.038 1.0834 1.5742 0.864 0.9561 1.3724 0.75 0.78645 1.5681 2.6066 0.9981 3054974 BPBio1_000512 COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H07 compound treatment -0.261 -0.21561 -0.319 0.167 0.2591 0.3719 0.059 0.095445 0.1903 0.1404 0.2671 3068692 BPBio1_000513 CNCCC=C1c2ccccc2C=Cc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H08 compound treatment 0.038 0.083386 0.1234 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1895 0.9724 4895 BPBio1_000514 C[n+]1cccc(c1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H09 compound treatment 0.133 0.17839 0.2639 0.0 0.092104 0.1322 0.059 0.095445 0.1903 0.3386 0.964 889 BPBio1_000515 NC(=O)c1cnccn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H10 compound treatment 0.483 0.52839 0.7818 0.0 0.092104 0.1322 0.176 0.21245 0.4236 0.7723 0.8591 915 BPBio1_000516 OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H11 compound treatment 0.0 0.045386 0.0672 -0.15 -0.057896 -0.0831 -0.053 -0.016555 -0.033 -0.0283 -0.2528 2900 BPBio1_000517 CN1C(=O)OC(C)(C)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H12 compound treatment 1.375 1.4204 1.7828 1.263 1.3551 1.7281 3.0 3.0364 3.128 3.833 0.9598 3616751 BPBio1_000518 CN1CC[C@]23[C@@H]4Nc5ccccc5[C@]3(CCN4C)[C@@H]1Nc6ccccc62 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H13 compound treatment 0.0 0.045386 0.0672 0.222 0.3141 0.4509 -0.059 -0.022555 -0.045 0.2731 0.5962 1607 BPBio1_000519 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H14 compound treatment 0.2 0.24539 0.3631 0.118 0.2101 0.3016 0.067 0.10345 0.2063 0.5028 0.9762 3616752 BPBio1_000520 COc1ccc(cc1OC)C(=O)OC2C[C@H]3CC[C@H](C2)N3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H15 compound treatment 0.727 0.77239 1.1428 0.5 0.5921 0.8499 0.133 0.16945 0.3379 1.3456 0.9193 3616740 BPBio1_000521 C[C@H]1O[C@@H](OC/2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)/C=C/C=C/CC\C=C\C=C\C=C\C=C2)C(=O)O)[C@@H](O)[C@@H](N)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H16 compound treatment 0.0 0.045386 0.0672 0.167 0.2591 0.3719 0.071 0.10745 0.2142 0.3772 0.8682 2060325 BPBio1_000522 COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c34)-c2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H17 compound treatment 0.233 0.27839 0.4119 0.0 0.092104 0.1322 -0.059 -0.022555 -0.045 0.2882 0.6626 3060147 BPBio1_000523 CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H18 compound treatment 1.148 1.1934 1.6489 0.524 0.6161 0.8844 0.095 0.13145 0.2621 1.6139 0.8542 1076 BPBio1_000524 Cc1cccc(C)c1NC2=NCCCS2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H19 compound treatment 0.154 0.19939 0.295 0.474 0.5661 0.8126 -0.111 -0.074555 -0.1487 0.5537 0.6312 3068724 BPBio1_000525 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H20 compound treatment 0.115 0.16039 0.2373 0.238 0.3301 0.4739 0.368 0.40445 0.8064 0.8762 0.908 3179848 BPBio1_000526 C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H21 compound treatment 0.71 0.75539 1.1176 0.278 0.3701 0.5313 0.278 0.31445 0.627 1.314 0.9472 1448 BPBio1_000527 OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H22 compound treatment 0.069 0.11439 0.1692 0.0 0.092104 0.1322 -0.059 -0.022555 -0.045 0.1481 0.6749 1001889 BPBio1_000528 COc1cc-2c(C[C@@H]3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H23 mock treatment -0.226 -0.18061 -0.2672 0.182 0.2741 0.3935 -0.053 -0.016555 -0.033 0.0538 0.1129 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 H24 mock treatment -0.121 -0.075614 -0.1119 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0537 0.2859 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I01 compound treatment 0.444 0.48939 0.7241 0.316 0.4081 0.5858 0.235 0.27145 0.5412 1.0687 0.9921 3614608 BPBio1_000529 COc1cc(N)c(Cl)cc1C(=O)OCCCN2CCCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I02 compound treatment 0.389 0.43439 0.6427 0.706 0.7981 1.1456 0.563 0.59945 1.1952 1.7226 0.9699 52159 BPBio1_000530 COc1ccc2[nH]cc(CCN)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I03 compound treatment -0.263 -0.21761 -0.322 0.125 0.2171 0.3116 0.2 0.23645 0.4714 0.2662 0.4093 3189191 BPBio1_000531 CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I04 compound treatment 0.158 0.20339 0.3009 0.133 0.2251 0.3231 0.067 0.10345 0.2063 0.4794 0.9836 386 BPBio1_000532 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I05 compound treatment -0.091 -0.045614 -0.0675 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.0022 0.0137 3068885 BPBio1_000533 C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I06 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.071 -0.034555 -0.0689 0.0753 0.4607 2078 BPBio1_000534 CCCCc1ccc(nc1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I07 compound treatment -0.182 -0.13661 -0.2021 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 -0.1244 -0.5751 1352 BPBio1_000535 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I08 compound treatment 0.364 0.40939 0.6057 0.071 0.1631 0.2341 0.133 0.16945 0.3379 0.6799 0.9289 907497 BPBio1_000536 COc1ccc(cc1)c2ccc(N)[n+](CCCC(=O)O)n2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I09 compound treatment 0.077 0.12239 0.1811 0.353 0.4451 0.6389 0.2 0.23645 0.4714 0.7456 0.9155 3177235 BPBio1_000537 CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]3[C@H]1Cc4cn(C)c5cccc3c45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I10 compound treatment -0.05 -0.0046137 -0.0068 -0.056 0.036104 0.0518 0.067 0.10345 0.2063 0.1451 0.6818 3616701 BPBio1_000538 C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)[C@@]46[C@@H](O)C(=O)O[C@H]6O[C@@]3(C(=O)O5)[C@@]12O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I11 compound treatment 0.05 0.095386 0.1411 -0.211 -0.1189 -0.1707 -0.059 -0.022555 -0.045 -0.043 -0.1904 3189192 BPBio1_000539 CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I12 compound treatment 0.64 0.68539 1.0141 0.222 0.3141 0.4509 -0.25 -0.21355 -0.4258 0.5999 0.5047 716 BPBio1_000540 CN(C)CCC=C1c2ccccc2C=Cc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I13 compound treatment 0.316 0.36139 0.5347 1.368 1.4601 1.783 1.278 1.3144 2.3137 2.674 0.9005 1000229 BPBio1_000541 Nc1c(Br)cc(Br)cc1CN[C@H]2CC[C@H](O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I14 compound treatment -0.105 -0.059614 -0.0882 -0.056 0.036104 0.0518 -0.062 -0.025555 -0.051 -0.0504 -0.4412 1300555 BPBio1_000542 CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I15 compound treatment -0.15 -0.10461 -0.1548 -0.235 -0.1429 -0.2051 -0.187 -0.15055 -0.3002 -0.3811 -0.9644 705 BPBio1_000543 CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I16 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.3102 0.8406 2080102 BPBio1_000544 C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I17 compound treatment -0.6 -0.55461 -0.8206 -0.294 -0.2019 -0.2898 -0.133 -0.096555 -0.1925 -0.7522 -0.844 1000048 BPBio1_000545 CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I18 compound treatment 0.105 0.15039 0.2225 0.056 0.1481 0.2126 0.143 0.17945 0.3578 0.4578 0.97 1190 BPBio1_000546 Nc1c2C(O)CCCc2nc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I19 compound treatment 0.2 0.24539 0.3631 -0.118 -0.025896 -0.0372 0.063 0.099445 0.1983 0.3026 0.7286 1504 BPBio1_000547 O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I20 compound treatment 0.182 0.22739 0.3364 0.071 0.1631 0.2341 0.0 0.036445 0.0727 0.3714 0.8921 992 BPBio1_000548 CC[C@H]1[C@@H](Cc2cncn2C)COC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I21 compound treatment -0.269 -0.22361 -0.3308 -0.059 0.033104 0.0475 -0.267 -0.23055 -0.4597 -0.429 -0.7548 2873 BPBio1_000549 CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I22 compound treatment -0.095 -0.049614 -0.0734 0.059 0.1511 0.2169 -0.067 -0.030555 -0.0609 0.0477 0.2012 1265 BPBio1_000550 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(Cl)cccc4Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I23 mock treatment -0.19 -0.14461 -0.214 0.0 0.092104 0.1322 0.059 0.095445 0.1903 0.0627 0.1987 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 I24 mock treatment 0.0 0.045386 0.0672 0.211 0.3031 0.4351 -0.143 -0.10655 -0.2125 0.1673 0.3423 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J01 compound treatment -0.048 -0.0026137 -0.0039 -0.05 0.042104 0.0604 0.235 0.27145 0.5412 0.3451 0.6337 3177404 BPBio1_000551 CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J02 compound treatment 0.316 0.36139 0.5347 0.278 0.3701 0.5313 -0.062 -0.025555 -0.051 0.586 0.7757 3560381 BPBio1_000552 NCCCP(=O)(O)CC1CCCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J03 compound treatment -0.05 -0.0046137 -0.0068 -0.056 0.036104 0.0518 -0.067 -0.030555 -0.0609 -0.0092 -0.1145 821975 BPBio1_000553 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J04 compound treatment 0.1 0.14539 0.2151 0.063 0.1551 0.2226 0.071 0.10745 0.2142 0.3764 0.9998 3616753 BPBio1_000554 COc1ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J05 compound treatment 0.75 0.79539 1.1768 0.176 0.2681 0.3849 0.357 0.39345 0.7845 1.3546 0.9241 3616742 BPBio1_000555 CCC(C)[C@@H]1N[C@@H]2C=Cc3c(cc(nc3[C@H]2O)C(=O)O[C@H](C)[C@@H]4NC(=O)c5csc(n5)[C@@H](NC(=O)[C@H]6CSC(=N6)/C(=C\C)/NC(=O)[C@@H](NC(=O)c7csc(n7)[C@]8(CCC(=N[C@H]8c9csc4n9)c%10nc(cs%10)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC1=O)[C@@H](C)O)[C@@](C)(O)[C@@H](C)O)[C@H](C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J06 compound treatment 1.13 1.1754 1.6371 1.5 1.5921 1.8461 0.8 0.83645 1.6678 2.974 0.9986 3616754 BPBio1_000556 CC[C@@H]1[C@@H](O)N2[C@@H]3CC45[C@H](O)C3C1C[C@H]2[C@@H]5N(C)c6ccccc64 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J07 compound treatment -0.55 -0.50461 -0.7466 -0.016 0.076104 0.1092 0.0 0.036445 0.0727 -0.326 -0.4301 3177255 BPBio1_000557 CS(=N)(=O)CC[C@H](N)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J08 compound treatment 0.417 0.46239 0.6841 0.263 0.3551 0.5097 0.118 0.15445 0.3079 0.8671 0.956 1539 BPBio1_000558 C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J09 compound treatment -0.143 -0.097614 -0.1444 -0.059 0.033104 0.0475 0.067 0.10345 0.2063 0.0631 0.2464 737 BPBio1_000559 c1nc(cs1)c2nc3ccccc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J10 compound treatment -0.043 0.0023863 0.0035 -0.381 -0.2889 -0.4147 -0.187 -0.15055 -0.3002 -0.4107 -0.8022 3069522 BPBio1_000560 COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J11 compound treatment -0.591 -0.54561 -0.8073 -0.4 -0.3079 -0.442 -0.294 -0.25755 -0.5135 -1.0177 -0.9657 3189445 BPBio1_000561 CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c4c(O)c(/C=N/N5CCN(C)CC5)c(NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)/C)c(O)c4c(O)c3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J12 compound treatment 0.033 0.078386 0.116 0.045 0.1371 0.1968 0.056 0.092445 0.1843 0.287 0.9778 3100 BPBio1_000562 COc1c2OCOc2cc3CCN(C)Cc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J13 compound treatment 23.524 23.569 3.2092 10.056 10.148 2.865 14.421 14.457 4.1296 5.8912 0.9879 803 BPBio1_000563 CCc1cc(ccn1)C(=S)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J14 compound treatment -0.105 -0.059614 -0.0882 -0.167 -0.074896 -0.1075 -0.125 -0.088555 -0.1766 -0.2149 -0.9563 1000122 BPBio1_000564 O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J15 compound treatment 0.043 0.088386 0.1308 0.053 0.1451 0.2083 -0.062 -0.025555 -0.051 0.1663 0.6623 900 BPBio1_000565 CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J16 compound treatment 0.35 0.39539 0.585 0.563 0.6551 0.9404 0.0 0.036445 0.0727 0.9226 0.8313 1039 BPBio1_000566 CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J17 compound treatment -0.056 -0.010614 -0.0157 -0.25 -0.1579 -0.2267 -0.143 -0.10655 -0.2125 -0.2626 -0.8442 3068731 BPBio1_000567 CC(=O)Oc1cc(ccc1C(=O)O)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J18 compound treatment 0.222 0.26739 0.3956 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3467 0.8188 2082296 BPBio1_000568 O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J19 compound treatment 0.19 0.23539 0.3483 0.077 0.1691 0.2427 0.067 0.10345 0.2063 0.4603 0.9753 4379 BPBio1_000569 CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)S(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J20 compound treatment 0.0 0.045386 0.0672 0.158 0.2501 0.359 0.25 0.28645 0.5711 0.5758 0.8493 994 BPBio1_000570 N[C@@H](CCONC(=N)N)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J21 compound treatment -0.095 -0.049614 -0.0734 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 -0.0772 -0.3153 1470254 BPBio1_000571 Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J22 compound treatment 0.391 0.43639 0.6457 0.364 0.4561 0.6547 0.529 0.56545 1.1274 1.4017 0.9635 1530 BPBio1_000572 COc1ccc2c3CCN=C(C)c3[nH]c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J23 mock treatment -0.273 -0.22761 -0.3368 0.05 0.1421 0.204 -0.125 -0.088555 -0.1766 -0.1786 -0.4139 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 J24 mock treatment -0.032 0.013386 0.0198 -0.136 -0.043896 -0.063 0.0 0.036445 0.0727 0.017 0.1732 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K01 compound treatment -0.2 -0.15461 -0.2288 0.143 0.2351 0.3375 0.278 0.31445 0.627 0.4248 0.5679 3561678 BPBio1_000573 COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC3CCN(CCNS(=O)(=O)C)CC3)cc(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K02 compound treatment 0.15 0.19539 0.2891 -0.274 -0.1819 -0.2611 0.0 0.036445 0.0727 0.0581 0.1466 907505 BPBio1_000574 CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K03 compound treatment 1.506 1.5514 1.85 2.75 2.8421 2.241 2.194 2.2304 2.8452 4.0046 0.9847 771 BPBio1_000575 CN1CCC(=C2c3ccsc3C(=O)Cc4ccccc24)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K04 compound treatment -0.045 3.8632E-4 6.0E-4 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 0.0672 0.7952 1055159 BPBio1_000576 NC(CC(=O)c1cccc(O)c1N)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K05 compound treatment 0.217 0.26239 0.3882 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3424 0.8221 907283 BPBio1_000577 NC(=N)N1CCc2ccccc2C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K06 compound treatment 0.238 0.28339 0.4193 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.4375 0.9009 3189433 BPBio1_000578 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K07 compound treatment 0.348 0.39339 0.582 0.591 0.6831 0.9806 0.0 0.036445 0.0727 0.9441 0.8263 1000064 BPBio1_000579 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K08 compound treatment 0.348 0.39339 0.582 -0.067 0.025104 0.036 0.0 0.036445 0.0727 0.3988 0.6786 3616708 BPBio1_000580 COC1=C[C@H]2[C@H](C3=C2c4c(OC)c(OC)c(OC)cc4CC[C@@H]3NC(=O)C)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K09 compound treatment -0.818 -0.77261 -1.1431 0.0 0.092104 0.1322 0.375 0.41145 0.8204 -0.11 -0.0778 991 BPBio1_000581 CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K10 compound treatment -0.259 -0.21361 -0.3161 0.316 0.4081 0.5858 0.056 0.092445 0.1843 0.2622 0.3796 1134 BPBio1_000582 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K11 compound treatment -0.154 -0.10861 -0.1607 0.0 0.092104 0.1322 0.222 0.25845 0.5153 0.2811 0.5058 1496 BPBio1_000583 CSc1ccc2Sc3ccccc3CC(N4CCN(C)CC4)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K12 compound treatment -0.323 -0.27761 -0.4107 0.105 0.1971 0.2829 0.053 0.089445 0.1783 0.0292 0.0551 3174101 BPBio1_000584 CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.OS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K13 compound treatment -0.038 0.0073863 0.0109 0.0 0.092104 0.1322 -0.056 -0.019555 -0.039 0.0601 0.4349 3068886 BPBio1_000585 CC(C)/N=c/1\cc2n(c3ccc(Cl)cc3)c4ccccc4nc2cc1Nc5ccc(Cl)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K14 compound treatment 0.143 0.18839 0.2787 0.07 0.1621 0.2327 0.063 0.099445 0.1983 0.4097 0.9904 3616712 BPBio1_000586 CN(C)[C@H]1[C@@H]2[C@@H](O)C3C(=C)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N.OC(=O)c1cc(ccc1O)S(=O)(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K15 compound treatment -0.45 -0.40461 -0.5986 -0.237 -0.1449 -0.208 0.265 0.30145 0.6011 -0.1187 -0.1359 975 BPBio1_000587 CCN(CC)CCOC(=O)C(CC1CCCO1)Cc2cccc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K16 compound treatment 0.478 0.52339 0.7744 0.118 0.2101 0.3016 -0.133 -0.096555 -0.1925 0.5101 0.5979 1035 BPBio1_000588 Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K17 compound treatment -0.091 -0.045614 -0.0675 0.118 0.2101 0.3016 -0.133 -0.096555 -0.1925 0.024 0.0659 1000105 BPBio1_000589 CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K18 compound treatment 0.455 0.50039 0.7403 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.6229 0.7987 988 BPBio1_000590 COc1ccc2[nH]cc(CCNC(=O)C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K19 compound treatment 0.0 0.045386 0.0672 0.211 0.3031 0.4351 -0.059 -0.022555 -0.045 0.264 0.5966 341 BPBio1_000591 N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K20 compound treatment -0.409 -0.36361 -0.538 -0.062 0.030104 0.0432 -0.071 -0.034555 -0.0689 -0.3254 -0.5981 449 BPBio1_000592 CC1=CC(=O)c2ccccc2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K21 compound treatment 0.174 0.21939 0.3246 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.4496 0.9447 2777 BPBio1_000593 COc1cc(N)c(Cl)cc1C(=O)NC2CCN(Cc3ccccc3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K22 compound treatment 0.107 0.15239 0.2255 0.15 0.2421 0.3475 0.278 0.31445 0.627 0.6928 0.9219 3069122 BPBio1_000594 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.COC(N)(CO)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K23 mock treatment 0.0 0.045386 0.0672 0.211 0.3031 0.4351 -0.111 -0.074555 -0.1487 0.2041 0.4393 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 K24 mock treatment 0.257 0.30239 0.4474 -0.105 -0.012896 -0.0185 0.0 0.036445 0.0727 0.2896 0.6383 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L01 compound treatment 0.381 0.42639 0.6309 0.235 0.3271 0.4695 0.235 0.27145 0.5412 0.9478 0.9928 907368 BPBio1_000595 CC(C)n1cc2C[C@@H]3[C@H](C[C@H](CN3C)C(=O)OC(C)C(C)O)c4cccc1c24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L02 compound treatment 1.571 1.6164 1.881 0.588 0.6801 0.9763 0.667 0.70345 1.4026 2.4594 0.9678 3614707 BPBio1_000596 CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L03 compound treatment 2.955 3.0004 2.3183 2.471 2.5631 2.175 1.0 1.0364 2.0666 3.7874 0.9989 907463 BPBio1_000597 Cc1nc2ccccn2c(=O)c1CCN3CCC(CC3)C(=O)c4ccc(F)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L04 compound treatment 0.154 0.19939 0.295 0.167 0.2591 0.3719 0.0 0.036445 0.0727 0.427 0.8891 1578 BPBio1_000598 CC1=NCCc2c1[nH]c3cc(O)ccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L05 compound treatment -0.448 -0.40261 -0.5957 -0.059 0.033104 0.0475 -0.235 -0.19855 -0.3959 -0.5451 -0.7604 1024517 BPBio1_000599 COc1cc2CCNC(C)c2cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L06 compound treatment -0.154 -0.10861 -0.1607 0.19 0.2821 0.4049 -0.182 -0.14555 -0.2902 -0.0265 -0.0507 1043296 BPBio1_000600 Cc1nccc2c3ccc(O)cc3[nH]c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L07 compound treatment 0.37 0.41539 0.6146 0.205 0.2971 0.4265 0.0 0.036445 0.0727 0.643 0.8555 1193 BPBio1_000601 CCOc1ccc(NC(=O)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L08 compound treatment 0.088 0.13339 0.1974 -0.095 -0.0028959 -0.0042 0.0 0.036445 0.0727 0.1535 0.7297 297849 BPBio1_000602 COc1ccc2c(c1)[nH]c3c(C)nccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L09 compound treatment -0.533 -0.48761 -0.7215 -0.381 -0.2889 -0.4147 -0.167 -0.13055 -0.2603 -0.8062 -0.9247 3474094 BPBio1_000603 OC1=C(C2CCC(CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L10 compound treatment 0.321 0.36639 0.5421 0.286 0.3781 0.5428 0.333 0.36945 0.7366 1.0516 0.9888 2057 BPBio1_000604 Cc1c2[nH]c3ccccc3c2c(C)c4cnccc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L11 compound treatment 0.034 0.079386 0.1175 0.045 0.1371 0.1968 -0.111 -0.074555 -0.1487 0.0956 0.35 3058468 BPBio1_000605 COc1ccc(OC)c(c1)C(O)C(C)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L12 compound treatment 0.2 0.24539 0.3631 -0.05 0.042104 0.0604 0.053 0.089445 0.1783 0.3475 0.8496 3069524 BPBio1_000606 O=C1C=CC(=O)c2c1ccc3c2ccc4ccccc43 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L13 compound treatment 0.667 0.71239 1.054 0.611 0.7031 1.0093 0.294 0.33045 0.6589 1.5716 0.9816 1001857 BPBio1_000607 CC(C)NC[C@@H](O)COc1ccc(CC(=O)N)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L14 compound treatment 0.038 0.083386 0.1234 0.235 0.3271 0.4695 0.0 0.036445 0.0727 0.3843 0.7828 3616759 BPBio1_000608 CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc2cccc(c2)[N+](C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L15 compound treatment -0.3 -0.25461 -0.3767 -0.333 -0.2409 -0.3458 -0.158 -0.12155 -0.2424 -0.5571 -0.9844 904 BPBio1_000609 NC(=O)CN1CCCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L16 compound treatment -0.154 -0.10861 -0.1607 0.059 0.1511 0.2169 0.125 0.16145 0.3219 0.2183 0.5196 1494 BPBio1_000610 C1CN(CCN1)c2ccc3ccccc3n2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L17 compound treatment 0.103 0.14839 0.2195 -0.294 -0.2019 -0.2898 0.0 0.036445 0.0727 0.0014 0.0037 948 BPBio1_000611 O=C1C(C(=O)c2ccccc12)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L18 compound treatment 2.52 2.5654 2.2141 4.6 4.6921 2.5285 5.0 5.0364 3.5308 4.7767 0.9799 3616761 BPBio1_000612 C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L19 compound treatment -0.115 -0.069614 -0.103 -0.055 0.037104 0.0533 -0.105 -0.068555 -0.1367 -0.1076 -0.6005 3189446 BPBio1_000613 COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3CCC(NC(=O)C)c4cc(=O)c(SC)ccc4-c3c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L20 compound treatment 0.121 0.16639 0.2462 -0.087 0.0051041 0.0073 0.053 0.089445 0.1783 0.2493 0.8199 3043 BPBio1_000614 C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C)C(=O)COC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L21 compound treatment -0.8 -0.75461 -1.1165 0.045 0.1371 0.1968 -0.033 0.0034453 0.0069 -0.527 -0.4649 3068774 BPBio1_000615 Nc1cc(C(=C(Cl)Cl)Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L22 compound treatment 0.063 0.10839 0.1604 0.087 0.1791 0.2571 0.25 0.28645 0.5711 0.5708 0.8828 1035065 BPBio1_000616 Cc1nccc2c3ccccc3[nH]c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L23 mock treatment -0.419 -0.37361 -0.5528 0.083 0.1751 0.2514 -0.056 -0.019555 -0.039 -0.1965 -0.323 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 L24 mock treatment 0.061 0.10639 0.1574 0.048 0.1401 0.2011 0.368 0.40445 0.8064 0.6726 0.7951 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M01 compound treatment 0.105 0.15039 0.2225 0.368 0.4601 0.6605 0.294 0.33045 0.6589 0.8902 0.9282 3060500 BPBio1_000617 O=C(OCCN1CCCCC1)c2c[nH]c3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M02 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 1761 BPBio1_000618 CN1C2CCC1CC(C2)OC(=O)c3c[nH]c4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M03 compound treatment 0.053 0.098386 0.1456 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.2749 0.9842 907366 BPBio1_000619 Cc1cccc(C)c1NC(=O)CN2CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M04 compound treatment 0.053 0.098386 0.1456 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.2545 0.9231 2830 BPBio1_000620 Clc1ccc2n(C3CCN(CCCn4c(=O)[nH]c5ccccc45)CC3)c(=O)[nH]c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M05 compound treatment 0.154 0.19939 0.295 0.118 0.2101 0.3016 0.067 0.10345 0.2063 0.4635 0.9871 3480396 BPBio1_000621 CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M06 compound treatment 0.368 0.41339 0.6116 0.375 0.4671 0.6705 0.267 0.30345 0.605 1.0896 0.9989 3616717 BPBio1_000622 Nc1nc(cs1)/C(=N/OCC(=O)O)/C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M07 compound treatment -0.105 -0.059614 -0.0882 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.1652 0.5121 86 BPBio1_000623 COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCCN(C)Cc3ccccc3)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M08 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.2342 0.9219 3616719 BPBio1_000624 CN(C(=O)C)c1c(I)c(NC(=O)C)c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c1I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M09 compound treatment -0.05 -0.0046137 -0.0068 0.235 0.3271 0.4695 0.286 0.32245 0.6429 0.6383 0.8018 1210 BPBio1_000625 CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M10 compound treatment -0.429 -0.38361 -0.5676 0.0 0.092104 0.1322 0.133 0.16945 0.3379 -0.0563 -0.0836 3616721 BPBio1_000626 C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(=O)C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M11 compound treatment 0.143 0.18839 0.2787 0.278 0.3701 0.5313 0.313 0.34945 0.6968 0.8699 0.9461 1135 BPBio1_000627 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M12 compound treatment -0.074 -0.028614 -0.0423 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0938 0.5989 2181 BPBio1_000628 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3cc(O)c(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M13 compound treatment -0.111 -0.065614 -0.0971 -0.105 -0.012896 -0.0185 0.059 0.095445 0.1903 0.0431 0.2012 907273 BPBio1_000629 Fc1ccc(cc1)C(OCCN2CCN(CCCc3ccccc3)CC2)c4ccc(F)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M14 compound treatment 0.0 0.045386 0.0672 0.095 0.1871 0.2686 0.0 0.036445 0.0727 0.2358 0.8238 1733214 BPBio1_000630 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M15 compound treatment -0.105 -0.059614 -0.0882 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 -0.0587 -0.5003 990 BPBio1_000631 CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M16 compound treatment 0.05 0.095386 0.1411 0.125 0.2171 0.3116 0.0 0.036445 0.0727 0.3034 0.8674 895 BPBio1_000632 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M17 compound treatment 0.148 0.19339 0.2861 0.125 0.2171 0.3116 -0.067 -0.030555 -0.0609 0.3099 0.7251 1351 BPBio1_000633 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M18 compound treatment 0.211 0.25639 0.3793 0.133 0.2251 0.3231 0.133 0.16945 0.3379 0.6006 0.9977 822 BPBio1_000634 CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M19 compound treatment 0.455 0.50039 0.7403 0.471 0.5631 0.8083 0.267 0.30345 0.605 1.2434 0.9931 3060108 BPBio1_000635 CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M20 compound treatment 0.05 0.095386 0.1411 -0.062 0.030104 0.0432 0.067 0.10345 0.2063 0.2255 0.8891 1067495 BPBio1_000636 [O-][N+](=O)c1cnc(s1)N2CCNC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M21 compound treatment -0.526 -0.48061 -0.7111 -0.294 -0.2019 -0.2898 -0.286 -0.24955 -0.4976 -0.8652 -0.9455 3616670 BPBio1_000637 C[C@@H]1[C@H](O)CC[C@@]2(C)C1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4/C(=C(\CCC=C(C)C)/C(=O)O)/[C@H](C[C@@]43C)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M22 compound treatment 0.25 0.29539 0.437 0.176 0.2681 0.3849 0.267 0.30345 0.605 0.8238 0.981 3069161 BPBio1_000638 NCc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M23 mock treatment 0.05 0.095386 0.1411 0.056 0.1481 0.2126 -0.118 -0.081555 -0.1626 0.1103 0.3647 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 M24 mock treatment 0.115 0.16039 0.2373 -0.211 -0.1189 -0.1707 0.111 0.14745 0.294 0.2082 0.5022 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N01 compound treatment -0.048 -0.0026137 -0.0039 -0.158 -0.065896 -0.0946 0.125 0.16145 0.3219 0.129 0.3845 2079 BPBio1_000639 NC1CC(=CC=C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N02 compound treatment 0.105 0.15039 0.2225 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2468 0.9179 3614708 BPBio1_000640 C[C@H](NC[C@H](O)CP(=O)(O)CC1CCCCC1)c2ccc(Cl)c(Cl)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N03 compound treatment -0.241 -0.19561 -0.2894 -0.2 -0.1079 -0.1549 -0.118 -0.081555 -0.1626 -0.3504 -0.9565 1309 BPBio1_000641 Cc1cc(C2CCCCC2)n(O)c(=O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N04 compound treatment 3.95 3.9954 2.4949 6.563 6.6551 2.6959 5.714 5.7504 3.6231 5.0887 0.9863 1048750 BPBio1_000642 COc1ccc2[nH]c3C(=NCCc3c2c1)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N05 compound treatment 0.333 0.37839 0.5598 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.4415 0.7615 722 BPBio1_000643 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N06 compound treatment -0.565 -0.51961 -0.7688 -0.333 -0.2409 -0.3458 -0.133 -0.096555 -0.1925 -0.7547 -0.8728 3069526 BPBio1_000644 C[N+]1(C)CCC[C@H]1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N07 compound treatment 0.667 0.71239 1.054 0.773 0.8651 1.2418 0.2 0.23645 0.4714 1.5977 0.9422 1213 BPBio1_000645 CNCCc1ccccn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N08 compound treatment 0.143 0.18839 0.2787 -0.111 -0.018896 -0.0271 -0.059 -0.022555 -0.045 0.1193 0.4206 2709 BPBio1_000646 Cc1ncc(CO)c(CO)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N09 compound treatment 0.87 0.91539 1.3544 4.0 4.0921 2.4556 3.167 3.2034 3.1744 4.0324 0.952 3177389 BPBio1_000647 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N10 compound treatment 1.545 1.5904 1.8687 2.25 2.3421 2.1157 1.263 1.2994 2.3018 3.6293 0.9964 3560436 BPBio1_000648 O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N11 compound treatment 0.318 0.36339 0.5376 0.19 0.2821 0.4049 0.235 0.27145 0.5412 0.8567 0.9919 1000096 BPBio1_000649 C1CN2CC(N=C2S1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N12 compound treatment -0.029 0.016386 0.0242 0.13 0.2221 0.3188 0.0 0.036445 0.0727 0.24 0.732 1039072 BPBio1_000650 CN1C2CCCC1CC(=O)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N13 compound treatment 0.227 0.27239 0.403 0.0 0.092104 0.1322 -0.059 -0.022555 -0.045 0.283 0.6636 3068775 BPBio1_000651 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N14 compound treatment 0.1 0.14539 0.2151 -0.167 -0.074896 -0.1075 -0.235 -0.19855 -0.3959 -0.1665 -0.3593 3189579 BPBio1_000652 CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N15 compound treatment 0.226 0.27139 0.4015 0.174 0.2661 0.382 0.111 0.14745 0.294 0.6221 0.9916 3616743 BPBio1_000653 CCOC(=O)/N=c\1/c[n+]([n-]o1)N2CCOCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N16 compound treatment 1.5 1.5454 1.847 1.263 1.3551 1.7281 0.867 0.90345 1.8014 3.1041 0.9996 1117 BPBio1_000654 Nc1nc(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N17 compound treatment 0.3 0.34539 0.511 0.25 0.3421 0.4911 0.143 0.17945 0.3578 0.7851 0.9889 1000114 BPBio1_000655 CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N18 compound treatment -0.048 -0.0026137 -0.0039 0.059 0.1511 0.2169 0.071 0.10745 0.2142 0.2467 0.8091 3189580 BPBio1_000656 C[C@@H]1NCCc2cc(O)c(O)cc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N19 compound treatment 0.45 0.49539 0.733 0.667 0.7591 1.0897 0.133 0.16945 0.3379 1.2473 0.9199 1365793 BPBio1_000657 COc1ccc(CN2CCNCC2)c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N20 compound treatment 0.5 0.54539 0.8069 0.167 0.2591 0.3719 0.063 0.099445 0.1983 0.7951 0.8734 1014994 BPBio1_000658 CN(C)Cc1c[nH]c2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N21 compound treatment 4.037 4.0824 2.5074 4.4 4.4921 2.5057 3.35 3.3864 3.2216 4.7543 0.9925 3103826 BPBio1_000659 C/C/1=C\CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N22 compound treatment -0.174 -0.12861 -0.1903 0.095 0.1871 0.2686 0.05 0.086445 0.1724 0.1447 0.3895 3189581 BPBio1_000660 CCCCc1cc2ccccc2c(OCCN(C)C)n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N23 mock treatment 0.048 0.093386 0.1382 0.25 0.3421 0.4911 0.0 0.036445 0.0727 0.4053 0.7864 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 N24 mock treatment -0.029 0.016386 0.0242 0.333 0.4251 0.6102 0.2 0.23645 0.4714 0.6385 0.8276 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O01 compound treatment -0.391 -0.34561 -0.5114 0.053 0.1451 0.2083 -0.353 -0.31655 -0.6312 -0.5394 -0.6432 1393 BPBio1_000661 CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O02 compound treatment 0.55 0.59539 0.8809 0.308 0.4001 0.5743 0.625 0.66145 1.3189 1.6016 0.9495 3177047 BPBio1_000662 CCCN(CCC)CCc1c[nH]c2ccc(cc12)C(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O03 compound treatment -0.028 0.017386 0.0257 -0.214 -0.1219 -0.175 -0.19 -0.15355 -0.3062 -0.2629 -0.7436 743 BPBio1_000663 CC(C)(C)NCC(O)c1cc(O)cc(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O04 compound treatment 0.227 0.27239 0.403 -0.167 -0.074896 -0.1075 0.133 0.16945 0.3379 0.3657 0.6812 1000325 BPBio1_000664 C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O05 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 3616672 BPBio1_000665 O[C@H]([C@@H](O)C(=O)O)C(=O)O.Fc1ccc(cc1)C(=O)C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O06 compound treatment 0.174 0.21939 0.3246 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.4317 0.9778 3616726 BPBio1_000666 CC(C)(CO)C(O)C(=O)NCCC(=O)O[Ca]OC(=O)CCNC(=O)C(O)C(C)(C)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O07 compound treatment -0.091 -0.045614 -0.0675 0.059 0.1511 0.2169 0.063 0.099445 0.1983 0.2007 0.6658 907335 BPBio1_000667 C[N+]1(C)CCOC(O)(C1)c2ccc(cc2)c3ccc(cc3)C4(O)C[N+](C)(C)CCO4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O08 compound treatment -0.227 -0.18161 -0.2687 0.125 0.2171 0.3116 0.2 0.23645 0.4714 0.297 0.4746 3189436 BPBio1_000668 CO[C@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)O)S2)[C@H]3SCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O09 compound treatment 0.261 0.30639 0.4533 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.38 0.7954 698 BPBio1_000669 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O10 compound treatment 0.097 0.14239 0.2107 0.158 0.2501 0.359 0.15 0.18645 0.3718 0.5435 0.9739 1534 BPBio1_000670 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O11 compound treatment 3.5 3.5454 2.4235 4.526 4.6181 2.5202 4.667 4.7034 3.4811 4.8641 0.9859 3616675 BPBio1_000671 NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O12 compound treatment 0.061 0.10639 0.1574 -0.238 -0.1459 -0.2094 -0.1 -0.063555 -0.1267 -0.1032 -0.3546 1537011 BPBio1_000672 CN(C)CCC(c1ccc(Br)cc1)c2ccccn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O13 compound treatment 0.4 0.44539 0.659 0.0 0.092104 0.1322 0.059 0.095445 0.1903 0.5667 0.8112 3616678 BPBio1_000673 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O14 compound treatment 1.143 1.1884 1.6456 0.654 0.7461 1.071 2.625 2.6614 3.0104 3.3065 0.92 2551 BPBio1_000674 COc1cc(NC(C)CCCN)c2ncccc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O15 compound treatment -0.048 -0.0026137 -0.0039 -0.333 -0.2409 -0.3458 -0.067 -0.030555 -0.0609 -0.2371 -0.6751 3068926 BPBio1_000675 CCN(CC)CCOc1ccc(cc1)/C(=C(/Cl)\c2ccccc2)/c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O16 compound treatment 0.609 0.65439 0.9682 0.842 0.9341 1.3409 0.529 0.56545 1.1274 1.9841 0.9912 1072 BPBio1_000676 CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O17 compound treatment -0.07 -0.024614 -0.0364 0.286 0.3781 0.5428 0.222 0.25845 0.5153 0.5898 0.7872 3616680 BPBio1_000677 CN1CCCN=C1/C=C/c2cccc(O)c2.OC(=O)c1c(O)cc2ccccc2c1Cc3c(C(=O)O)c(O)cc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O18 compound treatment 0.25 0.29539 0.437 -0.176 -0.083896 -0.1204 -0.214 -0.17755 -0.354 -0.0216 -0.0376 3480329 BPBio1_000678 CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O19 compound treatment 0.318 0.36339 0.5376 0.333 0.4251 0.6102 0.188 0.22445 0.4475 0.9211 0.9923 1041 BPBio1_000679 CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O20 compound treatment -0.136 -0.090614 -0.1341 0.125 0.2171 0.3116 -0.067 -0.030555 -0.0609 0.0673 0.1954 1362 BPBio1_000680 COc1c2occc2cc3ccc(=O)oc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O21 compound treatment 0.227 0.27239 0.403 0.176 0.2681 0.3849 0.438 0.47445 0.946 1.001 0.9118 3075213 BPBio1_000681 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O22 compound treatment -0.367 -0.32161 -0.4758 0.158 0.2501 0.359 0.045 0.081445 0.1624 0.0263 0.0426 3616730 BPBio1_000682 COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O23 mock treatment 0.826 0.87139 1.2893 2.0 2.0921 2.0393 0.667 0.70345 1.4026 2.7315 0.9788 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 O24 mock treatment 0.424 0.46939 0.6945 0.5 0.5921 0.8499 0.158 0.19445 0.3877 1.1155 0.9583 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P01 compound treatment 0.455 0.50039 0.7403 0.056 0.1481 0.2126 0.353 0.38945 0.7765 0.9985 0.9129 3061087 BPBio1_000683 NC/C=C/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P02 compound treatment 0.697 0.74239 1.0984 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.8785 0.7716 3614710 BPBio1_000684 C[C@H](NC[C@H](O)CP(=O)(O)Cc1ccccc1)c2ccc(Cl)c(Cl)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P03 compound treatment 3.731 3.7764 2.4616 3.455 3.5471 2.375 2.667 2.7034 3.0246 4.5387 0.994 922 BPBio1_000685 CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P04 compound treatment 0.0 0.045386 0.0672 -0.056 0.036104 0.0518 0.176 0.21245 0.4236 0.3133 0.7251 3382 BPBio1_000686 Cc1c(CCO)sc[n+]1Cc2cnc(C)nc2N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P05 compound treatment -0.053 -0.0076137 -0.0113 -0.053 0.039104 0.0561 0.118 0.15445 0.3079 0.2037 0.6503 2284 BPBio1_000687 C[C@H](Cc1ccccc1)N(C)CC#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P06 compound treatment -0.615 -0.56961 -0.8428 -0.368 -0.2759 -0.396 -0.222 -0.18555 -0.37 -0.9288 -0.927 3487152 BPBio1_000688 CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P07 compound treatment -0.296 -0.25061 -0.3708 -0.089 0.0031041 0.0045 -0.15 -0.11355 -0.2264 -0.3422 -0.7877 1020 BPBio1_000689 NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P08 compound treatment 0.167 0.21239 0.3142 0.043 0.1351 0.1939 0.15 0.18645 0.3718 0.508 0.9695 2041 BPBio1_000690 OC(=O)CNC(=O)C(CS)Cc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P09 compound treatment -0.239 -0.19361 -0.2865 -0.348 -0.2559 -0.3673 0.219 0.25545 0.5093 -0.0834 -0.1208 196 BPBio1_000691 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P10 compound treatment -0.132 -0.086614 -0.1281 0.0 0.092104 0.1322 -0.048 -0.011555 -0.023 -0.011 -0.059 3211 BPBio1_000692 Cc1cc2nc3c(=O)[nH]c(=O)nc3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P11 compound treatment -0.059 -0.013614 -0.0201 0.333 0.4251 0.6102 -0.058 -0.021555 -0.043 0.3159 0.5161 1931603 BPBio1_000693 Oc1ccc(cc1)C(=O)N/N=C/c2ccc(o2)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P12 compound treatment 0.182 0.22739 0.3364 -0.048 0.044104 0.0633 -0.1 -0.063555 -0.1267 0.1576 0.4318 3189582 BPBio1_000694 CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P13 compound treatment 1.222 1.2674 1.6953 0.944 1.0361 1.4873 0.667 0.70345 1.4026 2.6472 0.9968 804 BPBio1_000695 COc1c(C)c2COC(=O)c2c(O)c1C/C=C(\C)/CCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P14 compound treatment 0.0 0.045386 0.0672 0.278 0.3701 0.5313 0.0 0.036445 0.0727 0.3875 0.717 824 BPBio1_000696 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@@](O)(C(=O)OC)n4c5ccccc35 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P15 compound treatment -0.03 0.015386 0.0228 0.72 0.8121 1.1657 0.409 0.44545 0.8882 1.199 0.818 1001314 BPBio1_000697 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P16 compound treatment 0.0 0.045386 0.0672 0.556 0.6481 0.9303 0.25 0.28645 0.5711 0.9056 0.828 3069528 BPBio1_000698 C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P17 compound treatment 0.0 0.045386 0.0672 0.333 0.4251 0.6102 0.118 0.15445 0.3079 0.5689 0.8283 3474312 BPBio1_000699 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P18 compound treatment 4.593 4.6384 2.5794 3.3 3.3921 2.3488 3.0 3.0364 3.128 4.6513 0.9927 3187609 BPBio1_000700 C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P19 compound treatment -0.286 -0.24061 -0.356 0.053 0.1451 0.2083 0.273 0.30945 0.617 0.2709 0.3651 3060137 BPBio1_000701 COc1ccccc1N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P20 compound treatment 0.357 0.40239 0.5954 -0.067 0.025104 0.036 0.05 0.086445 0.1724 0.464 0.7474 3616767 BPBio1_000702 CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)C4C[C@]5(O[C@]6(O)[C@H]7[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]5[C@@]41O)[C@@]7(C)CC[C@@H]6OC(=O)[C@](C)(O)CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P21 compound treatment 6.902 6.9474 2.7823 2.72 2.8121 2.2343 2.926 2.9624 3.1064 4.6899 0.9913 3616746 BPBio1_000703 CC(O)C(=O)C.CC(Cc1ccccc1)NCCC(c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P22 compound treatment 1.293 1.3384 1.7372 0.8 0.8921 1.2806 0.211 0.24745 0.4934 2.0272 0.9157 3616768 BPBio1_000704 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)N9C[C@@H](C)CC[C@H]19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P23 mock treatment 0.03 0.075386 0.1115 0.214 0.3061 0.4394 0.1 0.13645 0.2721 0.4752 0.8987 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2321 P24 mock treatment 0.083 0.12839 0.19 0.125 0.2171 0.3116 0.105 0.14145 0.282 0.4524 0.9809 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A01 compound treatment 0.111 0.15639 0.2314 0.158 0.2501 0.359 0.059 0.095445 0.1903 0.4507 0.964 3614712 BPBio1_000705 NCC(CS(=O)(=O)O)c1ccc(Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A02 compound treatment 0.08 0.12539 0.1855 -0.1 -0.0078959 -0.0113 0.056 0.092445 0.1843 0.207 0.7907 3198426 BPBio1_000706 NCC(CC(=O)O)c1ccc(Cl)s1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A03 compound treatment -1.333 -1.2876 -1.9051 -0.765 -0.6729 -0.9659 -0.667 -0.63055 -1.2573 -2.3835 -0.9616 3187611 BPBio1_000707 COc1cc(ccc1c2nc3ncccc3[nH]2)S(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A04 compound treatment -0.789 -0.74361 -1.1002 -0.467 -0.3749 -0.5381 -0.538 -0.50155 -1.0001 -1.5233 -0.9634 1606 BPBio1_000708 NS(=O)(=O)c1cc2c(NC(CSCC=C)NS2(=O)=O)cc1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A05 compound treatment -1.556 -1.5106 -2.235 -0.875 -0.7829 -1.1238 -0.667 -0.63055 -1.2573 -2.6651 -0.9519 1254 BPBio1_000709 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A06 compound treatment 0.278 0.32339 0.4785 0.133 0.2251 0.3231 0.077 0.11345 0.2262 0.5934 0.957 1524 BPBio1_000710 CC(C)Nc1c(C)n(C)n(c2ccccc2)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A07 compound treatment -0.905 -0.85961 -1.2718 -0.5 -0.4079 -0.5855 -0.4 -0.36355 -0.7249 -1.4909 -0.9456 3187612 BPBio1_000711 CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A08 compound treatment -0.8 -0.75461 -1.1165 -0.437 -0.3449 -0.4951 -0.2 -0.16355 -0.3261 -1.1187 -0.885 883 BPBio1_000712 CC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A09 compound treatment -1.579 -1.5336 -2.2691 -0.812 -0.7199 -1.0334 -0.714 -0.67755 -1.351 -2.6867 -0.9474 3069530 BPBio1_000713 CC(=O)NC1CCSC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A10 compound treatment -0.25 -0.20461 -0.3027 -0.722 -0.6299 -0.9042 -0.187 -0.15055 -0.3002 -0.8701 -0.8704 887 BPBio1_000714 COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A11 compound treatment -0.286 -0.24061 -0.356 0.0 0.092104 0.1322 0.063 0.099445 0.1983 -0.0147 -0.0344 1000240 BPBio1_000715 CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A12 compound treatment -0.222 -0.17661 -0.2613 0.3 0.3921 0.5628 0.167 0.20345 0.4056 0.4083 0.5507 745 BPBio1_000716 CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A13 compound treatment -0.667 -0.62161 -0.9197 -0.667 -0.5749 -0.8252 -0.562 -0.52555 -1.0479 -1.6125 -0.9952 3616769 BPBio1_000717 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)OC2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A14 compound treatment -0.727 -0.68161 -1.0085 -0.667 -0.5749 -0.8252 -0.5 -0.46355 -0.9243 -1.5923 -0.9967 3263 BPBio1_000718 CNC(C)(C)Cc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A15 compound treatment -0.833 -0.78761 -1.1653 -0.562 -0.4699 -0.6745 -0.462 -0.42555 -0.8485 -1.5521 -0.9752 2060360 BPBio1_000719 C1CN=C(C1)c2cccnc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A16 compound treatment 0.158 0.20339 0.3009 0.267 0.3591 0.5155 -0.154 -0.11755 -0.2344 0.336 0.524 3187750 BPBio1_000720 CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A17 compound treatment 0.053 0.098386 0.1456 -0.133 -0.040896 -0.0587 -0.154 -0.11755 -0.2344 -0.0852 -0.3019 3069532 BPBio1_000721 C[N+]1(C)C[C@@H](O)C[C@H]1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A18 compound treatment 0.211 0.25639 0.3793 0.118 0.2101 0.3016 -0.3 -0.26355 -0.5255 0.0897 0.1255 751 BPBio1_000722 COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A19 compound treatment -0.25 -0.20461 -0.3027 -0.222 -0.1299 -0.1865 -0.133 -0.096555 -0.1925 -0.3936 -0.9734 946 BPBio1_000723 OCCNC(=O)Cn1ccnc1[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A20 compound treatment 0.0 0.045386 0.0672 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.2093 0.8589 1146 BPBio1_000724 Nc1ccc(cc1)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A21 compound treatment 0.05 0.095386 0.1411 0.222 0.3141 0.4509 0.143 0.17945 0.3578 0.5484 0.9253 3616770 BPBio1_000725 NCCC(O)C(=O)N[C@@H]1C[C@H](N)[C@@H](OC2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](OC3O[C@H](CO)C(O)[C@H]3O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A22 compound treatment -0.25 -0.20461 -0.3027 0.105 0.1971 0.2829 0.118 0.15445 0.3079 0.1664 0.3222 3616809 BPBio1_000726 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]61CC[C@@H](C)CO6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A23 mock treatment 0.143 0.18839 0.2787 0.056 0.1481 0.2126 0.063 0.099445 0.1983 0.3981 0.9886 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 A24 mock treatment 0.214 0.25939 0.3838 -0.051 0.041104 0.059 0.167 0.20345 0.4056 0.4898 0.8723 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B01 compound treatment -0.5 -0.45461 -0.6726 -0.667 -0.5749 -0.8252 -0.5 -0.46355 -0.9243 -1.3984 -0.9919 3614714 BPBio1_000727 NC(=N)S/C=C\C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B02 compound treatment -0.421 -0.37561 -0.5557 -0.529 -0.4369 -0.6271 -0.687 -0.65055 -1.2971 -1.4318 -0.9272 3614718 BPBio1_000728 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B03 compound treatment -1.091 -1.0456 -1.547 -0.826 -0.7339 -1.0535 -0.667 -0.63055 -1.2573 -2.2273 -0.9878 1412 BPBio1_000729 CN(C)CCOC(c1ccc(Cl)cc1)c2ccccn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B04 compound treatment 1.176 1.2214 1.6668 0.846 0.9381 1.3466 0.25 0.28645 0.5711 2.0695 0.9332 1300 BPBio1_000730 OC(=O)c1cccnc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B05 compound treatment -0.571 -0.52561 -0.7777 -0.062 0.030104 0.0432 -0.538 -0.50155 -1.0001 -1.0014 -0.79 3069629 BPBio1_000731 CC(=O)/N=c/1\sc(nn1C)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B06 compound treatment -1.522 -1.4766 -2.1847 -0.944 -0.8519 -1.2229 -0.8 -0.76355 -1.5225 -2.8464 -0.9714 2819 BPBio1_000732 CCC1(C)CC(=O)NC(=O)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B07 compound treatment -1.0 -0.95461 -1.4124 0.0 0.092104 0.1322 -0.429 -0.39255 -0.7827 -1.191 -0.7351 818 BPBio1_000733 CCC1(CC)C(=O)NC=CC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B08 compound treatment -1.15 -1.1046 -1.6343 -0.579 -0.4869 -0.6989 -0.533 -0.49655 -0.9901 -1.9187 -0.943 3187897 BPBio1_000734 C[C@]12[C@H](CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H]1O)C5=CC(=O)OC5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B09 compound treatment -0.88 -0.83461 -1.2349 -1.105 -1.0129 -1.454 -0.889 -0.85255 -1.6999 -2.5338 -0.9917 795 BPBio1_000735 CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B10 compound treatment -0.524 -0.47861 -0.7081 -0.526 -0.4339 -0.6228 4.615 4.6514 3.4729 1.2366 0.3436 4370 BPBio1_000736 CNCC(O)C(O)C(O)C(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B11 compound treatment 0.143 0.18839 0.2787 -0.15 -0.057896 -0.0831 -0.125 -0.088555 -0.1766 0.011 0.0323 1129 BPBio1_000737 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B12 compound treatment -0.844 -0.79861 -1.1816 -0.087 0.0051041 0.0073 -0.105 -0.068555 -0.1367 -0.7569 -0.6363 2117591 BPBio1_000738 C[C@]12[C@H]3CC[C@H](O3)[C@]2(C)C(=O)OC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B13 compound treatment -0.85 -0.80461 -1.1905 -1.118 -1.0259 -1.4726 -0.765 -0.72855 -1.4527 -2.3762 -0.9956 755 BPBio1_000739 CC(CN(C)C)CN1c2ccccc2CCc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B14 compound treatment -0.778 -0.73261 -1.0839 -0.647 -0.5549 -0.7965 -0.6 -0.56355 -1.1237 -1.7344 -0.9896 1999 BPBio1_000740 Oc1c(I)cc(Cl)c2cccnc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B15 compound treatment -0.083 -0.037614 -0.0557 -0.211 -0.1189 -0.1707 -0.267 -0.23055 -0.4597 -0.3961 -0.8026 1088922 BPBio1_000741 CN(C)CCN(Cc1ccc(Cl)cc1)c2ccccn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B16 compound treatment -0.4 -0.35461 -0.5247 -0.4 -0.3079 -0.442 -0.333 -0.29655 -0.5913 -0.8995 -0.9932 838 BPBio1_000742 COc1ccc(C(=O)c2ccccc2)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B17 compound treatment -0.364 -0.31861 -0.4714 -0.187 -0.094896 -0.1362 -0.429 -0.39255 -0.7827 -0.8027 -0.8689 3043753 BPBio1_000743 [O-][N+](=O)c1ccc(/C=N/N2CCOC2=O)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B18 compound treatment -1.286 -1.2406 -1.8356 -0.471 -0.3789 -0.5439 -0.267 -0.23055 -0.4597 -1.6392 -0.8326 681 BPBio1_000744 CC(CN1c2ccccc2Sc3ccccc13)N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B19 compound treatment -0.65 -0.60461 -0.8946 -0.211 -0.1189 -0.1707 -0.067 -0.030555 -0.0609 -0.6502 -0.7124 2570 BPBio1_000745 NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B20 compound treatment -1.143 -1.0976 -1.624 -0.294 -0.2019 -0.2898 -0.2 -0.16355 -0.3261 -1.2932 -0.7691 1225 BPBio1_000746 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B21 compound treatment -0.143 -0.097614 -0.1444 -0.824 -0.7319 -1.0506 -0.8 -0.76355 -1.5225 -1.5689 -0.8456 871 BPBio1_000747 Clc1ccc(CSC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B22 compound treatment -0.048 -0.0026137 -0.0039 0.111 0.2031 0.2915 -0.118 -0.081555 -0.1626 0.0722 0.2163 3487233 BPBio1_000748 CC(O)Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B23 mock treatment -0.087 -0.041614 -0.0616 0.105 0.1971 0.2829 0.118 0.15445 0.3079 0.3056 0.723 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 B24 mock treatment -0.032 0.013386 0.0198 -0.045 0.047104 0.0676 0.105 0.14145 0.282 0.2133 0.7338 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C01 compound treatment 0.192 0.23739 0.3512 0.0 0.092104 0.1322 0.176 0.21245 0.4236 0.5237 0.9253 2069299 BPBio1_000749 CC1(C)CO[C@@H](CC(=O)O)CN1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C02 compound treatment -0.227 -0.18161 -0.2687 -0.625 -0.5329 -0.7649 -0.437 -0.40055 -0.7987 -1.0579 -0.9295 678 BPBio1_000750 NCC(CC(=O)O)c1ccc(Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C03 compound treatment -0.5 -0.45461 -0.6726 -0.588 -0.4959 -0.7118 -0.357 -0.32055 -0.6392 -1.1683 -0.999 1624 BPBio1_000751 CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C04 compound treatment -1.714 -1.6686 -2.4688 -1.0 -0.9079 -1.3032 -0.842 -0.80555 -1.6062 -3.1051 -0.9641 706 BPBio1_000752 Nc1ccc(cc1)S(=O)(=O)Nc2cnc3ccccc3n2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C05 compound treatment -0.946 -0.90061 -1.3325 -0.81 -0.7179 -1.0305 -0.556 -0.51955 -1.0359 -1.9624 -0.9923 3616771 BPBio1_000753 CC(=C)[C@H]1[C@H]2OC(=O)C1[C@]3(O)CC4O[C@]45C(=O)O[C@H]2[C@@]53C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C06 compound treatment -1.304 -1.2586 -1.8622 -0.812 -0.7199 -1.0334 -0.571 -0.53455 -1.0658 -2.2871 -0.9604 1149 BPBio1_000754 CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C07 compound treatment -1.273 -1.2276 -1.8163 -0.667 -0.5749 -0.8252 -0.75 -0.71355 -1.4228 -2.3465 -0.9576 1244 BPBio1_000755 C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C08 compound treatment -1.381 -1.3356 -1.9761 -0.765 -0.6729 -0.9659 -0.667 -0.63055 -1.2573 -2.4245 -0.957 3616810 BPBio1_000756 COCCc1ccc(OCC(O)CNC(C)C)cc1.O[C@H]([C@@H](O)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C09 compound treatment -1.091 -1.0456 -1.547 -1.125 -1.0329 -1.4827 -0.75 -0.71355 -1.4228 -2.5706 -0.9994 3187616 BPBio1_000757 C/C(=C(\CCOP(=O)(O)O)/SC(=O)c1ccccc1)/N(Cc2cnc(C)nc2N)C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C10 compound treatment -0.3 -0.25461 -0.3767 -0.316 -0.2239 -0.3214 -0.1 -0.063555 -0.1267 -0.4762 -0.9317 3187752 BPBio1_000758 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C11 compound treatment -0.217 -0.17161 -0.2539 -0.263 -0.1709 -0.2453 0.111 0.14745 0.294 -0.1185 -0.2579 3069534 BPBio1_000759 CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CCl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C12 compound treatment -0.367 -0.32161 -0.4758 -0.81 -0.7179 -1.0305 -0.895 -0.85855 -1.7119 -1.858 -0.9046 359 BPBio1_000760 FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C13 compound treatment -0.826 -0.78061 -1.155 -0.556 -0.4639 -0.6659 -0.722 -0.68555 -1.3669 -1.8405 -0.9639 3616772 BPBio1_000761 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(=O)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)O[C@H]5CC[C@@]6(C)[C@H](CC[C@@]7(C)[C@@]8(O)CC[C@H](C9=CC(=O)OC9)[C@@]8(C)[C@H](O)C[C@]67C)C5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C14 compound treatment -0.609 -0.56361 -0.8339 -0.312 -0.2199 -0.3157 -0.4 -0.36355 -0.7249 -1.0822 -0.9418 689 BPBio1_000762 Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(=O)O)s1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C15 compound treatment -0.95 -0.90461 -1.3384 -0.812 -0.7199 -1.0334 -0.6 -0.56355 -1.1237 -2.0181 -0.994 3103678 BPBio1_000763 N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)/NCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C16 compound treatment 0.0 0.045386 0.0672 -0.235 -0.1429 -0.2051 -0.312 -0.27555 -0.5494 -0.3969 -0.6723 3616811 BPBio1_000764 CC(C)CC(=O)O[C@H]1[C@@H](O[C@@H]2C[C@H]([C@H]3CC[C@]4(C[C@H]5CC[C@H]4[C@]3(C)C2)[C@@H](O)C5=C)C(=O)O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C17 compound treatment -0.476 -0.43061 -0.6371 -0.375 -0.2829 -0.4061 -0.143 -0.10655 -0.2125 -0.725 -0.9237 827 BPBio1_000765 CCCCC1(COC(=O)CCC(=O)O)C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C18 compound treatment 0.13 0.17539 0.2595 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.3203 0.9164 873 BPBio1_000766 Nc1nc(=O)c2N(C=O)C(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNc2[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C19 compound treatment 0.038 0.083386 0.1234 -0.429 -0.3369 -0.4836 -0.062 -0.025555 -0.051 -0.2374 -0.4732 3069535 BPBio1_000767 C(Nc1ncnc2nc[nH]c12)c3ccco3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C20 compound treatment -1.091 -1.0456 -1.547 -0.562 -0.4699 -0.6745 -0.5 -0.46355 -0.9243 -1.8163 -0.9439 953 BPBio1_000768 C[C@H](N)[C@H](O)c1ccc(O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C21 compound treatment 0.348 0.39339 0.582 0.188 0.2801 0.4021 0.059 0.095445 0.1903 0.6781 0.9256 3616773 BPBio1_000769 CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@H](C/C=C(\C)/C(O[C@H]4C[C@H](OC)C(O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C/6\CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@@]76O)C)O2)C=C[C@@H]1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C22 compound treatment -0.25 -0.20461 -0.3027 0.143 0.2351 0.3375 -0.056 -0.019555 -0.039 -0.0025 -0.0054 1531 BPBio1_000770 O=c1n([se]c2ccccc12)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C23 mock treatment 0.375 0.42039 0.622 -0.105 -0.012896 -0.0185 0.118 0.15445 0.3079 0.5262 0.7579 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 C24 mock treatment -0.143 -0.097614 -0.1444 0.381 0.4731 0.6791 0.158 0.19445 0.3877 0.5325 0.6697 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D01 compound treatment -1.172 -1.1266 -1.6669 -0.722 -0.6299 -0.9042 -0.706 -0.66955 -1.335 -2.2552 -0.9724 3189316 BPBio1_000771 COc1ccc(cc1)c2ccc(=N)n(CCCC(=O)O)n2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D02 compound treatment 0.333 0.37839 0.5598 -0.059 0.033104 0.0475 -0.294 -0.25755 -0.5135 0.0542 0.0712 3614719 BPBio1_000772 C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CC[C@@H]1C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D03 compound treatment -0.067 -0.021614 -0.032 0.333 0.4251 0.6102 0.571 0.60745 1.2112 1.0331 0.7616 3472295 BPBio1_000773 COc1c(O)cc2C(=O)OC3C(O)C(O)C(CO)OC3c2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D04 compound treatment -0.536 -0.49061 -0.7259 -0.833 -0.7409 -1.0635 -0.75 -0.71355 -1.4228 -1.8545 -0.9665 1022907 BPBio1_000774 CC(=O)c1cc2ccccc2oc1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D05 compound treatment -0.962 -0.91661 -1.3562 -0.217 -0.1249 -0.1793 -0.474 -0.43755 -0.8724 -1.3902 -0.8568 1446 BPBio1_000775 OC(COc1cccc2oc(cc(=O)c12)C(=O)O)COc3cccc4oc(cc(=O)c34)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D06 compound treatment -1.931 -1.8856 -2.7899 -1.316 -1.2239 -1.7568 -1.0 -0.96355 -1.9212 -3.7343 -0.9786 3616845 BPBio1_000776 OC[C@H]1OC(Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D07 compound treatment -1.536 -1.4906 -2.2054 -0.046 0.046104 0.0662 -0.783 -0.74655 -1.4886 -2.0945 -0.7869 3616827 BPBio1_000777 CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4OP(=O)(O)OC[C@H]4[C@H]3OC(=O)CCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D08 compound treatment -1.643 -1.5976 -2.3638 -1.261 -1.1689 -1.6779 -0.913 -0.87655 -1.7478 -3.3425 -0.9875 2776 BPBio1_000778 OC(=O)Cc1ccc(cc1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D09 compound treatment -0.691 -0.64561 -0.9552 -0.958 -0.8659 -1.243 -0.8 -0.76355 -1.5225 -2.1481 -0.983 3176931 BPBio1_000779 NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)C3=O)C(=O)O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D10 compound treatment -0.077 -0.031614 -0.0468 -0.231 -0.1389 -0.1994 0.0 0.036445 0.0727 -0.1002 -0.4609 1012530 BPBio1_000780 CCCCOC(=O)c1ccc(O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D11 compound treatment -0.129 -0.083614 -0.1237 -0.448 -0.3559 -0.5109 -0.1 -0.063555 -0.1267 -0.4395 -0.8129 717 BPBio1_000781 OC(=O)c1ccccc1OP(=O)(O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D12 compound treatment 0.583 0.62839 0.9297 0.321 0.4131 0.593 0.2 0.23645 0.4714 1.1513 0.96 1299 BPBio1_000782 Nc1ccc(cc1)C(=O)NCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D13 compound treatment -0.25 -0.20461 -0.3027 -0.474 -0.3819 -0.5482 -0.312 -0.27555 -0.5494 -0.8085 -0.9705 1102 BPBio1_000783 CC(C(=O)O)c1ccc(cc1)C(=O)c2cccs2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D14 compound treatment 0.633 0.67839 1.0037 0.278 0.3701 0.5313 0.25 0.28645 0.5711 1.216 0.9566 1231 BPBio1_000784 CC(C)C[C@H](NC(=O)C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D15 compound treatment -0.786 -0.74061 -1.0958 -0.19 -0.097896 -0.1405 -0.667 -0.63055 -1.2573 -1.4397 -0.8602 1047041 BPBio1_000785 OC1Cc2c(O)cc(O)cc2OC1c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D16 compound treatment 0.0 0.045386 0.0672 0.368 0.4601 0.6605 0.294 0.33045 0.6589 0.8005 0.8558 1258 BPBio1_000786 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCNCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D17 compound treatment 0.533 0.57839 0.8558 -0.444 -0.3519 -0.5051 -0.235 -0.19855 -0.3959 -0.0261 -0.0244 1555091 BPBio1_000787 CC(C)(C)NCC(O)COc1cccc2CC(O)C(O)Cc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D18 compound treatment -0.615 -0.56961 -0.8428 -0.143 -0.050896 -0.0731 -0.25 -0.21355 -0.4258 -0.7746 -0.8179 3059213 BPBio1_000788 COc1ccc(C(=O)c2ccccc2O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D19 compound treatment 0.036 0.081386 0.1204 0.47 0.5621 0.8069 0.095 0.13145 0.2621 0.6867 0.8014 3066 BPBio1_000789 CO[C@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D20 compound treatment -0.684 -0.63861 -0.9449 -0.292 -0.1999 -0.2869 0.0 0.036445 0.0727 -0.6692 -0.6759 3187899 BPBio1_000790 C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D21 compound treatment 0.521 0.56639 0.838 0.677 0.7691 1.104 0.577 0.61345 1.2231 1.8274 0.9886 856 BPBio1_000791 Cn1c(=O)n(C)c2nc[nH]c2c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D22 compound treatment 0.357 0.40239 0.5954 -0.179 -0.086896 -0.1247 -0.35 -0.31355 -0.6252 -0.0892 -0.1023 3616847 BPBio1_000792 C[N+]1(C)C2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D23 mock treatment 0.0 0.045386 0.0672 -0.129 -0.036896 -0.053 0.125 0.16145 0.3219 0.194 0.5826 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 D24 mock treatment 0.045 0.090386 0.1337 0.0 0.092104 0.1322 0.13 0.16645 0.3319 0.3452 0.9048 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E01 compound treatment -0.353 -0.30761 -0.4551 -0.111 -0.018896 -0.0271 0.118 0.15445 0.3079 -0.1006 -0.1829 2060389 BPBio1_000793 OC(=O)Cc1c[nH]cn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E02 compound treatment -1.158 -1.1126 -1.6462 -0.667 -0.5749 -0.8252 -0.467 -0.43055 -0.8585 -1.9225 -0.9462 1220 BPBio1_000794 CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E03 compound treatment -1.158 -1.1126 -1.6462 -0.812 -0.7199 -1.0334 -0.615 -0.57855 -1.1536 -2.2131 -0.9791 3069536 BPBio1_000795 OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E04 compound treatment -0.579 -0.53361 -0.7895 -0.5 -0.4079 -0.5855 -0.357 -0.32055 -0.6392 -1.1629 -0.9918 1000108 BPBio1_000796 NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E05 compound treatment 0.4 0.44539 0.659 -0.5 -0.4079 -0.5855 -0.429 -0.39255 -0.7827 -0.4095 -0.3474 3616774 BPBio1_000797 CN1C[C@@]2(C=C)C3CC4OC[C@@H]3[C@@H]1[C@H]2[C@@]45C(=O)Nc6ccccc65 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E06 compound treatment -0.158 -0.11261 -0.1666 -0.353 -0.2609 -0.3745 -0.316 -0.27955 -0.5574 -0.6342 -0.9167 799 BPBio1_000798 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E07 compound treatment -0.182 -0.13661 -0.2021 -0.316 -0.2239 -0.3214 -0.357 -0.32055 -0.6392 -0.6713 -0.903 3616775 BPBio1_000799 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]61CC[C@@H](C)CN6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E08 compound treatment -0.273 -0.22761 -0.3368 0.0 0.092104 0.1322 0.118 0.15445 0.3079 0.0597 0.1256 3187753 BPBio1_000800 C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E09 compound treatment -0.737 -0.69161 -1.0233 -0.353 -0.2609 -0.3745 -0.286 -0.24955 -0.4976 -1.0943 -0.9135 3616777 BPBio1_000801 CCN1C[C@]2(COC)CC[C@H](OC)[C@]3([C@@H]4C[C@H]5[C@H](OC)[C@@H]4[C@@]6(C[C@@H]5OC)OCO[C@]76[C@@H](O)[C@@H]32)C17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E10 compound treatment -0.053 -0.0076137 -0.0113 -0.056 0.036104 0.0518 -0.133 -0.096555 -0.1925 -0.0877 -0.4393 3187754 BPBio1_000802 CNCC(O)C(O)C(O)C(O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E11 compound treatment 0.19 0.23539 0.3483 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 0.2274 0.6372 3616778 BPBio1_000803 COc1c(OC[C@@H](O)C(C)(C)O)ccc2c(OC)c3ccoc3nc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E12 compound treatment 2.607 2.6524 2.2368 0.323 0.4151 0.5959 1.333 1.3694 2.3562 2.9958 0.907 3187755 BPBio1_000804 CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC2CCC(C(C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1OC3OC(C)C(OC4CC(C)(O)C(O)C(C)O4)C(C3O)N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E13 compound treatment 0.222 0.26739 0.3956 0.211 0.3031 0.4351 0.667 0.70345 1.4026 1.2894 0.8478 3187620 BPBio1_000805 C[C@H]1CCC[C@@H](C)N1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E14 compound treatment -0.053 -0.0076137 -0.0113 0.059 0.1511 0.2169 0.267 0.30345 0.605 0.468 0.7281 3069580 BPBio1_000806 C[N+]1(C)CCC(C1)OC(=O)C(O)(C2CCCC2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E15 compound treatment -0.25 -0.20461 -0.3027 -0.353 -0.2609 -0.3745 -0.214 -0.17755 -0.354 -0.5954 -0.9962 1540789 BPBio1_000807 COc1cc(=O)n(C)c2c(OCC(O)C(C)(C)O)cccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E16 compound treatment -0.1 -0.054614 -0.0808 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 -0.0544 -0.4865 3069581 BPBio1_000808 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E17 compound treatment 0.905 0.95039 1.4061 0.176 0.2681 0.3849 0.4 0.43645 0.8702 1.5365 0.905 1054505 BPBio1_000809 COc1ccc2c(OC)c3ccoc3nc2c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E18 compound treatment 0.867 0.91239 1.3499 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.9748 0.7105 3616814 BPBio1_000810 CC[C@]1(CC[C@@H](O1)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O2)[C@@H]4O[C@H](C[C@@H]4C)[C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E19 compound treatment 0.435 0.48039 0.7108 0.368 0.4601 0.6605 0.267 0.30345 0.605 1.141 0.9979 3616780 BPBio1_000811 C1CC[C@@H](NC1)c2cccnc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E20 compound treatment -0.261 -0.21561 -0.319 -0.312 -0.2199 -0.3157 0.056 0.092445 0.1843 -0.26 -0.5359 4338 BPBio1_000812 CCC(NC(C)C)C(O)c1ccc(O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E21 compound treatment -0.211 -0.16561 -0.245 0.176 0.2681 0.3849 0.133 0.16945 0.3379 0.2758 0.4858 193 BPBio1_000813 COc1cc2CCN(C)[C@H]3Cc4ccc(OC)c(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1OC)c32)cc67)cc5)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E22 compound treatment 0.048 0.093386 0.1382 -0.053 0.039104 0.0561 -0.067 -0.030555 -0.0609 0.077 0.478 1050972 BPBio1_000814 CC1(O)CCOC(=O)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E23 mock treatment -0.45 -0.40461 -0.5986 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.2273 -0.3682 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 E24 mock treatment 0.172 0.21739 0.3216 -0.053 0.039104 0.0561 -0.111 -0.074555 -0.1487 0.1323 0.3687 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F01 compound treatment 0.053 0.098386 0.1456 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.3001 0.8758 3614716 BPBio1_000815 Cc1ncsc1CCCl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F02 compound treatment -1.235 -1.1896 -1.7601 -0.824 -0.7319 -1.0506 -0.533 -0.49655 -0.9901 -2.1944 -0.964 3614720 BPBio1_000816 CC(C)(C)C1(COP2(=S)OC1)CO2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F03 compound treatment -1.25 -1.2046 -1.7823 -0.778 -0.6859 -0.9846 -0.687 -0.65055 -1.2971 -2.3464 -0.9719 3616829 BPBio1_000817 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c4ccccc4)C(=O)N2[C@H]1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F04 compound treatment -0.579 -0.53361 -0.7895 -0.667 -0.5749 -0.8252 -0.333 -0.29655 -0.5913 -1.2737 -0.9904 2732 BPBio1_000818 Cc1cc(=O)oc2cc(O)ccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F05 compound treatment -1.238 -1.1926 -1.7645 -0.812 -0.7199 -1.0334 -0.5 -0.46355 -0.9243 -2.149 -0.9576 1303 BPBio1_000819 C[N+]1(CCC2CC1)CC2OC(=O)C(O)(c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F06 compound treatment -1.318 -1.2726 -1.8829 -0.765 -0.6729 -0.9659 -0.5 -0.46355 -0.9243 -2.1784 -0.9433 1978 BPBio1_000820 OC(=O)/C=C/c1ccc(O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F07 compound treatment -0.9 -0.85461 -1.2644 -0.526 -0.4339 -0.6228 -0.4 -0.36355 -0.7249 -1.5081 -0.9515 1529 BPBio1_000821 COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F08 compound treatment -0.682 -0.63661 -0.9419 -0.312 -0.2199 -0.3157 -0.133 -0.096555 -0.1925 -0.8372 -0.8274 3069737 BPBio1_000822 CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F09 compound treatment -0.238 -0.19261 -0.285 -0.765 -0.6729 -0.9659 -0.667 -0.63055 -1.2573 -1.4481 -0.8989 1114 BPBio1_000823 NS(=O)(=O)c1cc2c(N=C(CSCc3ccccc3)NS2(=O)=O)cc1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F10 compound treatment 0.292 0.33739 0.4992 0.222 0.3141 0.4509 0.188 0.22445 0.4475 0.8069 0.9987 2743 BPBio1_000824 CC(C)(C(=O)c1cccnc1)c2cccnc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F11 compound treatment 0.087 0.13239 0.1959 0.05 0.1421 0.204 0.059 0.095445 0.1903 0.3407 0.9996 1000 BPBio1_000825 NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F12 compound treatment 0.031 0.076386 0.113 0.286 0.3781 0.5428 0.263 0.29945 0.5971 0.7233 0.8878 3202 BPBio1_000826 COc1ccccc1N2CCN(CCCNc3cc(=O)n(C)c(=O)n3C)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F13 compound treatment -0.211 -0.16561 -0.245 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 -0.169 -0.5983 1052436 BPBio1_000827 CCN(CC)CCc1nc(no1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F14 compound treatment -0.111 -0.065614 -0.0971 0.125 0.2171 0.3116 0.133 0.16945 0.3379 0.3189 0.6789 23081 BPBio1_000828 Fc1ccc(cc1)C(CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4)c5ccc(F)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F15 compound treatment -0.333 -0.28761 -0.4255 -0.185 -0.092896 -0.1333 -0.208 -0.17155 -0.3421 -0.5202 -0.9255 1397 BPBio1_000829 CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F16 compound treatment -0.053 -0.0076137 -0.0113 -0.187 -0.094896 -0.1362 0.0 0.036445 0.0727 -0.0432 -0.279 1472 BPBio1_000830 CC(C)Cc1ccc(cc1)[C@H](C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F17 compound treatment 0.318 0.36339 0.5376 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.5547 0.9015 3187885 BPBio1_000831 CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@](O)(CC)[C@H](C)O2)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc3ccc(C)c(O)c3C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F18 compound treatment -0.227 -0.18161 -0.2687 0.125 0.2171 0.3116 0.071 0.10745 0.2142 0.1485 0.3201 3187900 BPBio1_000832 CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(OC(=O)C)C#C)[C@@H]3CCC2=C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F19 compound treatment -1.05 -1.0046 -1.4864 -0.562 -0.4699 -0.6745 0.0 0.036445 0.0727 -1.2056 -0.7379 1519 BPBio1_000833 CC1(C)OC(=O)NC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F20 compound treatment -0.81 -0.76461 -1.1313 -0.437 -0.3449 -0.4951 -0.333 -0.29655 -0.5913 -1.2804 -0.9352 1440 BPBio1_000834 COc1ccc2cc(CCC(=O)C)ccc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F21 compound treatment -0.35 -0.30461 -0.4507 -0.562 -0.4699 -0.6745 -0.533 -0.49655 -0.9901 -1.2213 -0.9541 852 BPBio1_000835 CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F22 compound treatment 0.0 0.045386 0.0672 -0.722 -0.6299 -0.9042 -0.625 -0.58855 -1.1735 -1.1608 -0.7827 907434 BPBio1_000836 CNCCC(Oc1ccccc1OC)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F23 mock treatment -0.091 -0.045614 -0.0675 -0.35 -0.2579 -0.3702 0.0 0.036445 0.0727 -0.2107 -0.5499 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 F24 mock treatment -0.375 -0.32961 -0.4877 -0.524 -0.4319 -0.62 -0.158 -0.12155 -0.2424 -0.7794 -0.9446 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G01 compound treatment -0.375 -0.32961 -0.4877 -0.444 -0.3519 -0.5051 -0.412 -0.37555 -0.7488 -1.0055 -0.9796 399 BPBio1_000837 Nc1nc2ccc(OC(F)(F)F)cc2s1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G02 compound treatment 0.136 0.18139 0.2684 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.5821 0.9871 3684 BPBio1_000838 OC(=O)C1=CCCNC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G03 compound treatment 0.952 0.99739 1.4757 0.375 0.4671 0.6705 0.133 0.16945 0.3379 1.4342 0.8662 3129 BPBio1_000839 CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G04 compound treatment -0.87 -0.82461 -1.2201 -0.437 -0.3449 -0.4951 -0.357 -0.32055 -0.6392 -1.3593 -0.9287 3480633 BPBio1_000840 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G05 compound treatment -0.5 -0.45461 -0.6726 -0.471 -0.3789 -0.5439 -0.143 -0.10655 -0.2125 -0.825 -0.9262 1025381 BPBio1_000841 COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G06 compound treatment 0.619 0.66439 0.983 1.188 1.2801 1.6859 1.067 1.1034 2.1317 2.7716 0.959 1404 BPBio1_000842 Nc1ccc(N=Nc2ccccc2)c(N)n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G07 compound treatment -0.783 -0.73761 -1.0913 0.0 0.092104 0.1322 -0.312 -0.27555 -0.5494 -0.871 -0.7087 3616781 BPBio1_000843 CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]2[C@H](OC(=O)C)[C@@]5(OCO[C@]65C[C@H](OC)[C@H]7C[C@]4(O)[C@@H]6[C@H]7OC)C13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G08 compound treatment -1.217 -1.1716 -1.7335 -0.437 -0.3449 -0.4951 -0.533 -0.49655 -0.9901 -1.8583 -0.9035 1451 BPBio1_000844 CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G09 compound treatment -0.348 -0.30261 -0.4477 -0.412 -0.3199 -0.4592 -0.312 -0.27555 -0.5494 -0.8408 -0.9956 1182082 BPBio1_000845 Cn1c(cc(=O)c2ccccc12)c3ccc4OCOc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G10 compound treatment -0.222 -0.17661 -0.2613 -0.227 -0.1349 -0.1936 -0.556 -0.51955 -1.0359 -0.8608 -0.7928 1438 BPBio1_000846 CC(C(=O)O)c1cccc(Oc2ccccc2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G11 compound treatment -0.16 -0.11461 -0.1696 -0.111 -0.018896 -0.0271 0.176 0.21245 0.4236 0.131 0.2866 3616783 BPBio1_000847 CN1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5OCOc5cc4[C@H]3[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G12 compound treatment -0.741 -0.69561 -1.0292 -0.042 0.050104 0.0719 0.0 0.036445 0.0727 -0.5107 -0.4938 963 BPBio1_000848 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G13 compound treatment -0.111 -0.065614 -0.0971 0.176 0.2681 0.3849 0.176 0.21245 0.4236 0.4107 0.7075 3187623 BPBio1_000849 CC=C(C)C(=O)OC1[C@H](OC(=O)C)C2(CO)[C@H](O)C[C@]3(C)C(=CCC4C5(C)CCC(OC6OC([C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)[C@H](O)C6O[C@H]8OC(CO)[C@H](O)[C@H](O)C8O)C(=O)O)[C@](C)(CO)C5CCC43C)C2CC1(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G14 compound treatment -0.667 -0.62161 -0.9197 -0.437 -0.3449 -0.4951 -0.437 -0.40055 -0.7987 -1.2779 -0.9719 1138 BPBio1_000850 CC/C(=C(/CC)\c1ccc(O)cc1)/c2ccc(O)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G15 compound treatment -1.095 -1.0496 -1.553 -1.0 -0.9079 -1.3032 -0.6 -0.56355 -1.1237 -2.2978 -0.9913 829 BPBio1_000851 CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G16 compound treatment -0.045 3.8632E-4 6.0E-4 -0.2 -0.1079 -0.1549 -0.071 -0.034555 -0.0689 -0.1289 -0.7602 3057880 BPBio1_000852 COc1ccc(cc1)C(=C(c2ccc(OC)cc2)c3ccc(OC)cc3)Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G17 compound treatment -0.905 -0.85961 -1.2718 1.647 1.7391 1.9097 -0.429 -0.39255 -0.7827 -0.0836 -0.0345 1115322 BPBio1_000853 COc1ccn(C)c(=O)c1C#N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G18 compound treatment 0.273 0.31839 0.4711 0.176 0.2681 0.3849 0.067 0.10345 0.2063 0.6133 0.9548 3616815 BPBio1_000854 NC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G19 compound treatment 0.0 0.045386 0.0672 -0.062 0.030104 0.0432 -0.187 -0.15055 -0.3002 -0.1096 -0.3528 3616785 BPBio1_000855 CCN1C[C@]2(COC)CC[C@H](O)[C@]3([C@@H]4C[C@H]5[C@H](OC)[C@@H]4[C@](O)(C[C@@H]5OC)[C@@]6(O)[C@@H](OC)[C@@H]32)C16 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G20 compound treatment -0.292 -0.24661 -0.3649 -0.353 -0.2609 -0.3745 -0.5 -0.46355 -0.9243 -0.9605 -0.9045 1094620 BPBio1_000856 CC(C[N+](C)(C)C)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G21 compound treatment -0.875 -0.82961 -1.2275 -0.118 -0.025896 -0.0372 -0.062 -0.025555 -0.051 -0.7596 -0.618 3616786 BPBio1_000857 C/C=C\1/C[N+]2(C)CCC34[C@@H]2C[C@@H]1C(=C4Nc5ccccc53)C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G22 compound treatment -0.054 -0.0086137 -0.0127 -0.167 -0.074896 -0.1075 -0.476 -0.43955 -0.8764 -0.5754 -0.6516 1246 BPBio1_000858 CC[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G23 mock treatment 0.154 0.19939 0.295 -0.222 -0.1299 -0.1865 -0.059 -0.022555 -0.045 0.0367 0.1043 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 G24 mock treatment -0.481 -0.43561 -0.6445 0.045 0.1371 0.1968 0.158 0.19445 0.3877 -0.0346 -0.0446 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H01 compound treatment -0.346 -0.30061 -0.4448 -0.5 -0.4079 -0.5855 -0.25 -0.21355 -0.4258 -0.8407 -0.9894 962 BPBio1_000859 CCC1(C(=O)NCNC1=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H02 compound treatment -0.074 -0.028614 -0.0423 -0.111 -0.018896 -0.0271 -0.176 -0.13955 -0.2783 -0.2008 -0.71 1008060 BPBio1_000860 C1CCc2nnnn2CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H03 compound treatment 7.393 7.4384 2.8131 6.286 6.3781 2.6769 5.158 5.1944 3.5528 5.2209 0.9919 1452 BPBio1_000861 CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H04 compound treatment -0.385 -0.33961 -0.5025 -0.684 -0.5919 -0.8496 -0.529 -0.49255 -0.9821 -1.3477 -0.9678 3616848 BPBio1_000862 CC(C)NC[C@@H](O)c1ccc(O)c(O)c1.O[C@H]([C@@H](O)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H05 compound treatment -0.926 -0.88061 -1.3029 -0.765 -0.6729 -0.9659 -0.368 -0.33155 -0.6611 -1.6916 -0.9658 1189 BPBio1_000863 CO[C@]1(NC(=O)Cc2cccs2)[C@H]3SCC(=C(N3C1=O)C(=O)O)COC(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H06 compound treatment -0.542 -0.49661 -0.7348 -0.577 -0.4849 -0.696 -0.417 -0.38055 -0.7588 -1.2642 -0.9994 1001471 BPBio1_000864 Oc1ccc(OCc2ccccc2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H07 compound treatment 0.172 0.21739 0.3216 0.031 0.1231 0.1767 -0.381 -0.34455 -0.687 -0.1089 -0.1398 1000080 BPBio1_000865 ClCCNP1(=O)OCCCN1CCCl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H08 compound treatment -0.195 -0.14961 -0.2214 -0.25 -0.1579 -0.2267 0.042 0.078445 0.1564 -0.1684 -0.4765 1025776 BPBio1_000866 Nc1ccccc1S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H09 compound treatment -0.814 -0.76861 -1.1372 0.129 0.2211 0.3174 0.077 0.11345 0.2262 -0.3427 -0.2851 3616830 BPBio1_000867 CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H10 compound treatment -0.22 -0.17461 -0.2584 0.107 0.1991 0.2858 -0.095 -0.058555 -0.1168 -0.0516 -0.1281 3060043 BPBio1_000868 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H11 compound treatment 0.03 0.075386 0.1115 -0.242 -0.1499 -0.2152 -0.185 -0.14855 -0.2962 -0.2308 -0.6032 1232 BPBio1_000869 OC1=C(O)C(=O)C(=C(O)C1=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H12 compound treatment -0.152 -0.10661 -0.1577 -0.2 -0.1079 -0.1549 0.083 0.11945 0.2382 -0.043 -0.1323 907370 BPBio1_000870 CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H13 compound treatment -1.074 -1.0286 -1.5219 -0.611 -0.5189 -0.7449 -0.4 -0.36355 -0.7249 -1.7272 -0.9372 1029 BPBio1_000871 CC(C(=O)O)c1ccc(cc1)N2Cc3ccccc3C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H14 compound treatment -0.833 -0.78761 -1.1653 -0.842 -0.7499 -1.0764 -0.647 -0.61055 -1.2174 -1.9971 -0.9987 117 BPBio1_000872 CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H15 compound treatment -0.931 -0.88561 -1.3103 -0.619 -0.5269 -0.7563 0.158 0.19445 0.3877 -0.9693 -0.6206 1276 BPBio1_000873 CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O)OC(=O)CCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H16 compound treatment -0.12 -0.074614 -0.1104 0.0 0.092104 0.1322 0.353 0.38945 0.7765 0.4609 0.5795 1000135 BPBio1_000874 CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H17 compound treatment -0.333 -0.28761 -0.4255 0.211 0.3031 0.4351 0.0 0.036445 0.0727 0.0475 0.0774 3187887 BPBio1_000875 CC(CN(C(=O)C)c1c(I)cc(I)c(N)c1I)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H18 compound treatment -0.784 -0.73861 -1.0928 -0.4 -0.3079 -0.442 -0.273 -0.23655 -0.4717 -1.1584 -0.9124 115 BPBio1_000876 COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC(C)C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H19 compound treatment -0.034 0.011386 0.0168 0.37 0.4621 0.6633 0.095 0.13145 0.2621 0.544 0.7625 1670 BPBio1_000877 Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H20 compound treatment 0.737 0.78239 1.1576 0.583 0.6751 0.9691 0.292 0.32845 0.6549 1.6059 0.9759 3221506 BPBio1_000878 CCC(C)C(N)C1=NC(CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H21 compound treatment -1.071 -1.0256 -1.5175 -0.333 -0.2409 -0.3458 -0.13 -0.093555 -0.1865 -1.1834 -0.755 727 BPBio1_000879 CCN(CC)C(C)CN1c2ccccc2Sc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H22 compound treatment -0.205 -0.15961 -0.2362 -0.167 -0.074896 -0.1075 -0.095 -0.058555 -0.1168 -0.2658 -0.9342 3616849 BPBio1_000880 O[C@@H]1CCCC[C@H]1N2CCC(CC2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H23 mock treatment -0.5 -0.45461 -0.6726 -0.562 -0.4699 -0.6745 -0.259 -0.22255 -0.4438 -1.034 -0.9839 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 H24 mock treatment 0.0 0.045386 0.0672 -0.235 -0.1429 -0.2051 -0.261 -0.22455 -0.4477 -0.3382 -0.6803 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I01 compound treatment 0.15 0.19539 0.2891 0.158 0.2501 0.359 -0.222 -0.18555 -0.37 0.1606 0.2717 3061090 BPBio1_000881 OC(=O)C1CCCN(CCC=C(c2ccccc2)c3ccccc3)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I02 compound treatment 0.053 0.098386 0.1456 0.059 0.1511 0.2169 -0.067 -0.030555 -0.0609 0.1741 0.6491 774 BPBio1_000882 OC(=O)C1=CCNCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I03 compound treatment 0.105 0.15039 0.2225 -0.588 -0.4959 -0.7118 -0.571 -0.53455 -1.0658 -0.8979 -0.6902 3069541 BPBio1_000883 C[C@H]1[C@H]2[C@H](OC1=O)[C@H]3C(=CC(=O)C3=C(C)C[C@@H]2O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I04 compound treatment -0.316 -0.27061 -0.4004 -0.375 -0.2829 -0.4061 -0.267 -0.23055 -0.4597 -0.731 -0.998 1429 BPBio1_000884 CCCCOC(=O)c1ccc(N)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I05 compound treatment 0.2 0.24539 0.3631 -0.059 0.033104 0.0475 0.067 0.10345 0.2063 0.3561 0.8474 3616789 BPBio1_000885 CC[N+]1(C)[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H]3CCC(C(=O)OC4C[C@@H]5CC[C@H](C4)[N+]5(C)CC)(c6ccccc6)c7ccccc37 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I06 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.143 -0.10655 -0.2125 -0.0076 -0.0292 867 BPBio1_000886 Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I07 compound treatment -0.136 -0.090614 -0.1341 -0.562 -0.4699 -0.6745 -0.333 -0.29655 -0.5913 -0.8082 -0.8911 3173628 BPBio1_000887 CN1C(C)(C)CCCC1(C)C.OC(C(O)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I08 compound treatment -0.348 -0.30261 -0.4477 -0.176 -0.083896 -0.1204 -0.125 -0.088555 -0.1766 -0.43 -0.8666 1001 BPBio1_000888 CN(C)CCOC(=O)COc1ccc(Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I09 compound treatment 3.158 3.2034 2.3603 9.313 9.4051 2.8369 5.8 5.8364 3.6331 5.0982 0.9845 3616793 BPBio1_000889 CO[C@H](C)C(O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I10 compound treatment 0.4 0.44539 0.659 0.158 0.2501 0.359 0.313 0.34945 0.6968 0.99 0.9668 3069584 BPBio1_000890 [O-][N+](=O)c1ccc(/C=N/N2CC(CN3CCOCC3)OC2=O)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I11 compound treatment -0.45 -0.40461 -0.5986 0.053 0.1451 0.2083 0.375 0.41145 0.8204 0.2483 0.2395 3616795 BPBio1_000891 C1CN[C@H]2[C@@H](C1)C3CCC2[C@H]4N3CCc5c4[nH]c6ccccc56 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I12 compound treatment -0.407 -0.36161 -0.535 -0.5 -0.4079 -0.5855 -0.333 -0.29655 -0.5913 -0.9883 -0.999 837 BPBio1_000892 CCOc1ccc2NC(C)(C)C=C(C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I13 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 3069543 BPBio1_000893 O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H](C32)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I14 compound treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.43 0.8439 2575 BPBio1_000894 CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I15 compound treatment 0.05 0.095386 0.1411 -0.375 -0.2829 -0.4061 -0.214 -0.17755 -0.354 -0.3574 -0.6417 3616797 BPBio1_000895 CCN1C[C@]2(C)CC[C@H](O)[C@]3([C@@H]4C[C@H]5C(O)[C@@H]4[C@](O)(C[C@@H]5OC)[C@H]6C[C@@H]32)C61 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I16 compound treatment -0.05 -0.0046137 -0.0068 -0.25 -0.1579 -0.2267 -0.357 -0.32055 -0.6392 -0.5038 -0.7429 3187758 BPBio1_000896 NC(=N)NCC1COC2(CCCCC2)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I17 compound treatment -0.136 -0.090614 -0.1341 0.059 0.1511 0.2169 0.188 0.22445 0.4475 0.3062 0.5945 3187745 BPBio1_000897 C[C@@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]2CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I18 compound treatment -0.077 -0.031614 -0.0468 -0.125 -0.032896 -0.0472 0.143 0.17945 0.3578 0.1523 0.4185 3616817 BPBio1_000898 Nc1ncnc2n(cnc12)C3O[C@H](CO)[C@@H](O)[C@@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I19 compound treatment -0.333 -0.28761 -0.4255 -0.133 -0.040896 -0.0587 0.0 0.036445 0.0727 -0.2376 -0.5454 3616800 BPBio1_000899 CO[C@H]1C=C2CCN(C)[C@H]2C3[C@@H]1OC(=O)c4cc5OCOc5cc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I20 compound treatment -0.125 -0.079614 -0.1178 0.05 0.1421 0.204 0.0 0.036445 0.0727 0.0917 0.3721 1094 BPBio1_000900 COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I21 compound treatment -0.35 -0.30461 -0.4507 0.167 0.2591 0.3719 0.214 0.25045 0.4994 0.2428 0.3159 3616802 BPBio1_000901 CCN1C[C@]2(C)CC[C@H](O)[C@]3([C@@H]2C[C@H]4C13)[C@@H]5C[C@H](O)[C@H]6C[C@]45[C@H](O)C6=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I22 compound treatment -0.762 -0.71661 -1.0603 0.5 0.5921 0.8499 -0.25 -0.21355 -0.4258 -0.3673 -0.2579 888 BPBio1_000902 CC(C)[N+](C)(CCC(C(=O)N)(c1ccccc1)c2ccccc2)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I23 mock treatment -0.5 -0.45461 -0.6726 0.368 0.4601 0.6605 0.125 0.16145 0.3219 0.1788 0.1795 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 I24 mock treatment -0.379 -0.33361 -0.4936 0.0 0.092104 0.1322 -0.118 -0.081555 -0.1626 -0.3025 -0.5642 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J01 compound treatment 0.2 0.24539 0.3631 0.0 0.092104 0.1322 0.176 0.21245 0.4236 0.5305 0.9253 3614717 BPBio1_000903 NCCn1oc(=O)[nH]c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J02 compound treatment -0.35 -0.30461 -0.4507 -0.353 -0.2609 -0.3745 0.133 0.16945 0.3379 -0.2814 -0.416 3614721 BPBio1_000904 OC/C=C/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J03 compound treatment 3.5 3.5454 2.4235 3.0 3.0921 2.2932 2.087 2.1234 2.7979 4.3386 0.9964 3187888 BPBio1_000905 O=C1OC2(C[C@H]3C=CC2=C1)[C@H]4CCCCN34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J04 compound treatment 5.0 5.0454 2.6247 3.2 3.2921 2.3311 11.667 11.703 4.0321 5.1891 0.9706 1637 BPBio1_000906 CN/C(=C/[N+](=O)[O-])/NCCSCc1csc(CN(C)C)n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J05 compound treatment -1.19 -1.1446 -1.6935 -0.625 -0.5329 -0.7649 -0.286 -0.24955 -0.4976 -1.7067 -0.8872 3044756 BPBio1_000907 CC(CN(C)C)CN1c2ccccc2Sc3ccccc13.OC(C(O)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J06 compound treatment -0.952 -0.90661 -1.3414 -0.647 -0.5549 -0.7965 -0.357 -0.32055 -0.6392 -1.6033 -0.951 3188017 BPBio1_000908 S=C(NC1CCCCC1)N2CCC(CC2)C3C=NC=N3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J07 compound treatment -0.857 -0.81161 -1.2008 -0.4 -0.3079 -0.442 -0.143 -0.10655 -0.2125 -1.0711 -0.8258 3187889 BPBio1_000909 CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J08 compound treatment -1.0 -0.95461 -1.4124 -0.25 -0.1579 -0.2267 -0.333 -0.29655 -0.5913 -1.2877 -0.8319 3061617 BPBio1_000910 OC(CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J09 compound treatment -0.4 -0.35461 -0.5247 -0.882 -0.7899 -1.1339 -0.687 -0.65055 -1.2971 -1.7065 -0.9475 1057 BPBio1_000911 OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J10 compound treatment -0.2 -0.15461 -0.2288 -0.167 -0.074896 -0.1075 -0.375 -0.33855 -0.675 -0.5839 -0.81 1000092 BPBio1_000912 COc1ccc(cc1OC2CCCC2)C3CNC(=O)C3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J11 compound treatment -0.435 -0.38961 -0.5765 -0.222 -0.1299 -0.1865 -0.235 -0.19855 -0.3959 -0.669 -0.9244 3074401 BPBio1_000913 CN(C)CCCO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J12 compound treatment -0.667 -0.62161 -0.9197 -0.5 -0.4079 -0.5855 -0.3 -0.26355 -0.5255 -1.1724 -0.9687 1007994 BPBio1_000914 CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c2ncccn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J13 compound treatment 0.35 0.39539 0.585 -0.556 -0.4639 -0.6659 -0.444 -0.40755 -0.8126 -0.5159 -0.429 2710 BPBio1_000915 COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J14 compound treatment -0.19 -0.14461 -0.214 -0.235 -0.1429 -0.2051 -0.4 -0.36355 -0.7249 -0.6605 -0.8434 3060036 BPBio1_000916 C1CN=C(N1)C2COc3ccccc3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J15 compound treatment -0.25 -0.20461 -0.3027 0.231 0.3231 0.4638 -0.158 -0.12155 -0.2424 -0.0469 -0.0776 3452 BPBio1_000917 CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J16 compound treatment 0.789 0.83439 1.2345 1.308 1.4001 1.7522 0.583 0.61945 1.2351 2.4375 0.9853 2844 BPBio1_000918 CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J17 compound treatment -0.667 -0.62161 -0.9197 -0.6 -0.5079 -0.7291 -0.154 -0.11755 -0.2344 -1.0872 -0.9085 3487254 BPBio1_000919 CC(=O)N(CC(O)CN(C(=O)C)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J18 compound treatment -0.619 -0.57361 -0.8487 -0.353 -0.2609 -0.3745 -0.071 -0.034555 -0.0689 -0.746 -0.802 1765 BPBio1_000920 CC1(C)NC(=O)N(C1=O)c2ccc([N+](=O)[O-])c(c2)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J19 compound treatment -0.286 -0.24061 -0.356 -0.308 -0.2159 -0.3099 -0.143 -0.10655 -0.2125 -0.5071 -0.9797 3069696 BPBio1_000921 CN(C)[C@H]1C2CC3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)NCN4CCCC4)C(=O)c5c(O)cccc5[C@@]3(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J20 compound treatment -0.455 -0.40961 -0.606 -0.312 -0.2199 -0.3157 -0.133 -0.096555 -0.1925 -0.6433 -0.9061 3172846 BPBio1_000922 NC(CO)(CO)CO.OC(=O)C1CCn2c(ccc12)C(=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J21 compound treatment -0.524 -0.47861 -0.7081 -0.687 -0.5949 -0.8539 -0.625 -0.58855 -1.1735 -1.5794 -0.978 1405 BPBio1_000923 C[C@@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]2CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J22 compound treatment -1.238 -1.1926 -1.7645 -0.944 -0.8519 -1.2229 -0.75 -0.71355 -1.4228 -2.5462 -0.9886 4487 BPBio1_000924 CNCCCC1c2ccccc2C=Cc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J23 mock treatment -0.348 -0.30261 -0.4477 -0.211 -0.1189 -0.1707 -0.312 -0.27555 -0.5494 -0.6742 -0.9249 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 J24 mock treatment -1.903 -1.8576 -2.7484 -0.6 -0.5079 -0.7291 -0.421 -0.38455 -0.7668 -2.4504 -0.832 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K01 compound treatment -0.5 -0.45461 -0.6726 -0.353 -0.2609 -0.3745 -0.437 -0.40055 -0.7987 -1.0657 -0.9607 1002022 BPBio1_000925 NC(CCC(=O)O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K02 compound treatment 1.583 1.6284 1.8865 0.529 0.6211 0.8916 1.0 1.0364 2.0666 2.7971 0.9524 2178 BPBio1_000926 NCc1cc(O)no1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K03 compound treatment -0.905 -0.85961 -1.2718 -0.562 -0.4699 -0.6745 -0.133 -0.096555 -0.1925 -1.2349 -0.8502 3616804 BPBio1_000927 COc1cc(ccc1O)C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K04 compound treatment -0.478 -0.43261 -0.6401 0.0 0.092104 0.1322 0.071 0.10745 0.2142 -0.1695 -0.2465 3187759 BPBio1_000928 CCC(=O)OCC(=O)C1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K05 compound treatment -1.091 -1.0456 -1.547 -0.824 -0.7319 -1.0506 -0.571 -0.53455 -1.0658 -2.1151 -0.9826 3480066 BPBio1_000929 CN(C)CCCC1(OCc2cc(C#N)ccc21)c3ccc(F)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K06 compound treatment 0.045 0.090386 0.1337 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 0.0977 0.6236 1499 BPBio1_000930 Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K07 compound treatment -0.043 0.0023863 0.0035 -0.062 0.030104 0.0432 -0.133 -0.096555 -0.1925 -0.0842 -0.4265 1047 BPBio1_000931 CN(C)CCCN1c2ccccc2Sc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K08 compound treatment -0.609 -0.56361 -0.8339 -0.167 -0.074896 -0.1075 -0.187 -0.15055 -0.3002 -0.7168 -0.8029 3069624 BPBio1_000932 CC[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]2CC[C@@]1(O)C#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K09 compound treatment -0.12 -0.074614 -0.1104 0.111 0.2031 0.2915 0.063 0.099445 0.1983 0.2191 0.5929 1177 BPBio1_000933 Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K10 compound treatment 0.31 0.35539 0.5258 -0.389 -0.2969 -0.4262 -0.571 -0.53455 -1.0658 -0.5578 -0.4418 3187760 BPBio1_000934 CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]31C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K11 compound treatment -0.5 -0.45461 -0.6726 0.167 0.2591 0.3719 0.176 0.21245 0.4236 0.071 0.0809 1463 BPBio1_000935 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K12 compound treatment -1.939 -1.8936 -2.8017 -1.381 -1.2889 -1.8502 -1.045 -1.0086 -2.011 -3.8468 -0.9829 934 BPBio1_000936 Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K13 compound treatment -1.0 -0.95461 -1.4124 -0.72 -0.6279 -0.9013 -0.625 -0.58855 -1.1735 -2.0134 -0.9842 1424515 BPBio1_000937 CCN1C(=O)NC(C1=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K14 compound treatment -0.773 -0.72761 -1.0765 -0.687 -0.5949 -0.8539 -0.562 -0.52555 -1.0479 -1.7196 -0.9951 896 BPBio1_000938 COc1ccccc1OCC(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K15 compound treatment -0.5 -0.45461 -0.6726 -0.467 -0.3749 -0.5381 -0.357 -0.32055 -0.6392 -1.0681 -0.9957 3069570 BPBio1_000939 C[C@@]12CCC3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K16 compound treatment -0.261 -0.21561 -0.319 -0.187 -0.094896 -0.1362 0.0 0.036445 0.0727 -0.2209 -0.6232 1324 BPBio1_000940 CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K17 compound treatment -1.348 -1.3026 -1.9273 -0.889 -0.7969 -1.1439 -0.786 -0.74955 -1.4945 -2.636 -0.9786 1444 BPBio1_000941 C1CN=C(N1)C2CCCc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K18 compound treatment -0.818 -0.77261 -1.1431 -0.467 -0.3749 -0.5381 -0.214 -0.17755 -0.354 -1.1751 -0.8956 1338 BPBio1_000942 CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K19 compound treatment -0.273 -0.22761 -0.3368 -0.312 -0.2199 -0.3157 0.0 0.036445 0.0727 -0.3347 -0.7163 1070 BPBio1_000943 CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K20 compound treatment -1.217 -1.1716 -1.7335 -0.545 -0.4529 -0.6501 -0.375 -0.33855 -0.675 -1.7659 -0.8961 1533 BPBio1_000944 Cc1cc(CC(=O)O)n(C)c1C(=O)c2ccc(Cl)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K21 compound treatment -1.192 -1.1466 -1.6965 -0.389 -0.2969 -0.4262 -0.3 -0.26355 -0.5255 -1.5289 -0.8371 1000312 BPBio1_000945 CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K22 compound treatment -0.107 -0.061614 -0.0912 -0.706 -0.6139 -0.8812 -0.632 -0.59555 -1.1875 -1.247 -0.8417 956 BPBio1_000946 CCn1nc(C(=O)O)c(=O)c2cc3OCOc3cc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K23 mock treatment -0.037 0.0083863 0.0124 -1.111 -1.0189 -1.4626 -0.5 -0.46355 -0.9243 -1.3709 -0.7923 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 K24 mock treatment -0.353 -0.30761 -0.4551 -0.381 -0.2889 -0.4147 -0.217 -0.18055 -0.36 -0.71 -0.9955 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L01 compound treatment 0.04 0.085386 0.1263 -0.882 -0.7899 -1.1339 -0.533 -0.49655 -0.9901 -1.1533 -0.7635 2060391 BPBio1_000947 OC1/C(=C/C(=O)O)/CCCc2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L02 compound treatment 0.208 0.25339 0.3749 0.105 0.1971 0.2829 0.125 0.16145 0.3219 0.5657 0.9934 907433 BPBio1_000948 OC(=O)C1=CCCN(CCON=C(c2ccccc2)c3ccccc3)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L03 compound treatment -1.607 -1.5616 -2.3105 -1.0 -0.9079 -1.3032 -0.579 -0.54255 -1.0818 -2.711 -0.9463 3197 BPBio1_000949 Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L04 compound treatment -0.852 -0.80661 -1.1934 -0.667 -0.5749 -0.8252 -0.368 -0.33155 -0.6611 -1.5472 -0.9703 1677 BPBio1_000950 CC(C)c1cccc(C(C)C)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L05 compound treatment -0.645 -0.59961 -0.8872 -0.737 -0.6449 -0.9257 -0.471 -0.43455 -0.8665 -1.5469 -0.9996 3187892 BPBio1_000951 C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)C3(O)C(=C2C(=O)c4c(O)cccc14)O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L06 compound treatment 0.005 0.050386 0.0745 -0.316 -0.2239 -0.3214 -0.056 -0.019555 -0.039 -0.165 -0.4967 3560914 BPBio1_000952 CCN1CCC[C@H]1CNC(=O)c2c(O)c(CC)cc(Cl)c2OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L07 compound treatment -0.167 -0.12161 -0.1799 -0.13 -0.037896 -0.0544 0.0 0.036445 0.0727 -0.0933 -0.4631 1000323 BPBio1_000953 N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L08 compound treatment -0.417 -0.37161 -0.5498 0.217 0.3091 0.4437 0.0 0.036445 0.0727 -0.0193 -0.0272 962 BPBio1_000954 CCC1(C(=O)NCNC1=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L09 compound treatment -0.55 -0.50461 -0.7466 0.407 0.4991 0.7164 0.0 0.036445 0.0727 0.0245 0.0237 3616837 BPBio1_000955 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)/[C@H](C)[C@@H](O)[C@]1(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L10 compound treatment -0.143 -0.097614 -0.1444 0.424 0.5161 0.7408 0.043 0.079445 0.1584 0.4358 0.5651 1910 BPBio1_000956 Nc1nc(=O)[nH]cc1F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L11 compound treatment -0.341 -0.29561 -0.4374 -0.167 -0.074896 -0.1075 -0.208 -0.17155 -0.3421 -0.5121 -0.9054 1000270 BPBio1_000957 CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L12 compound treatment -1.333 -1.2876 -1.9051 -0.49 -0.3979 -0.5712 -0.81 -0.77355 -1.5424 -2.3202 -0.9219 3069740 BPBio1_000958 C[C@]1(N[C@H]2Cc3ccccc31)c4ccccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L13 compound treatment -1.759 -1.7136 -2.5354 -1.167 -1.0749 -1.543 -0.941 -0.90455 -1.8036 -3.3959 -0.9778 865 BPBio1_000959 Cc1ccc(cc1)C(=O)c2ccc(CC(=O)O)n2C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L14 compound treatment -1.375 -1.3296 -1.9672 -1.167 -1.0749 -1.543 -0.882 -0.84555 -1.686 -3.0 -0.9949 3616850 BPBio1_000960 C[N+](C)(CCOc1ccccc1)Cc2ccccc2.OC(=O)c1cc2ccccc2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L15 compound treatment -1.615 -1.5696 -2.3223 -0.895 -0.8029 -1.1525 -0.632 -0.59555 -1.1875 -2.6918 -0.944 3069698 BPBio1_000961 CC(C)(C)NC[C@@H](O)COc1cccc2C(=O)CCCc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L16 compound treatment -0.448 -0.40261 -0.5957 -0.421 -0.3289 -0.4721 -0.261 -0.22455 -0.4477 -0.875 -0.9919 3069741 BPBio1_000962 CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L17 compound treatment -0.323 -0.27761 -0.4107 -0.1 -0.0078959 -0.0113 -0.211 -0.17455 -0.348 -0.4446 -0.8257 1215118 BPBio1_000963 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L18 compound treatment 0.099 0.14439 0.2136 0.158 0.2501 0.359 -0.105 -0.068555 -0.1367 0.2517 0.5726 1095 BPBio1_000964 NC(CO)C(=O)NNCc1ccc(O)c(O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L19 compound treatment -0.1 -0.054614 -0.0808 -0.166 -0.073896 -0.1061 -0.143 -0.10655 -0.2125 -0.2306 -0.9191 3616839 BPBio1_000965 CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(c2ccc(F)cc2)c3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L20 compound treatment -0.725 -0.67961 -1.0055 -0.391 -0.2989 -0.4291 -0.083 -0.046555 -0.0928 -0.8818 -0.8037 2685 BPBio1_000966 OC(=O)c1c(I)cc(I)c(NC(=O)CCCCC(=O)Nc2c(I)cc(I)c(C(=O)O)c2I)c1I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L21 compound treatment -1.073 -1.0276 -1.5204 -1.185 -1.0929 -1.5688 -0.423 -0.38655 -0.7708 -2.2286 -0.962 3069699 BPBio1_000967 C[C@@H]1NC(=O)NC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L22 compound treatment -0.68 -0.63461 -0.9389 -0.429 -0.3369 -0.4836 0.273 0.30945 0.617 -0.4651 -0.3802 1020463 BPBio1_000968 Oc1cc2ccc(=O)oc2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L23 mock treatment -0.522 -0.47661 -0.7052 -1.0 -0.9079 -1.3032 -0.136 -0.099555 -0.1985 -1.2742 -0.8523 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 L24 mock treatment 0.0 0.045386 0.0672 -0.086 0.0061041 0.0088 -0.19 -0.15355 -0.3062 -0.1329 -0.424 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M01 compound treatment 0.0 0.045386 0.0672 -0.143 -0.050896 -0.0731 0.0 0.036445 0.0727 0.0385 0.3134 1677 BPBio1_000969 CC(C)c1cccc(C(C)C)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M02 compound treatment 0.333 0.37839 0.5598 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.5335 0.8397 907141 BPBio1_000970 NCC(CP(=O)(O)O)c1ccc(Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M03 compound treatment -0.556 -0.51061 -0.7555 -0.706 -0.6139 -0.8812 -0.625 -0.58855 -1.1735 -1.6225 -0.983 1005 BPBio1_000971 OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M04 compound treatment -0.316 -0.27061 -0.4004 -0.187 -0.094896 -0.1362 -0.133 -0.096555 -0.1925 -0.421 -0.9059 3069627 BPBio1_000972 CCC(=O)OC1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)CCl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M05 compound treatment -0.263 -0.21761 -0.322 -0.062 0.030104 0.0432 -0.062 -0.025555 -0.051 -0.1904 -0.5789 1603 BPBio1_000973 OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M06 compound treatment 0.0 0.045386 0.0672 -0.333 -0.2409 -0.3458 -0.643 -0.60655 -1.2094 -0.8591 -0.682 1001531 BPBio1_000974 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M07 compound treatment -0.2 -0.15461 -0.2288 -0.267 -0.1749 -0.2511 -0.071 -0.034555 -0.0689 -0.3168 -0.9141 907320 BPBio1_000975 CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(c3ccccc3)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M08 compound treatment -0.227 -0.18161 -0.2687 -0.187 -0.094896 -0.1362 0.143 0.17945 0.3578 -0.0272 -0.0582 877 BPBio1_000976 CC(C)(Oc1ccc(Cl)cc1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M09 compound treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1998 0.967 955 BPBio1_000977 CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M10 compound treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 0.071 0.10745 0.2142 0.1899 0.8275 917 BPBio1_000978 NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M11 compound treatment -0.263 -0.21761 -0.322 -0.056 0.036104 0.0518 -0.067 -0.030555 -0.0609 -0.1911 -0.5762 1286 BPBio1_000979 Cc1cc(ccc1OCCOCC[N+](C)(C)Cc2ccccc2)C(C)(C)CC(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M12 compound treatment -0.208 -0.16261 -0.2406 -0.158 -0.065896 -0.0946 -0.176 -0.13955 -0.2783 -0.3542 -0.9325 1481 BPBio1_000980 Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc4ccccc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M13 compound treatment -0.211 -0.16561 -0.245 -0.143 -0.050896 -0.0731 -0.294 -0.25755 -0.5135 -0.4801 -0.837 863 BPBio1_000981 CN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M14 compound treatment 0.316 0.36139 0.5347 0.278 0.3701 0.5313 0.188 0.22445 0.4475 0.8738 0.9968 3092 BPBio1_000982 Cn1ccnc1S 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M15 compound treatment -0.684 -0.63861 -0.9449 -0.667 -0.5749 -0.8252 -0.625 -0.58855 -1.1735 -1.6995 -0.9893 1441 BPBio1_000983 CN1CCC(CC1)OC(c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M16 compound treatment -0.2 -0.15461 -0.2288 -0.25 -0.1579 -0.2267 -0.133 -0.096555 -0.1925 -0.3741 -0.9971 3616821 BPBio1_000984 O[Hg]c1c(O)c(Br)cc2c1Oc3cc(O)c(Br)cc3C42OC(=O)c5ccccc54 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M17 compound treatment -0.158 -0.11261 -0.1666 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 -0.0293 -0.1568 1373 BPBio1_000985 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M18 compound treatment -0.1 -0.054614 -0.0808 -0.467 -0.3749 -0.5381 -0.143 -0.10655 -0.2125 -0.48 -0.8217 3187761 BPBio1_000986 CC(CNC1CCCCC1)OC(=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M19 compound treatment -0.2 -0.15461 -0.2288 -0.2 -0.1079 -0.1549 -0.071 -0.034555 -0.0689 -0.2613 -0.9176 1012 BPBio1_000987 Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M20 compound treatment -1.043 -0.99761 -1.476 -0.562 -0.4699 -0.6745 -0.143 -0.10655 -0.2125 -1.3643 -0.8336 793 BPBio1_000988 CCN(CC)CCOC(=O)C(C1CCCCC1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M21 compound treatment -0.25 -0.20461 -0.3027 -0.118 -0.025896 -0.0372 -0.067 -0.030555 -0.0609 -0.2314 -0.744 2117332 BPBio1_000989 C[C@@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]2(O)CC[C@@H]1C5=CC(=O)OC5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M22 compound treatment 0.1 0.14539 0.2151 0.222 0.3141 0.4509 0.133 0.16945 0.3379 0.5796 0.961 2080598 BPBio1_000990 C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M23 mock treatment 0.05 0.095386 0.1411 -0.053 0.039104 0.0561 0.063 0.099445 0.1983 0.2284 0.9143 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 M24 mock treatment -0.083 -0.037614 -0.0557 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.1326 0.5727 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N01 compound treatment -0.053 -0.0076137 -0.0113 -0.167 -0.074896 -0.1075 -0.235 -0.19855 -0.3959 -0.2971 -0.7241 1001950 BPBio1_000991 COc1ccc2[C@@H](OC(=O)c2c1OC)[C@H]3N(C)CCc4cc5OCOc5cc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N02 compound treatment 0.9 0.94539 1.3987 0.5 0.5921 0.8499 0.533 0.56945 1.1354 1.9538 0.9808 3614723 BPBio1_000992 Nn1cc(Br)c(=O)[nH]c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N03 compound treatment -0.3 -0.25461 -0.3767 -0.187 -0.094896 -0.1362 0.0 0.036445 0.0727 -0.2542 -0.6243 1764 BPBio1_000993 NCC1(CC(=O)O)CCCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N04 compound treatment 0.05 0.095386 0.1411 -0.222 -0.1299 -0.1865 0.0 0.036445 0.0727 0.0158 0.0645 2030 BPBio1_000994 OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N05 compound treatment -0.143 -0.097614 -0.1444 -0.75 -0.6579 -0.9444 0.0 0.036445 0.0727 -0.5867 -0.6123 1694 BPBio1_000995 Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N06 compound treatment -0.059 -0.013614 -0.0201 -0.625 -0.5329 -0.7649 -0.571 -0.53455 -1.0658 -1.0686 -0.8145 907192 BPBio1_000996 CC[N+](C)(C)Cc1ccccc1Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N07 compound treatment 0.16 0.20539 0.3039 -0.105 -0.012896 -0.0185 -0.222 -0.18555 -0.37 -0.0488 -0.102 2764 BPBio1_000997 CC(O)(P(=O)(O)O)P(=O)(O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N08 compound treatment -0.195 -0.14961 -0.2214 -0.5 -0.4079 -0.5855 -0.118 -0.081555 -0.1626 -0.5597 -0.8655 3172714 BPBio1_000998 C[n+]1ccccc1/C=N/O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N09 compound treatment 0.15 0.19539 0.2891 -0.316 -0.2239 -0.3214 -0.4 -0.36355 -0.7249 -0.4372 -0.518 3069699 BPBio1_000999 C[C@@H]1NC(=O)NC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N10 compound treatment 0.167 0.21239 0.3142 0.13 0.2221 0.3188 0.0 0.036445 0.0727 0.4075 0.8984 1395 BPBio1_001000 CC(COc1ccccc1)N(CCCl)Cc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N11 compound treatment -0.1 -0.054614 -0.0808 -0.316 -0.2239 -0.3214 -0.235 -0.19855 -0.3959 -0.4608 -0.8925 1000094 BPBio1_001001 CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N12 compound treatment -0.222 -0.17661 -0.2613 0.048 0.1401 0.2011 0.111 0.14745 0.294 0.135 0.3055 3480629 BPBio1_001002 OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N13 compound treatment -0.211 -0.16561 -0.245 -0.842 -0.7499 -1.0764 -0.5 -0.46355 -0.9243 -1.2966 -0.9005 3616840 BPBio1_001003 Nc1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N14 compound treatment -0.5 -0.45461 -0.6726 -0.158 -0.065896 -0.0946 -0.2 -0.16355 -0.3261 -0.6312 -0.8378 1371 BPBio1_001004 CN(C)c1nc(nc(n1)N(C)C)N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N15 compound treatment 0.143 0.18839 0.2787 0.059 0.1511 0.2169 -0.067 -0.030555 -0.0609 0.251 0.7003 3616841 BPBio1_001005 NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N16 compound treatment -0.211 -0.16561 -0.245 -0.125 -0.032896 -0.0472 -0.071 -0.034555 -0.0689 -0.2085 -0.8054 349 BPBio1_001006 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N17 compound treatment -0.217 -0.17161 -0.2539 -0.167 -0.074896 -0.1075 0.0 0.036445 0.0727 -0.1667 -0.5846 1267 BPBio1_001007 CC(=O)Nc1ccc(O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N18 compound treatment -0.231 -0.18561 -0.2746 -0.437 -0.3449 -0.4951 -0.4 -0.36355 -0.7249 -0.8629 -0.9382 1428570 BPBio1_001008 CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N19 compound treatment -0.045 3.8632E-4 6.0E-4 -0.059 0.033104 0.0475 0.105 0.14145 0.282 0.1906 0.6664 1604 BPBio1_001009 OC(=O)c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N20 compound treatment -0.286 -0.24061 -0.356 -0.19 -0.097896 -0.1405 -0.15 -0.11355 -0.2264 -0.4174 -0.9386 893 BPBio1_001010 NCC(O)c1ccc(O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N21 compound treatment -0.05 -0.0046137 -0.0068 -0.5 -0.4079 -0.5855 -0.267 -0.23055 -0.4597 -0.6074 -0.8159 2137 BPBio1_001011 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N22 compound treatment -0.364 -0.31861 -0.4714 -0.286 -0.1939 -0.2783 0.0 0.036445 0.0727 -0.3909 -0.7079 806 BPBio1_001012 OC(=O)C1CCCNC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N23 mock treatment -0.19 -0.14461 -0.214 -0.105 -0.012896 -0.0185 0.063 0.099445 0.1983 -0.0197 -0.0675 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 N24 mock treatment -0.037 0.0083863 0.0124 0.15 0.2421 0.3475 -0.056 -0.019555 -0.039 0.1853 0.5295 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O01 compound treatment -0.714 -0.66861 -0.9892 -0.167 -0.074896 -0.1075 -0.111 -0.074555 -0.1487 -0.719 -0.7147 3060125 BPBio1_001013 CCc1c(ncc2[nH]c3cc(OC)c(OC)cc3c12)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O02 compound treatment -0.571 -0.52561 -0.7777 0.125 0.2171 0.3116 0.063 0.099445 0.1983 -0.1546 -0.1796 2292 BPBio1_001014 CP(=O)(O)CCCN 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O03 compound treatment -0.5 -0.45461 -0.6726 -0.323 -0.2309 -0.3314 -0.308 -0.27155 -0.5415 -0.8923 -0.9648 1155 BPBio1_001015 Nc1ccc(cc1)S(=O)(=O)NC(=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O04 compound treatment 0.364 0.40939 0.6057 0.063 0.1551 0.2226 -0.231 -0.19455 -0.3879 0.2543 0.3377 1000165 BPBio1_001016 COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O05 compound treatment 0.238 0.28339 0.4193 -0.125 -0.032896 -0.0472 0.071 0.10745 0.2142 0.3385 0.7153 1513 BPBio1_001017 CCOC(=O)c1ccc(N)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O06 compound treatment 0.15 0.19539 0.2891 0.294 0.3861 0.5542 0.357 0.39345 0.7845 0.9398 0.9369 244 BPBio1_001018 CC[N+](C)(CC)CCC[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O07 compound treatment 0.045 0.090386 0.1337 -0.45 -0.3579 -0.5137 0.067 0.10345 0.2063 -0.1003 -0.1761 1242 BPBio1_001019 CN(CS(=O)(=O)O)c1c(C)n(C)n(c2ccccc2)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O08 compound treatment -1.333 -1.2876 -1.9051 -0.75 -0.6579 -0.9444 -0.4 -0.36355 -0.7249 -2.0637 -0.9186 1431 BPBio1_001020 Clc1ccc(cc1)C(OCCN2CCCCC2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O09 compound treatment -0.348 -0.30261 -0.4477 0.278 0.3701 0.5313 -0.062 -0.025555 -0.051 0.0188 0.027 1064 BPBio1_001021 [O-][N+](=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)O[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O10 compound treatment -0.316 -0.27061 -0.4004 -0.444 -0.3519 -0.5051 -0.222 -0.18555 -0.37 -0.7364 -0.9909 3187762 BPBio1_001022 CC1CC(CC(C)(C)N1C)OC(=O)C(O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O11 compound treatment -0.091 -0.045614 -0.0675 0.211 0.3031 0.4351 0.118 0.15445 0.3079 0.39 0.7259 1668673 BPBio1_001023 Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Cl)nn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O12 compound treatment -0.094 -0.048614 -0.0719 -0.158 -0.065896 -0.0946 -0.056 -0.019555 -0.039 -0.1186 -0.9487 3383 BPBio1_001024 Cc1cc(no1)C(=O)NNCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O13 compound treatment -0.783 -0.73761 -1.0913 -1.056 -0.9639 -1.3836 -0.789 -0.75255 -1.5005 -2.2952 -0.9917 1467 BPBio1_001025 CCCCOc1ccc(OCCCN2CCOCC2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O14 compound treatment -0.091 -0.045614 -0.0675 -0.211 -0.1189 -0.1707 -0.125 -0.088555 -0.1766 -0.2394 -0.9402 2105063 BPBio1_001026 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O15 compound treatment -0.364 -0.31861 -0.4714 -0.059 0.033104 0.0475 0.067 0.10345 0.2063 -0.1256 -0.2432 3069574 BPBio1_001027 CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O16 compound treatment -0.381 -0.33561 -0.4966 0.118 0.2101 0.3016 -0.071 -0.034555 -0.0689 -0.1523 -0.2604 2752 BPBio1_001028 COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O17 compound treatment -0.091 -0.045614 -0.0675 0.0 0.092104 0.1322 -0.071 -0.034555 -0.0689 -0.0024 -0.0147 2081008 BPBio1_001029 C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]4(C)C=CC(=O)C=C14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O18 compound treatment -0.19 -0.14461 -0.214 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 -0.0541 -0.2345 1370 BPBio1_001030 C/C=C(/C(=C/C)/c1ccc(O)cc1)\c2ccc(O)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O19 compound treatment 0.045 0.090386 0.1337 -0.45 -0.3579 -0.5137 0.0 0.036445 0.0727 -0.1774 -0.3312 759 BPBio1_001031 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O20 compound treatment -0.048 -0.0026137 -0.0039 -0.25 -0.1579 -0.2267 -0.333 -0.29655 -0.5913 -0.4745 -0.7493 1328 BPBio1_001032 OC(CCN1CCCCC1)(c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O21 compound treatment 0.043 0.088386 0.1308 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.1224 0.6349 3616807 BPBio1_001033 CO/N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)/c3ccco3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O22 compound treatment -0.208 -0.16261 -0.2406 0.158 0.2501 0.359 0.053 0.089445 0.1783 0.1713 0.3665 794 BPBio1_001034 Nc1cc(c[nH]c1=O)c2ccncc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O23 mock treatment 0.045 0.090386 0.1337 -0.238 -0.1459 -0.2094 -0.059 -0.022555 -0.045 -0.0697 -0.2759 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 O24 mock treatment -0.069 -0.023614 -0.0349 -0.05 0.042104 0.0604 -0.111 -0.074555 -0.1487 -0.0711 -0.4329 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P01 compound treatment -0.5 -0.45461 -0.6726 -0.087 0.0051041 0.0073 -0.133 -0.096555 -0.1925 -0.4953 -0.7078 1206 BPBio1_001035 CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@@]53C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P02 compound treatment -0.077 -0.031614 -0.0468 -0.562 -0.4699 -0.6745 -0.533 -0.49655 -0.9901 -0.9881 -0.8241 3060051 BPBio1_001036 COC(=O)c1cc2c(cn1)[nH]c3ccccc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P03 compound treatment 0.368 0.41339 0.6116 -0.143 -0.050896 -0.0731 -0.214 -0.17755 -0.354 0.1065 0.15 3069701 BPBio1_001037 C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P04 compound treatment -0.565 -0.51961 -0.7688 -0.25 -0.1579 -0.2267 -0.143 -0.10655 -0.2125 -0.6974 -0.841 2660 BPBio1_001038 CCN(C(=O)/C=C/C)c1ccccc1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P05 compound treatment 0.0 0.045386 0.0672 -0.529 -0.4369 -0.6271 -0.143 -0.10655 -0.2125 -0.446 -0.6701 3487261 BPBio1_001039 COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P06 compound treatment -0.043 0.0023863 0.0035 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.1725 0.7366 351 BPBio1_001040 CC(C)NCC(O)COc1cccc2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P07 compound treatment -0.091 -0.045614 -0.0675 -0.174 -0.081896 -0.1176 -0.125 -0.088555 -0.1766 -0.2088 -0.9379 856 BPBio1_001041 Cn1c(=O)n(C)c2nc[nH]c2c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P08 compound treatment 0.8 0.84539 1.2508 0.375 0.4671 0.6705 0.438 0.47445 0.946 1.6554 0.9706 1001858 BPBio1_001042 CC(C)NC[C@H](O)COc1ccc(CC(=O)N)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P09 compound treatment 0.219 0.26439 0.3912 -0.353 -0.2609 -0.3745 0.471 0.50745 1.0118 0.5938 0.5174 1222 BPBio1_001043 Cn1cnc2n(C)c(=O)[nH]c(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P10 compound treatment -1.071 -1.0256 -1.5175 -0.611 -0.5189 -0.7449 -0.294 -0.25755 -0.5135 -1.6026 -0.9071 3188022 BPBio1_001044 CC(C)(C)CC(C)(C)c1ccc(OCOCCOCCO)c(Cc2cc(cc(Cc3cc(ccc3OCOCCOCCO)C(C)(C)CC(C)(C)C)c2OCOCCOCCO)C(C)(C)CC(C)(C)C)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P11 compound treatment 0.429 0.47439 0.7019 0.421 0.5131 0.7365 0.278 0.31445 0.627 1.1925 0.9978 687 BPBio1_001045 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P12 compound treatment -0.121 -0.075614 -0.1119 0.1 0.1921 0.2758 0.05 0.086445 0.1724 0.1941 0.5645 3069742 BPBio1_001046 CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P13 compound treatment 0.0 0.045386 0.0672 -0.824 -0.7319 -1.0506 -0.647 -0.61055 -1.2174 -1.2707 -0.7895 989 BPBio1_001047 NC(=N)NCCCCNC(=N)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P14 compound treatment -0.069 -0.023614 -0.0349 -0.125 -0.032896 -0.0472 0.071 0.10745 0.2142 0.0763 0.3433 4369 BPBio1_001048 CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P15 compound treatment -0.2 -0.15461 -0.2288 -0.2 -0.1079 -0.1549 -0.143 -0.10655 -0.2125 -0.3442 -0.9875 3075421 BPBio1_001049 CN1[C@H]2C[C@@H](C[C@@H]1[C@H]3O[C@H]32)OC(=O)[C@H](CO)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P16 compound treatment 0.917 0.96239 1.4239 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 0.8368 0.5866 3069771 BPBio1_001050 C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@@H]1C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P17 compound treatment -0.217 -0.17161 -0.2539 -0.562 -0.4699 -0.6745 -0.214 -0.17755 -0.354 -0.7404 -0.9221 3487262 BPBio1_001051 OCCN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P18 compound treatment 0.545 0.59039 0.8735 0.188 0.2801 0.4021 0.286 0.32245 0.6429 1.1077 0.9576 1000212 BPBio1_001052 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P19 compound treatment 5.833 5.8784 2.7029 1.581 1.6731 1.882 4.125 4.1614 3.3883 4.6033 0.9742 446 BPBio1_001053 COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P20 compound treatment 0.417 0.46239 0.6841 0.263 0.3551 0.5097 0.563 0.59945 1.1952 1.3793 0.9393 4481 BPBio1_001054 CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P21 compound treatment 0.036 0.081386 0.1204 -0.28 -0.1879 -0.2697 -0.4 -0.36355 -0.7249 -0.5047 -0.6448 1327 BPBio1_001055 C[N+](C)(C)CCOC(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P22 compound treatment -0.357 -0.31161 -0.461 -0.333 -0.2409 -0.3458 -0.056 -0.019555 -0.039 -0.4883 -0.8454 1167 BPBio1_001056 NCCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P23 mock treatment 0.214 0.25939 0.3838 0.105 0.1971 0.2829 0.056 0.092445 0.1843 0.4913 0.9612 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2322 P24 mock treatment 0.086 0.13139 0.1944 -0.316 -0.2239 -0.3214 0.0 0.036445 0.0727 -0.0314 -0.082 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A01 compound treatment -0.2 -0.15461 -0.2288 0.0 0.092104 0.1322 -0.222 -0.18555 -0.37 -0.2693 -0.5924 3614724 BPBio1_001057 CCCCOC(=O)c1cc2c(cn1)[nH]c3ccccc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A02 compound treatment 0.105 0.15039 0.2225 0.176 0.2681 0.3849 0.133 0.16945 0.3379 0.5457 0.9774 3614728 BPBio1_001058 COc1ccc(CCNC(=O)C(=O)c2c[nH]c3ccccc23)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A03 compound treatment -0.737 -0.69161 -1.0233 -0.647 -0.5549 -0.7965 -0.5 -0.46355 -0.9243 -1.5843 -0.9949 1073908 BPBio1_001059 CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A04 compound treatment -0.3 -0.25461 -0.3767 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 -0.1763 -0.4366 3616869 BPBio1_001060 CCOC(=O)c1cncn1[C@@H](C)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A05 compound treatment -0.789 -0.74361 -1.1002 -0.733 -0.6409 -0.92 -0.286 -0.24955 -0.4976 -1.4536 -0.9576 1322 BPBio1_001061 COc1cc2ccc(=O)oc2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A06 compound treatment -0.211 -0.16561 -0.245 -0.467 -0.3749 -0.5381 -0.286 -0.24955 -0.4976 -0.7395 -0.9568 3188157 BPBio1_001062 CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A07 compound treatment -0.368 -0.32261 -0.4773 0.067 0.1591 0.2284 0.143 0.17945 0.3578 0.0628 0.0984 1081653 BPBio1_001063 Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A08 compound treatment -0.333 -0.28761 -0.4255 0.056 0.1481 0.2126 0.071 0.10745 0.2142 7.0E-4 0.0014 3487585 BPBio1_001064 CC(C)(C)NCC(O)COc1ccccc1C2CCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A09 compound treatment -0.05 -0.0046137 -0.0068 -0.118 -0.025896 -0.0372 -0.062 -0.025555 -0.051 -0.0548 -0.8641 1203 BPBio1_001065 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A10 compound treatment -0.048 -0.0026137 -0.0039 0.167 0.2591 0.3719 0.188 0.22445 0.4475 0.4709 0.8092 3188158 BPBio1_001066 CCOC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)COC(=O)CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A11 compound treatment -0.4 -0.35461 -0.5247 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 -0.256 -0.4711 2060138 BPBio1_001067 C[C@]1([C@H]2[C@H](C(=O)O)[C@]3(CC(=C)[C@@]4(O)C3)[C@@H](CC4)[C@]52OC1=O)[C@@H](O)C=C5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A12 compound treatment 0.083 0.12839 0.19 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.228 0.9397 3069813 BPBio1_001068 Clc1ccc(C(Cn2ccnc2)OCc3csc4c(Cl)cccc34)c(Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A13 compound treatment -0.15 -0.10461 -0.1548 -0.842 -0.7499 -1.0764 -0.625 -0.58855 -1.1735 -1.3884 -0.8678 3480627 BPBio1_001069 CC(C)NCC(O)c1ccc(NS(=O)(=O)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A14 compound treatment 0.5 0.54539 0.8069 0.294 0.3861 0.5542 0.4 0.43645 0.8702 1.2883 0.9836 3188159 BPBio1_001070 CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A15 compound treatment -0.833 -0.78761 -1.1653 -0.882 -0.7899 -1.1339 -0.733 -0.69655 -1.3889 -2.1293 -0.9958 3616851 BPBio1_001071 CN1[C@H]2C[C@@H](O)[C@@H]1CC(=O)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A16 compound treatment -0.263 -0.21761 -0.322 -0.059 0.033104 0.0475 -0.2 -0.16355 -0.3261 -0.3467 -0.7526 3168 BPBio1_001072 NS(=O)(=O)c1cc(cc(N2CCCC2)c1Oc3ccccc3)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A17 compound treatment 0.174 0.21939 0.3246 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3057 0.854 3855 BPBio1_001073 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A18 compound treatment 1.35 1.3954 1.7692 0.4 0.4921 0.7064 0.467 0.50345 1.0038 2.0088 0.9329 3188160 BPBio1_001074 CC(=O)c1ccc2Sc3ccccc3N(CCCN4CCC(CCO)CC4)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A19 compound treatment -0.263 -0.21761 -0.322 -0.133 -0.040896 -0.0587 -0.143 -0.10655 -0.2125 -0.3424 -0.8776 1040327 BPBio1_001075 CC(=O)Nc1cc2ccccc2oc1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A20 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 943 BPBio1_001076 CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A21 compound treatment 0.15 0.19539 0.2891 -0.059 0.033104 0.0475 -0.133 -0.096555 -0.1925 0.0832 0.2373 1120 BPBio1_001077 Oc1ccc(cc1[N+](=O)[O-])[As](=O)(O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A22 compound treatment 0.048 0.093386 0.1382 0.056 0.1481 0.2126 -0.067 -0.030555 -0.0609 0.1673 0.6417 3069814 BPBio1_001078 CCC1NC(=O)c2cc(c(Cl)cc2N1)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A23 mock treatment 0.15 0.19539 0.2891 0.111 0.2031 0.2915 0.063 0.099445 0.1983 0.4497 0.9863 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 A24 mock treatment -0.292 -0.24661 -0.3649 -0.316 -0.2239 -0.3214 0.0 0.036445 0.0727 -0.3543 -0.7206 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B01 compound treatment 0.158 0.20339 0.3009 0.0 0.092104 0.1322 -0.526 -0.48955 -0.9761 -0.3135 -0.3044 429 BPBio1_001079 NCCc1c[nH]c2ccc(O)cc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B02 compound treatment 0.429 0.47439 0.7019 0.444 0.5361 0.7696 0.267 0.30345 0.605 1.1989 0.9953 3614640 BPBio1_001080 C[C@@H](N)CCCP(=O)(O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B03 compound treatment 0.048 0.093386 0.1382 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.1267 0.6401 309349 BPBio1_001081 CN1CCN(CC1)c2ccc3ccccc3n2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B04 compound treatment 0.862 0.90739 1.3425 0.688 0.7801 1.1198 0.357 0.39345 0.7845 1.8746 0.9783 3614665 BPBio1_001082 N[C@@]1(CC[C@@H](C1)C(=O)O)C(=O)O.N[C@]1(CC[C@H](C1)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B05 compound treatment 0.174 0.21939 0.3246 0.105 0.1971 0.2829 0.189 0.22545 0.4495 0.6103 0.9804 907389 BPBio1_001083 CC(N)Cc1c[nH]c2ccc(O)cc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B06 compound treatment -0.286 -0.24061 -0.356 0.375 0.4671 0.6705 0.2 0.23645 0.4714 0.4538 0.5078 1325 BPBio1_001084 NC1(CCCC1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B07 compound treatment 0.4 0.44539 0.659 0.294 0.3861 0.5542 0.353 0.38945 0.7765 1.1488 0.9908 3614527 BPBio1_001085 C=CCN1CCN(CC1)c2nc3ccccc3nc2C#N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B08 compound treatment 0.76 0.80539 1.1916 5.409 5.5011 2.6079 6.529 6.5654 3.7101 4.3357 0.9247 831767 BPBio1_001086 NCCCNCCCCNCCCN 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B09 compound treatment 0.25 0.29539 0.437 -0.167 -0.074896 -0.1075 -0.333 -0.29655 -0.5913 -0.1511 -0.2034 3614475 BPBio1_001087 Fc1ccc(OCCCN2CCC3(CC2)N(CNC3=O)c4ccccc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B10 compound treatment 0.381 0.42639 0.6309 0.381 0.4731 0.6791 0.0 0.036445 0.0727 0.7983 0.8586 2105 BPBio1_001088 CC1Nc2ccc(Cl)cc2S(=O)(=O)N1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B11 compound treatment 0.286 0.33139 0.4903 0.158 0.2501 0.359 -0.067 -0.030555 -0.0609 0.4552 0.7453 3561419 BPBio1_001089 Clc1cccc(SC2CCNCC2)n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B12 compound treatment -0.037 0.0083863 0.0124 -0.05 0.042104 0.0604 0.053 0.089445 0.1783 0.145 0.7685 3614454 BPBio1_001090 CCCN(C/C=C/I)C1CCc2ccc(O)cc2C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B13 compound treatment -0.389 -0.34361 -0.5084 0.737 0.8291 1.1901 0.056 0.092445 0.1843 0.5 0.3825 907222 BPBio1_001091 CN1CCN(CC1)c2nc3cc(ccc3n4cccc24)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B14 compound treatment 0.35 0.39539 0.585 0.263 0.3551 0.5097 0.333 0.36945 0.7366 1.0573 0.9883 3061067 BPBio1_001092 CCN(CC)C(=O)N[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B15 compound treatment 0.304 0.34939 0.5169 0.059 0.1511 0.2169 0.125 0.16145 0.3219 0.6095 0.9429 1077753 BPBio1_001093 CN(C)CCN1C(=O)c2ccccc2N(C)c3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B16 compound treatment 0.0 0.045386 0.0672 -0.187 -0.094896 -0.1362 -0.286 -0.24955 -0.4976 -0.3272 -0.6289 3177240 BPBio1_001094 OC1(CCN(Cc2c[nH]c3ccccc23)CC1)c4ccc(Cl)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B17 compound treatment -0.136 -0.090614 -0.1341 -0.053 0.039104 0.0561 0.0 0.036445 0.0727 -0.003 -0.0187 3614505 BPBio1_001095 CC(C)[C@@]1(NC(=O)[C@@H]2CC3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B18 compound treatment -0.222 -0.17661 -0.2613 0.063 0.1551 0.2226 -0.067 -0.030555 -0.0609 -0.0575 -0.1649 3614486 BPBio1_001096 Cc1c(noc1c2ccc(Cl)cc2)C3CCN(CCc4ccccc4)CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B19 compound treatment 0.333 0.37839 0.5598 0.0 0.092104 0.1322 -0.125 -0.088555 -0.1766 0.2976 0.4946 1001895 BPBio1_001097 CN(C)CCCSc1ccccc1NC(=O)/C=C/c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B20 compound treatment 0.148 0.19339 0.2861 0.19 0.2821 0.4049 0.222 0.25845 0.5153 0.6965 0.974 1001903 BPBio1_001098 COc1ccc2C[C@H]3N(C)CCc4cc(O)cc(c34)-c2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B21 compound treatment 0.0 0.045386 0.0672 -0.412 -0.3199 -0.4592 -0.133 -0.096555 -0.1925 -0.3375 -0.6717 3560446 BPBio1_001099 CN1CCN(CC1)C2=Nc3cc(F)ccc3Cc4ccccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B22 compound treatment -0.238 -0.19261 -0.285 -0.2 -0.1079 -0.1549 0.0 0.036445 0.0727 -0.212 -0.6378 734 BPBio1_001100 CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B23 mock treatment 0.238 0.28339 0.4193 0.316 0.4081 0.5858 0.063 0.099445 0.1983 0.6948 0.9298 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 B24 mock treatment 0.0 0.045386 0.0672 0.048 0.1401 0.2011 -0.056 -0.019555 -0.039 0.1324 0.614 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C01 compound treatment -0.25 -0.20461 -0.3027 -0.526 -0.4339 -0.6228 -0.474 -0.43755 -0.8724 -1.0381 -0.932 3561772 BPBio1_001101 CCCOC(=O)c1cc2c(cn1)[nH]c3ccccc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C02 compound treatment 0.286 0.33139 0.4903 -0.211 -0.1189 -0.1707 -0.062 -0.025555 -0.051 0.1551 0.2974 907300 BPBio1_001102 CNC(=O)c1cc2c(cn1)[nH]c3ccccc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C03 compound treatment -0.273 -0.22761 -0.3368 -0.294 -0.2019 -0.2898 -0.267 -0.23055 -0.4597 -0.6272 -0.981 3188026 BPBio1_001103 CCN1CCC[C@H]1CNC(=O)c2c(OC)ccc(Br)c2OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C04 compound treatment 0.182 0.22739 0.3364 -0.119 -0.026896 -0.0386 -0.143 -0.10655 -0.2125 0.0493 0.1233 1267101 BPBio1_001104 CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C05 compound treatment 0.273 0.31839 0.4711 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.4425 0.8411 864 BPBio1_001105 Oc1noc2CNCCc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C06 compound treatment 0.095 0.14039 0.2077 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.3913 0.936 1487 BPBio1_001106 CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C07 compound treatment 0.136 0.18139 0.2684 -0.45 -0.3579 -0.5137 0.067 0.10345 0.2063 -0.0226 -0.0367 1134931 BPBio1_001107 Cc1ccc2n3CCNC4CCCc(c43)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C08 compound treatment 0.375 0.42039 0.622 0.0 0.092104 0.1322 0.188 0.22445 0.4475 0.6938 0.8923 3188161 BPBio1_001108 CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](/N=C/N3CCCCCC3)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C09 compound treatment 0.043 0.088386 0.1308 0.176 0.2681 0.3849 0.133 0.16945 0.3379 0.4928 0.9323 1512 BPBio1_001109 CC(C)NCC(O)c1ccc2ccccc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C10 compound treatment -0.235 -0.18961 -0.2805 -0.263 -0.1709 -0.2453 -0.059 -0.022555 -0.045 -0.3296 -0.878 3188162 BPBio1_001110 CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c2ccccc2.OS(=O)(=O)c1ccc2ccccc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C11 compound treatment -0.3 -0.25461 -0.3767 -0.083 0.0091041 0.0131 0.059 0.095445 0.1903 -0.1001 -0.237 3480607 BPBio1_001111 COc1ccccc1N2CCN(CC(O)COc3cccc4ccccc34)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C12 compound treatment -1.355 -1.3096 -1.9376 -0.75 -0.6579 -0.9444 -0.278 -0.24155 -0.4816 -1.942 -0.8793 772 BPBio1_001112 CCN1CCCC(C1)OC(=O)C(c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C13 compound treatment -0.565 -0.51961 -0.7688 -0.263 -0.1709 -0.2453 0.0 0.036445 0.0727 -0.5435 -0.6708 907524 BPBio1_001113 CCCCNc1c(C(=O)OCC)c(C)nc2n(CC)ncc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C14 compound treatment -0.947 -0.90161 -1.334 -0.6 -0.5079 -0.7291 -0.562 -0.52555 -1.0479 -1.7961 -0.9728 1001642 BPBio1_001114 OC[C@H]1OC(C[C@@H]1O)n2cc(c(=O)[nH]c2=O)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C15 compound treatment -0.364 -0.31861 -0.4714 -0.312 -0.2199 -0.3157 0.071 0.10745 0.2142 -0.3307 -0.5454 2372 BPBio1_001115 COc1cc(ccc1OC(F)F)c2ccc(=O)[nH]n2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C16 compound treatment 0.19 0.23539 0.3483 -0.103 -0.010896 -0.0156 0.214 0.25045 0.4994 0.4803 0.7887 1001977 BPBio1_001116 CC(C)NCC(O)COc1ccccc1OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C17 compound treatment 0.174 0.21939 0.3246 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.3579 0.8942 733 BPBio1_001117 CC1(CC2CC3(C)C1)CC(N)(C2)C3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C18 compound treatment -0.048 -0.0026137 -0.0039 -0.059 0.033104 0.0475 0.133 0.16945 0.3379 0.2203 0.6456 1434439 BPBio1_001118 Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C19 compound treatment 0.261 0.30639 0.4533 -0.273 -0.1809 -0.2597 0.2 0.23645 0.4714 0.384 0.5457 2742 BPBio1_001119 OC(=O)/C=C/c1ccc(Cn2ccnc2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C20 compound treatment 0.069 0.11439 0.1692 0.333 0.4251 0.6102 0.2 0.23645 0.4714 0.7222 0.9148 3069816 BPBio1_001120 CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C21 compound treatment -0.609 -0.56361 -0.8339 -0.412 -0.3199 -0.4592 0.0 0.036445 0.0727 -0.7046 -0.738 2245 BPBio1_001121 C(N1CCN(CC1)c2ncccn2)c3ccc4OCOc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C22 compound treatment 0.136 0.18139 0.2684 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 0.2268 0.802 1672 BPBio1_001122 OC(=O)CCc1nc(c(o1)c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C23 mock treatment -0.333 -0.28761 -0.4255 -0.174 -0.081896 -0.1176 -0.111 -0.074555 -0.1487 -0.3994 -0.8573 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 C24 mock treatment -0.067 -0.021614 -0.032 0.05 0.1421 0.204 0.0 0.036445 0.0727 0.1413 0.6454 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D01 compound treatment 0.286 0.33139 0.4903 0.722 0.8141 1.1686 0.722 0.75845 1.5123 1.8309 0.9279 1378 BPBio1_001123 NCCc1ccc(O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D02 compound treatment 0.038 0.083386 0.1234 -0.176 -0.083896 -0.1204 -0.067 -0.030555 -0.0609 -0.0335 -0.1831 3614617 BPBio1_001124 CC[C@@H](NC)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D03 compound treatment -0.238 -0.19261 -0.285 -0.333 -0.2409 -0.3458 -0.214 -0.17755 -0.354 -0.5686 -0.9956 864860 BPBio1_001125 CNCCc1ccc(O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D04 compound treatment 0.042 0.087386 0.1293 0.125 0.2171 0.3116 0.2 0.23645 0.4714 0.5268 0.9086 3561549 BPBio1_001126 N[C@H](CC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D05 compound treatment -0.24 -0.19461 -0.2879 0.353 0.4451 0.6389 0.071 0.10745 0.2142 0.3263 0.4453 2048 BPBio1_001127 NC1CCc2cc(O)c(O)cc2C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D06 compound treatment 0.261 0.30639 0.4533 0.176 0.2681 0.3849 0.067 0.10345 0.2063 0.603 0.9581 1001854 BPBio1_001128 N[C@@H](CC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D07 compound treatment -0.179 -0.13361 -0.1977 -0.455 -0.3629 -0.5209 -0.235 -0.19855 -0.3959 -0.6435 -0.9414 3614445 BPBio1_001129 CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D08 compound treatment 3.833 3.8784 2.4774 2.294 2.3861 2.128 1.882 1.9184 2.6986 4.217 0.9954 3560077 BPBio1_001130 N[C@H](CCC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D09 compound treatment 0.379 0.42439 0.6279 0.15 0.2421 0.3475 -0.053 -0.016555 -0.033 0.5441 0.7574 1000273 BPBio1_001131 CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D10 compound treatment -1.519 -1.4736 -2.1803 -1.111 -1.0189 -1.4626 -0.556 -0.51955 -1.0359 -2.7013 -0.9571 2674 BPBio1_001132 N[C@@H](CCC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D11 compound treatment 0.552 0.59739 0.8839 0.263 0.3551 0.5097 0.053 0.089445 0.1783 0.9076 0.8762 3614449 BPBio1_001133 CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D12 compound treatment -0.242 -0.19661 -0.2909 -0.167 -0.074896 -0.1075 0.0 0.036445 0.0727 -0.1881 -0.5904 3614623 BPBio1_001134 C[C@H]1C[C@](N)(C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D13 compound treatment -0.238 -0.19261 -0.285 -0.389 -0.2969 -0.4262 -0.529 -0.49255 -0.9821 -0.9776 -0.8824 3176926 BPBio1_001135 C1CCN(CC1)C2(CCCCC2)c3cc4ccccc4s3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D14 compound treatment -0.083 -0.037614 -0.0557 -0.118 -0.025896 -0.0372 0.067 0.10345 0.2063 0.0655 0.302 3614626 BPBio1_001136 N[C@]1(C[C@H](C1)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D15 compound treatment 0.381 0.42639 0.6309 0.2 0.2921 0.4193 0.071 0.10745 0.2142 0.73 0.9273 3560442 BPBio1_001137 CN1CCN(CC1)C2=Nc3ccccc3Sc4ccc(Cl)cc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D16 compound treatment 1.208 1.2534 1.6867 0.313 0.4051 0.5815 0.333 0.36945 0.7366 1.7349 0.8988 3614630 BPBio1_001138 C[C@H](N)CCP(=O)(O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D17 compound treatment 0.37 0.41539 0.6146 0.688 0.7801 1.1198 0.133 0.16945 0.3379 1.1964 0.9055 417 BPBio1_001139 CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D18 compound treatment 0.038 0.083386 0.1234 0.105 0.1971 0.2829 0.063 0.099445 0.1983 0.3491 0.9515 3614635 BPBio1_001140 C[C@@H](N)CCP(=O)(O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D19 compound treatment -0.115 -0.069614 -0.103 -0.136 -0.043896 -0.063 -0.059 -0.022555 -0.045 -0.1218 -0.9454 907273 BPBio1_001141 Fc1ccc(cc1)C(OCCN2CCN(CCCc3ccccc3)CC2)c4ccc(F)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D20 compound treatment 0.32 0.36539 0.5406 0.5 0.5921 0.8499 0.333 0.36945 0.7366 1.2281 0.9841 3614637 BPBio1_001142 C[C@H](N)CCCP(=O)(O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D21 compound treatment 0.0 0.045386 0.0672 0.167 0.2591 0.3719 0.176 0.21245 0.4236 0.4981 0.8774 907341 BPBio1_001143 CCCN(CCC)C1CCc2ccc(O)cc2C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D22 compound treatment -0.893 -0.84761 -1.2541 -0.222 -0.1299 -0.1865 0.056 0.092445 0.1843 -0.7253 -0.5661 3614639 BPBio1_001144 CC(N)CCCP(=O)(O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D23 mock treatment 0.133 0.17839 0.2639 0.048 0.1401 0.2011 -0.194 -0.15755 -0.3141 0.0871 0.1907 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 D24 mock treatment -0.25 -0.20461 -0.3027 -0.444 -0.3519 -0.5051 -0.111 -0.074555 -0.1487 -0.5522 -0.9092 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E01 compound treatment -0.158 -0.11261 -0.1666 -0.474 -0.3819 -0.5482 -0.375 -0.33855 -0.675 -0.8024 -0.9063 1486810 BPBio1_001145 CCOC(=O)c1cc2c(cn1)[nH]c3ccccc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E02 compound treatment -0.222 -0.17661 -0.2613 0.167 0.2591 0.3719 0.2 0.23645 0.4714 0.3361 0.5132 3480658 BPBio1_001146 CN1CCN(CC1)C(=O)OC2N(C(=O)c3nccnc23)c4ccc(Cl)cn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E03 compound treatment -0.944 -0.89861 -1.3295 -0.875 -0.7829 -1.1238 -0.5 -0.46355 -0.9243 -1.9501 -0.9894 3188027 BPBio1_001147 CCN(CC)CCOC(=O)C1(CCCC1)c2ccc(cc2)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E04 compound treatment -0.263 -0.21761 -0.322 -0.187 -0.094896 -0.1362 -0.357 -0.32055 -0.6392 -0.6336 -0.8696 3188163 BPBio1_001148 CN1C(=O)CC(C1=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E05 compound treatment 0.174 0.21939 0.3246 -0.067 0.025104 0.036 0.067 0.10345 0.2063 0.3273 0.8473 2098610 BPBio1_001149 C1CC1C(NC2=NCCO2)C3CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E06 compound treatment -0.25 -0.20461 -0.3027 -0.312 -0.2199 -0.3157 -0.105 -0.068555 -0.1367 -0.4359 -0.9514 2957 BPBio1_001150 CNC(=O)c1c(I)c(N(C)C(=O)C)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c1I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E07 compound treatment 0.211 0.25639 0.3793 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.3895 0.8737 3723 BPBio1_001151 CN(C)CCCSC(=N)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E08 compound treatment -0.292 -0.24661 -0.3649 -0.187 -0.094896 -0.1362 0.0 0.036445 0.0727 -0.2474 -0.6243 3069817 BPBio1_001152 CN(C/C=C/c1ccccc1)Cc2cccc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E09 compound treatment -0.05 -0.0046137 -0.0068 -0.176 -0.083896 -0.1204 -0.2 -0.16355 -0.3261 -0.2618 -0.7528 3069774 BPBio1_001153 CO[C@H]1[C@H](O)C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E10 compound treatment -0.1 -0.054614 -0.0808 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0716 0.4186 907413 BPBio1_001154 CCCNC(C)(C)COC(=O)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E11 compound treatment -0.474 -0.42861 -0.6342 -0.056 0.036104 0.0518 -0.062 -0.025555 -0.051 -0.3656 -0.5728 3069775 BPBio1_001155 CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E12 compound treatment -0.042 0.0033863 0.005 0.053 0.1451 0.2083 0.294 0.33045 0.6589 0.5036 0.7287 1666 BPBio1_001156 Cc1[nH]c(=O)c(C#N)cc1c2ccncc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E13 compound treatment -0.158 -0.11261 -0.1666 -0.316 -0.2239 -0.3214 -0.353 -0.31655 -0.6312 -0.6462 -0.888 3616854 BPBio1_001157 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CCC3=C2)c6ccc(=O)oc6)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E14 compound treatment -0.211 -0.16561 -0.245 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.0232 -0.0806 4382 BPBio1_001158 CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E15 compound treatment -0.111 -0.065614 -0.0971 -0.5 -0.4079 -0.5855 -0.214 -0.17755 -0.354 -0.5985 -0.866 2549 BPBio1_001159 C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E16 compound treatment -0.579 -0.53361 -0.7895 -0.533 -0.4409 -0.6329 -0.429 -0.39255 -0.7827 -1.2731 -0.9952 3616870 BPBio1_001160 CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E17 compound treatment -0.238 -0.19261 -0.285 0.067 0.1591 0.2284 0.067 0.10345 0.2063 0.0864 0.206 3552120 BPBio1_001161 C[C@@]1(C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)OC(=O)/C=C/c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E18 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.214 0.25045 0.4994 0.4034 0.7744 3188276 BPBio1_001162 CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1.OC(CC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E19 compound treatment -0.25 -0.20461 -0.3027 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 -0.1079 -0.3432 3616856 BPBio1_001163 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@H]1C)C(=O)O[C@@H]6O[C@H](COC7O[C@H](CO)[C@@H](OC8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E20 compound treatment -0.043 0.0023863 0.0035 0.125 0.2171 0.3116 0.143 0.17945 0.3578 0.3885 0.8188 1778 BPBio1_001164 Nc1ccc(O)c(c1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E21 compound treatment -0.05 -0.0046137 -0.0068 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.2602 0.6643 3559616 BPBio1_001165 CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E22 compound treatment 0.2 0.24539 0.3631 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.279 0.7474 3047 BPBio1_001166 C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E23 mock treatment 0.105 0.15039 0.2225 0.167 0.2591 0.3719 0.063 0.099445 0.1983 0.4577 0.9603 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 E24 mock treatment -0.167 -0.12161 -0.1799 0.053 0.1451 0.2083 -0.056 -0.019555 -0.039 -0.0061 -0.0221 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F01 compound treatment -0.1 -0.054614 -0.0808 0.1 0.1921 0.2758 0.118 0.15445 0.3079 0.2904 0.6894 4379 BPBio1_001167 CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)S(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F02 compound treatment 0.55 0.59539 0.8809 0.667 0.7591 1.0897 0.6 0.63645 1.269 1.8704 0.9894 989 BPBio1_001168 NC(=N)NCCCCNC(=N)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F03 compound treatment 0.13 0.17539 0.2595 0.353 0.4451 0.6389 0.267 0.30345 0.605 0.868 0.9462 907479 BPBio1_001169 CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F04 compound treatment -0.25 -0.20461 -0.3027 -0.25 -0.1579 -0.2267 0.286 0.32245 0.6429 0.0655 0.0879 3614643 BPBio1_001170 COc1cc2CC(=O)NN=C(c3ccc(N)cc3)c2cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F05 compound treatment 0.048 0.093386 0.1382 0.176 0.2681 0.3849 0.133 0.16945 0.3379 0.497 0.937 3188026 BPBio1_001171 CCN1CCC[C@H]1CNC(=O)c2c(OC)ccc(Br)c2OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F06 compound treatment 0.125 0.17039 0.2521 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 0.118 0.4087 89599 BPBio1_001172 OC(=O)c1cc(O)c2c(Cl)cc(Cl)cc2n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F07 compound treatment 0.1 0.14539 0.2151 -0.071 0.021104 0.0303 -0.357 -0.32055 -0.6392 -0.2273 -0.3368 907274 BPBio1_001173 CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F08 compound treatment 0.192 0.23739 0.3512 3.05 3.1421 2.303 2.611 2.6474 3.0055 3.2677 0.8593 907282 BPBio1_001174 Clc1cc2[nH]c(=O)c(=O)[nH]c2cc1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F09 compound treatment 0.19 0.23539 0.3483 -0.167 -0.074896 -0.1075 -0.333 -0.29655 -0.5913 -0.2024 -0.2914 731 BPBio1_001175 CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F10 compound treatment -0.043 0.0023863 0.0035 -0.1 -0.0078959 -0.0113 -0.062 -0.025555 -0.051 -0.0339 -0.6484 907275 BPBio1_001176 [O-][N+](=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F11 compound treatment 0.429 0.47439 0.7019 0.1 0.1921 0.2758 0.188 0.22445 0.4475 0.8228 0.9383 907200 BPBio1_001177 CC(C)(C)[C@]1(O)CCN2C[C@@H]3c4c(cccc4CCc5ccccc35)[C@@H]2C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F12 compound treatment 0.379 0.42439 0.6279 0.143 0.2351 0.3375 0.167 0.20345 0.4056 0.7916 0.9651 3614648 BPBio1_001178 C[C@H](N)CCC(=O)NCS(=O)(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F13 compound treatment 0.143 0.18839 0.2787 -0.45 -0.3579 -0.5137 -0.059 -0.022555 -0.045 -0.1617 -0.2758 899 BPBio1_001179 CN1CCc2cccc-3c2[C@H]1Cc4ccc(O)c(O)c43 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F14 compound treatment 0.0 0.045386 0.0672 0.167 0.2591 0.3719 0.063 0.099445 0.1983 0.368 0.8622 3614651 BPBio1_001180 Oc1c(C(=O)C2CC2)c(=O)[nH]c3cc(Cl)ccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F15 compound treatment -0.05 -0.0046137 -0.0068 -0.118 -0.025896 -0.0372 -0.133 -0.096555 -0.1925 -0.1366 -0.696 436 BPBio1_001181 CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F16 compound treatment 149.85 149.9 3.5875 142.111 142.2 3.4729 139.429 139.47 4.8177 6.8579 0.9884 1020954 BPBio1_001182 NC(=N)NCCCCCCCCCCNC(=N)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F17 compound treatment 0.0 0.045386 0.0672 0.235 0.3271 0.4695 0.286 0.32245 0.6429 0.6811 0.8524 1001939 BPBio1_001183 OCCN1CCN(CC/C=C\2/c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F18 compound treatment 0.348 0.39339 0.582 0.222 0.3141 0.4509 0.125 0.16145 0.3219 0.7822 0.9734 3614655 BPBio1_001184 OC(=O)Cc1cccnc1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F19 compound treatment 0.15 0.19539 0.2891 -0.194 -0.1019 -0.1463 0.0 0.036445 0.0727 0.1244 0.3747 2830 BPBio1_001185 Clc1ccc2n(C3CCN(CCCn4c(=O)[nH]c5ccccc45)CC3)c(=O)[nH]c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F20 compound treatment 1.458 1.5034 1.8261 0.45 0.5421 0.7782 0.353 0.38945 0.7765 1.9519 0.9158 3614658 BPBio1_001186 CN([C@@H]1CCCC[C@@H]1N2CCCC2)C(=O)c3ccc(Cl)c(Cl)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F21 compound treatment 0.381 0.42639 0.6309 0.333 0.4251 0.6102 0.0 0.036445 0.0727 0.7585 0.8612 1130 BPBio1_001187 OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F22 compound treatment 0.043 0.088386 0.1308 0.409 0.5011 0.7193 0.176 0.21245 0.4236 0.7354 0.8703 3614662 BPBio1_001188 N[C@@]1(CC[C@H](C1)C(=O)O)C(=O)O.N[C@]1(CC[C@@H](C1)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F23 mock treatment 0.286 0.33139 0.4903 0.211 0.3031 0.4351 0.067 0.10345 0.2063 0.6534 0.9508 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 F24 mock treatment 0.172 0.21739 0.3216 0.0 0.092104 0.1322 0.056 0.092445 0.1843 0.3684 0.9361 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G01 compound treatment -1.0 -0.95461 -1.4124 -0.579 -0.4869 -0.6989 -0.556 -0.51955 -1.0359 -1.8171 -0.9635 1471 BPBio1_001189 CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G02 compound treatment 0.1 0.14539 0.2151 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2425 0.9229 3183 BPBio1_001190 CCOC(=O)c1ncn-2c1CN(C)C(=O)c3cc(F)ccc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G03 compound treatment 0.125 0.17039 0.2521 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 0.166 0.6266 1327636 BPBio1_001191 COc1ccc2c(c1)C(=O)N(CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)C(=O)C2(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G04 compound treatment -0.143 -0.097614 -0.1444 -0.062 0.030104 0.0432 0.071 0.10745 0.2142 0.0653 0.2491 3069853 BPBio1_001192 OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G05 compound treatment -0.136 -0.090614 -0.1341 -0.125 -0.032896 -0.0472 -0.2 -0.16355 -0.3261 -0.2929 -0.8235 3069778 BPBio1_001193 CN1CCC(=C2c3ccsc3CCc4ccccc24)CC1.OC(CC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G06 compound treatment 0.048 0.093386 0.1382 0.188 0.2801 0.4021 0.0 0.036445 0.0727 0.3539 0.8204 1503 BPBio1_001194 Cc1c(CS(=O)c2nc3ccccc3[nH]2)nccc1OCC(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G07 compound treatment 0.0 0.045386 0.0672 0.174 0.2661 0.382 0.2 0.23645 0.4714 0.5315 0.8706 1380 BPBio1_001195 NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G08 compound treatment -0.143 -0.097614 -0.1444 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.1166 0.4019 834 BPBio1_001196 CC(C[N+](C)(C)C)OC(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G09 compound treatment 0.0 0.045386 0.0672 -0.562 -0.4699 -0.6745 -0.187 -0.15055 -0.3002 -0.524 -0.7068 1057366 BPBio1_001197 NS(=O)(=O)c1cc2c(NC(CC3CCCC3)NS2(=O)=O)cc1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G10 compound treatment 0.074 0.11939 0.1766 -0.111 -0.018896 -0.0271 0.063 0.099445 0.1983 0.2008 0.7523 3188277 BPBio1_001198 CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@@]21C)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G11 compound treatment -0.792 -0.74661 -1.1047 -0.524 -0.4319 -0.62 -0.056 -0.019555 -0.039 -1.0182 -0.8034 3177109 BPBio1_001199 COCCCC/C(=N\OCCN)/c1ccc(cc1)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G12 compound treatment -0.172 -0.12661 -0.1873 0.0 0.092104 0.1322 -0.056 -0.019555 -0.039 -0.0543 -0.2336 3002368 BPBio1_001200 CC(C)NC[C@H](O)COc1cccc2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G13 compound treatment -0.739 -0.69361 -1.0262 -0.421 -0.3289 -0.4721 4.444 4.4804 3.4449 1.1238 0.31 3069779 BPBio1_001201 NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G14 compound treatment -0.05 -0.0046137 -0.0068 -0.254 -0.1619 -0.2324 -0.312 -0.27555 -0.5494 -0.4553 -0.7632 3903 BPBio1_001202 CC(C)(Oc1ccc(cc1)C2CC2(Cl)Cl)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G15 compound treatment -0.459 -0.41361 -0.612 -0.769 -0.6769 -0.9717 -0.533 -0.49655 -0.9901 -1.4859 -0.98 1000221 BPBio1_001203 CCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)SCF 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G16 compound treatment -0.381 -0.33561 -0.4966 -0.062 0.030104 0.0432 -0.071 -0.034555 -0.0689 -0.3015 -0.5992 1029881 BPBio1_001204 CN1C2CCC1CC(O)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G17 compound treatment 0.318 0.36339 0.5376 -0.187 -0.094896 -0.1362 0.0 0.036445 0.0727 0.2737 0.4893 3069780 BPBio1_001205 OCCN1CCN(CC/C=C\2/c3ccccc3Sc4ccc(Cl)cc24)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G18 compound treatment 0.048 0.093386 0.1382 0.188 0.2801 0.4021 0.0 0.036445 0.0727 0.3539 0.8204 954 BPBio1_001206 CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G19 compound treatment 0.273 0.31839 0.4711 -0.227 -0.1349 -0.1936 0.0 0.036445 0.0727 0.2021 0.3929 4480 BPBio1_001207 CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G20 compound treatment 1.273 1.3184 1.7256 1.375 1.4671 1.7865 1.357 1.3934 2.3742 3.3985 0.9891 1295 BPBio1_001208 OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G21 compound treatment 1.609 1.6544 1.8985 0.125 0.2171 0.3116 0.188 0.22445 0.4475 1.5344 0.7768 3188032 BPBio1_001209 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)NCNC(CCCCN)C(=O)O)C(=O)c4c(O)cccc4[C@@]3(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G22 compound treatment -0.538 -0.49261 -0.7288 -0.056 0.036104 0.0518 0.118 0.15445 0.3079 -0.2131 -0.2687 3188278 BPBio1_001210 COC(=O)Nc1nc2cc(SC(C)C)ccc2[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G23 mock treatment -0.231 -0.18561 -0.2746 -0.316 -0.2239 -0.3214 -0.167 -0.13055 -0.2603 -0.4944 -0.9959 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 G24 mock treatment 0.0 0.045386 0.0672 -0.053 0.039104 0.0561 -0.053 -0.016555 -0.033 0.0521 0.5572 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H01 compound treatment 0.286 0.33139 0.4903 -0.235 -0.1429 -0.2051 -0.176 -0.13955 -0.2783 0.004 0.0067 1069 BPBio1_001211 CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H02 compound treatment 0.667 0.71239 1.054 0.176 0.2681 0.3849 0.067 0.10345 0.2063 0.9498 0.8325 3060333 BPBio1_001212 N[C@@H](CS(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H03 compound treatment 0.143 0.18839 0.2787 0.563 0.6551 0.9404 0.067 0.10345 0.2063 0.8229 0.8211 3061673 BPBio1_001213 CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H04 compound treatment 0.231 0.27639 0.4089 0.5 0.5921 0.8499 0.143 0.17945 0.3578 0.9334 0.9253 3614667 BPBio1_001214 NC(C(=O)O)c1nnn[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H05 compound treatment -0.071 -0.025614 -0.0379 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.1735 0.7 907487 BPBio1_001215 CCN1CCC[C@H]1CNC(=O)c2c(O)c(Cl)cc(Cl)c2OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H06 compound treatment 0.308 0.35339 0.5229 0.211 0.3031 0.4351 0.15 0.18645 0.3718 0.7677 0.9904 3614670 BPBio1_001216 OC(=O)[C@@H]1C[C@H]2C[C@@H](CP(=O)(O)O)CC[C@H]2CN1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H07 compound treatment 0.208 0.25339 0.3749 -0.02 0.072104 0.1035 0.588 0.62445 1.2451 0.9951 0.7628 1795 BPBio1_001217 Cc1nc2CCCCn2c(=O)c1CCN3CCC(CC3)c4noc5cc(F)ccc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H08 compound treatment -0.667 -0.62161 -0.9197 -0.238 -0.1459 -0.2094 0.316 0.35245 0.7027 -0.2462 -0.2093 3614675 BPBio1_001218 N[C@@H](Cc1cc(CP(=O)(O)O)cc(c1)c2ccccc2Cl)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H09 compound treatment -0.29 -0.24461 -0.3619 -0.19 -0.097896 -0.1405 0.238 0.27445 0.5472 0.0258 0.0385 3614469 BPBio1_001219 Oc1cc2[C@H](CNCCc2c(Cl)c1O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H10 compound treatment -0.1 -0.054614 -0.0808 -0.263 -0.1709 -0.2453 0.056 0.092445 0.1843 -0.0819 -0.258 1923 BPBio1_001220 NC1(CC1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H11 compound treatment 0.107 0.15239 0.2255 0.4 0.4921 0.7064 0.188 0.22445 0.4475 0.7964 0.9195 1002005 BPBio1_001221 CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H12 compound treatment -0.333 -0.28761 -0.4255 0.158 0.2501 0.359 -0.056 -0.019555 -0.039 -0.0609 -0.1092 4295 BPBio1_001222 NCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H13 compound treatment 0.143 0.18839 0.2787 0.059 0.1511 0.2169 0.222 0.25845 0.5153 0.5837 0.9343 2351 BPBio1_001223 CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H14 compound treatment 0.107 0.15239 0.2255 -0.187 -0.094896 -0.1362 -0.133 -0.096555 -0.1925 -0.0596 -0.1827 3614679 BPBio1_001224 N[C@@H]1CCN(O)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H15 compound treatment 0.619 0.66439 0.983 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.8317 0.786 3614470 BPBio1_001225 CN1Cc2ccccc2[C@H]3[C@H]1Cc4c[nH]c5cccc3c45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H16 compound treatment 0.346 0.39139 0.5791 0.167 0.2591 0.3719 -0.267 -0.23055 -0.4597 0.2837 0.3427 1000790 BPBio1_001226 N[C@H](CO)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H17 compound treatment 0.036 0.081386 0.1204 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.3898 0.93 3177000 BPBio1_001227 Oc1cc2CC[C@H]3NCc4ccccc4[C@@H]3c2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H18 compound treatment 0.192 0.23739 0.3512 -0.105 -0.012896 -0.0185 -0.286 -0.24955 -0.4976 -0.0952 -0.1562 1044852 BPBio1_001228 OC(=O)c1cc2cc(Cl)ccc2[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H19 compound treatment 0.16 0.20539 0.3039 1.59 1.6821 1.8858 0.263 0.29945 0.5971 1.6089 0.804 907272 BPBio1_001229 Oc1cc2CCNCC(c3ccccc3)c2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H20 compound treatment -0.333 -0.28761 -0.4255 -0.238 -0.1459 -0.2094 0.111 0.14745 0.294 -0.1969 -0.3528 873168 BPBio1_001230 OC(=O)c1cc(O)c2ccc(Cl)cc2n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H21 compound treatment -0.806 -0.76061 -1.1254 -0.227 -0.1349 -0.1936 0.273 0.30945 0.617 -0.4053 -0.3123 1261 BPBio1_001231 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H22 compound treatment 0.276 0.32139 0.4755 0.238 0.3301 0.4739 0.2 0.23645 0.4714 0.8203 1.0 907227 BPBio1_001232 [O-][N+](=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1C#N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H23 mock treatment -0.393 -0.34761 -0.5143 -0.091 0.0011041 0.0016 -0.111 -0.074555 -0.1487 -0.3818 -0.7132 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 H24 mock treatment -0.5 -0.45461 -0.6726 -0.15 -0.057896 -0.0831 -0.158 -0.12155 -0.2424 -0.5763 -0.8006 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I01 compound treatment -0.15 -0.10461 -0.1548 -0.737 -0.6449 -0.9257 -0.167 -0.13055 -0.2603 -0.7741 -0.7948 3614725 BPBio1_001233 CN(C)C(=O)OC1=C(Sc2ccccc2-n3cccc13)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I02 compound treatment -0.3 -0.25461 -0.3767 0.111 0.2031 0.2915 0.188 0.22445 0.4475 0.2092 0.3201 1236 BPBio1_001234 OCc1cc2c(cn1)[nH]c3ccccc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I03 compound treatment -0.278 -0.23261 -0.3442 -0.375 -0.2829 -0.4061 -0.286 -0.24955 -0.4976 -0.7204 -0.9887 3069781 BPBio1_001235 CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I04 compound treatment -0.053 -0.0076137 -0.0113 0.133 0.2251 0.3231 0.133 0.16945 0.3379 0.3751 0.8021 3002368 BPBio1_001236 CC(C)NC[C@H](O)COc1cccc2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I05 compound treatment -0.2 -0.15461 -0.2288 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.0351 0.1085 3177333 BPBio1_001237 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I06 compound treatment 0.0 0.045386 0.0672 -0.389 -0.2969 -0.4262 -0.2 -0.16355 -0.3261 -0.3956 -0.7314 3616871 BPBio1_001238 CN1CC[C@]2(C)[C@@H]1N(C)c3ccc(O)cc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I07 compound treatment -0.19 -0.14461 -0.214 -0.187 -0.094896 -0.1362 -0.133 -0.096555 -0.1925 -0.3133 -0.984 1053328 BPBio1_001239 CCCC1C(=O)N2N(C1=O)c3cc(C)ccc3N=C2N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I08 compound treatment 0.0 0.045386 0.0672 -0.062 0.030104 0.0432 0.133 0.16945 0.3379 0.2588 0.7454 3616872 BPBio1_001240 CCN1C[C@]2(COC)CC[C@H](O)[C@]3([C@@H]4C[C@H]5[C@H](OC(=O)C)[C@@H]4[C@](O)(C[C@@H]5OC)[C@H]6C[C@@H]32)C61 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I09 compound treatment -0.6 -0.55461 -0.8206 -0.529 -0.4369 -0.6271 -0.533 -0.49655 -0.9901 -1.4075 -0.9838 3188033 BPBio1_001241 CCC1(CCCCN(C)C1)c2cccc(O)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I10 compound treatment 0.05 0.095386 0.1411 0.118 0.2101 0.3016 0.033 0.069445 0.1385 0.3356 0.9305 2060476 BPBio1_001242 C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I11 compound treatment 0.263 0.30839 0.4563 0.105 0.1971 0.2829 0.125 0.16145 0.3219 0.6126 0.9787 3616858 BPBio1_001243 CN[C@H]1[C@@H](O)C2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2OC1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I12 compound treatment -0.346 -0.30061 -0.4448 -0.222 -0.1299 -0.1865 0.0 0.036445 0.0727 -0.3225 -0.6612 1336284 BPBio1_001244 COc1c2CC(Oc2nc3ccccc13)C(C)(O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I13 compound treatment 0.105 0.15039 0.2225 -0.211 -0.1189 -0.1707 -0.111 -0.074555 -0.1487 -0.0559 -0.1761 3069782 BPBio1_001245 C[C@@]12CC[C@H]3[C@@H](CC[C@H]4CC5SC5C[C@@]43C)[C@@H]2CC[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I14 compound treatment 0.13 0.17539 0.2595 0.19 0.2821 0.4049 0.278 0.31445 0.627 0.7456 0.9436 3176921 BPBio1_001246 N[C@H]1CONC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I15 compound treatment -0.053 -0.0076137 -0.0113 -0.25 -0.1579 -0.2267 -0.143 -0.10655 -0.2125 -0.26 -0.8365 3188035 BPBio1_001247 C/C(=C(/CCO)\SSCC1CCCO1)/N(Cc2cnc(C)nc2N)C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I16 compound treatment -0.158 -0.11261 -0.1666 0.0 0.092104 0.1322 -0.071 -0.034555 -0.0689 -0.0596 -0.2668 3069855 BPBio1_001248 Clc1cnccn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I17 compound treatment 0.0 0.045386 0.0672 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.2549 0.8029 2080 BPBio1_001249 CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I18 compound treatment 4.474 4.5194 2.565 6.1 6.1921 2.6635 6.222 6.2584 3.6793 5.1429 0.9859 1076620 BPBio1_001250 CNCC(O)c1ccc(O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I19 compound treatment 0.048 0.093386 0.1382 -0.062 0.030104 0.0432 -0.133 -0.096555 -0.1925 -0.0064 -0.0267 3188145 BPBio1_001251 CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I20 compound treatment 0.435 0.48039 0.7108 0.5 0.5921 0.8499 0.214 0.25045 0.4994 1.1894 0.9787 760 BPBio1_001252 N[C@@H]1CONC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I21 compound treatment 0.0 0.045386 0.0672 0.294 0.3861 0.5542 0.214 0.25045 0.4994 0.6471 0.8639 3188146 BPBio1_001253 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC4OC(=O)c5ccccc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I22 compound treatment -0.05 -0.0046137 -0.0068 -0.118 -0.025896 -0.0372 -0.483 -0.44655 -0.8904 -0.5395 -0.6053 1076027 BPBio1_001254 CC1CC(CC(C)(C)C1)OC(=O)c2ccccc2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I23 mock treatment 0.053 0.098386 0.1456 0.167 0.2591 0.3719 -0.059 -0.022555 -0.045 0.2728 0.6788 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 I24 mock treatment 0.0 0.045386 0.0672 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 0.1106 0.9906 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J01 compound treatment 0.619 0.66439 0.983 -0.05 0.042104 0.0604 0.235 0.27145 0.5412 0.9149 0.8141 920 BPBio1_001255 CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J02 compound treatment 0.316 0.36139 0.5347 0.333 0.4251 0.6102 0.125 0.16145 0.3219 0.8469 0.9702 3614683 BPBio1_001256 OC(=O)[C@H]1C[C@@H](CP(=O)(O)O)CCN1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J03 compound treatment 0.636 0.68139 1.0081 0.222 0.3141 0.4509 0.333 0.36945 0.7366 1.2677 0.9549 2955 BPBio1_001257 Nc1nc2CCN(CC=C)CCc2s1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J04 compound treatment 4.474 4.5194 2.565 2.176 2.2681 2.0942 1.714 1.7504 2.6071 4.1952 0.9954 3694 BPBio1_001258 NC(=O)OCC(COC(=O)N)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J05 compound treatment 0.7 0.74539 1.1028 0.8 0.8921 1.2806 0.429 0.46545 0.9281 1.9119 0.9916 3614475 BPBio1_001259 Fc1ccc(OCCCN2CCC3(CC2)N(CNC3=O)c4ccccc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J06 compound treatment 0.792 0.83739 1.239 0.778 0.8701 1.249 0.25 0.28645 0.5711 1.7662 0.9549 3614684 BPBio1_001260 N[C@H]1CCN(O)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J07 compound treatment 0.25 0.29539 0.437 -0.064 0.028104 0.0403 -0.143 -0.10655 -0.2125 0.153 0.3137 3614476 BPBio1_001261 Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CN(Cc4cccc(F)c4)C3=O)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J08 compound treatment -0.136 -0.090614 -0.1341 -0.105 -0.012896 -0.0185 0.118 0.15445 0.3079 0.0897 0.2667 3614685 BPBio1_001262 OC(=O)[C@H]1C[C@H](NC(=O)Nc2ccccc2)c3c(Cl)cc(Cl)cc3N1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J09 compound treatment -0.333 -0.28761 -0.4255 0.0 0.092104 0.1322 -0.267 -0.23055 -0.4597 -0.4348 -0.6791 3614477 BPBio1_001263 COc1ccccc1N2CCN(CCCCNC(=O)c3ccc(cc3)c4ccc(cc4)C(=O)C)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J10 compound treatment 0.182 0.22739 0.3364 0.045 0.1371 0.1968 0.176 0.21245 0.4236 0.5524 0.9597 3614687 BPBio1_001264 Oc1c(c2cccc(Oc3ccccc3)c2)c(=O)[nH]c4cc(Cl)ccc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J11 compound treatment 0.136 0.18139 0.2684 0.25 0.3421 0.4911 0.063 0.099445 0.1983 0.5529 0.9313 2405 BPBio1_001265 Oc1ccc(cc1)C2CNCCc3c(Cl)c(O)c(O)cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J12 compound treatment -0.097 -0.051614 -0.0764 0.136 0.2281 0.3274 -0.053 -0.016555 -0.033 0.1259 0.3727 1357939 BPBio1_001266 OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J13 compound treatment -0.474 -0.42861 -0.6342 0.053 0.1451 0.2083 0.176 0.21245 0.4236 -0.0013 -0.0017 907466 BPBio1_001267 CCCN1CCO[C@H]2[C@H]1COc3ccc(O)cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J14 compound treatment -0.053 -0.0076137 -0.0113 0.222 0.3141 0.4509 -0.125 -0.088555 -0.1766 0.1519 0.3136 3614689 BPBio1_001268 [O-][N+](=O)c1cc([N+](=O)[O-])c2[nH]c(=O)c(=O)[nH]c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J15 compound treatment -0.083 -0.037614 -0.0557 -0.211 -0.1189 -0.1707 -0.25 -0.21355 -0.4258 -0.3765 -0.8148 2245 BPBio1_001269 C(N1CCN(CC1)c2ncccn2)c3ccc4OCOc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J16 compound treatment 0.737 0.78239 1.1576 0.75 0.8421 1.2088 0.643 0.67945 1.3547 2.1484 0.9977 733 BPBio1_001270 CC1(CC2CC3(C)C1)CC(N)(C2)C3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J17 compound treatment 0.15 0.19539 0.2891 0.133 0.2251 0.3231 0.0 0.036445 0.0727 0.3954 0.8995 3614480 BPBio1_001271 CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J18 compound treatment -0.13 -0.084614 -0.1252 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.0924 0.3593 907387 BPBio1_001272 C[C@@]1(N[C@@H]2Cc3ccccc31)c4ccccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J19 compound treatment -0.05 -0.0046137 -0.0068 0.105 0.1971 0.2829 0.067 0.10345 0.2063 0.2785 0.7952 3614482 BPBio1_001273 CN1CCN(CC1)C2=Cc3ccccc3Oc4ccc(Cl)cc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J20 compound treatment 1.909 1.9544 2.0219 4.389 4.4811 2.5044 0.684 0.72045 1.4365 3.4427 0.9767 3614694 BPBio1_001274 NCCCCCCCCCCNCCCN 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J21 compound treatment -0.409 -0.36361 -0.538 -0.937 -0.8449 -1.2128 -0.667 -0.63055 -1.2573 -1.7367 -0.9501 3614484 BPBio1_001275 Cc1c(noc1C2CCN(CCc3ccccc3)CC2)c4ccc(Cl)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J22 compound treatment 0.545 0.59039 0.8735 3.895 3.9871 2.4413 2.412 2.4484 2.9334 3.6074 0.9214 1586 BPBio1_001276 NCCCCNCCCN 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J23 mock treatment 0.091 0.13639 0.2018 0.2 0.2921 0.4193 0.0 0.036445 0.0727 0.4005 0.8505 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 J24 mock treatment 0.03 0.075386 0.1115 0.13 0.2221 0.3188 -0.105 -0.068555 -0.1367 0.1695 0.4653 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K01 compound treatment -0.5 -0.45461 -0.6726 -0.263 -0.1709 -0.2453 -0.333 -0.29655 -0.5913 -0.8714 -0.9384 3177059 BPBio1_001277 CCCCCCN(CCCCCC)C(=O)Cc1c([nH]c2ccccc12)c3ccc(F)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K02 compound treatment 0.0 0.045386 0.0672 -0.174 -0.081896 -0.1176 -0.187 -0.15055 -0.3002 -0.2024 -0.6147 907215 BPBio1_001278 CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K03 compound treatment -0.23 -0.18461 -0.2731 -0.115 -0.022896 -0.0329 -0.233 -0.19655 -0.3919 -0.4029 -0.8415 3188147 BPBio1_001279 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)C(N3C2=O)C(=O)O)c4c(F)cccc4Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K04 compound treatment 0.227 0.27239 0.403 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.3999 0.8629 3616874 BPBio1_001280 CC(=O)N[C@@H](CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K05 compound treatment -0.318 -0.27261 -0.4033 0.125 0.2171 0.3116 0.2 0.23645 0.4714 0.2192 0.3158 2920 BPBio1_001281 CCN(CC)c1cc(C)nc2ncnn12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K06 compound treatment 0.261 0.30639 0.4533 0.125 0.2171 0.3116 0.067 0.10345 0.2063 0.5607 0.9544 3616879 BPBio1_001282 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4COP(=O)(O)OC4C3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K07 compound treatment 0.095 0.14039 0.2077 0.3 0.3921 0.5628 -0.125 -0.088555 -0.1766 0.3429 0.5484 3616859 BPBio1_001283 CN(C)[C@@H]1CCCCC(C1)OC2c3ccccc3CCc4ccccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K08 compound treatment 0.571 0.61639 0.912 0.313 0.4051 0.5815 0.286 0.32245 0.6429 1.2335 0.9803 907479 BPBio1_001284 CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K09 compound treatment 0.087 0.13239 0.1959 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 0.1278 0.5966 3078457 BPBio1_001285 CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K10 compound treatment 0.077 0.12239 0.1811 0.158 0.2501 0.359 -0.167 -0.13055 -0.2603 0.1615 0.3372 3188280 BPBio1_001286 COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K11 compound treatment 0.08 0.12539 0.1855 0.105 0.1971 0.2829 0.294 0.33045 0.6589 0.6509 0.8788 1022844 BPBio1_001287 Oc1ccc(O)c(c1)S(=O)(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K12 compound treatment -0.333 -0.28761 -0.4255 -0.263 -0.1709 -0.2453 -0.105 -0.068555 -0.1367 -0.4662 -0.9145 1221 BPBio1_001288 CN(C)CCOC(=O)C(c1ccccc1)C2(O)CCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K13 compound treatment -0.4 -0.35461 -0.5247 -0.526 -0.4339 -0.6228 -0.412 -0.37555 -0.7488 -1.0948 -0.9896 1779 BPBio1_001289 COc1nc(C)nc(Cl)c1NC2=NCCN2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K14 compound treatment 0.1 0.14539 0.2151 -0.214 -0.1219 -0.175 -0.125 -0.088555 -0.1766 -0.0788 -0.2396 3188281 BPBio1_001290 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2C[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K15 compound treatment -0.273 -0.22761 -0.3368 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 -0.1533 -0.4178 1326779 BPBio1_001291 CCNCC(O)c1cccc(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K16 compound treatment 0.217 0.26239 0.3882 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 0.2504 0.6326 1000336 BPBio1_001292 CC(C)NC[C@H](O)c1ccc(O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K17 compound treatment 0.0 0.045386 0.0672 0.235 0.3271 0.4695 0.357 0.39345 0.7845 0.7628 0.8321 220 BPBio1_001293 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K18 compound treatment 0.087 0.13239 0.1959 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.3085 0.9835 2121 BPBio1_001294 Oc1ccc(cc1)c2oc3cc(O)cc(O)c3c(=O)c2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K19 compound treatment 0.273 0.31839 0.4711 0.263 0.3551 0.5097 -0.062 -0.025555 -0.051 0.5369 0.7714 3616862 BPBio1_001295 CCOC1O[C@H]([C@@H](COCc2ccccc2)OCc3ccccc3)[C@H](OCc4ccccc4)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K20 compound treatment 0.636 0.68139 1.0081 0.188 0.2801 0.4021 0.267 0.30345 0.605 1.1635 0.9363 865102 BPBio1_001296 O=C(CCNNC(=O)c1ccncc1)NCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K21 compound treatment -0.435 -0.38961 -0.5765 0.176 0.2681 0.3849 0.125 0.16145 0.3219 0.0752 0.0984 3188150 BPBio1_001297 CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K22 compound treatment 0.154 0.19939 0.295 0.0 0.092104 0.1322 0.15 0.18645 0.3718 0.4613 0.9363 3616885 BPBio1_001298 CC(=CCC/C(=C/CC1=C(C)C(=O)c2ccccc2C1=O)/C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K23 mock treatment 0.0 0.045386 0.0672 -0.211 -0.1189 -0.1707 0.056 0.092445 0.1843 0.0467 0.1794 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 K24 mock treatment -0.2 -0.15461 -0.2288 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.0138 -0.0503 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L01 compound treatment 0.182 0.22739 0.3364 0.167 0.2591 0.3719 0.176 0.21245 0.4236 0.6535 0.9955 3544 BPBio1_001299 Clc1ccc(cc1)N2CCN(Cc3c[nH]c4ncccc34)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L02 compound treatment -0.111 -0.065614 -0.0971 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.2153 0.5734 1001868 BPBio1_001300 OC(=O)[C@H]1C[C@H](N1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L03 compound treatment 0.2 0.24539 0.3631 0.118 0.2101 0.3016 0.2 0.23645 0.4714 0.6559 0.9832 3061599 BPBio1_001301 Cc1cccc(c1)C(=O)NCN2CCN(CC2)c3ccccc3C#N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L04 compound treatment 0.111 0.15639 0.2314 0.059 0.1511 0.2169 0.063 0.099445 0.1983 0.3733 0.998 3614696 BPBio1_001302 Cc1onc(O)c1C[C@@H](N)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L05 compound treatment -0.129 -0.083614 -0.1237 0.059 0.1511 0.2169 0.118 0.15445 0.3079 0.2316 0.5842 3614551 BPBio1_001303 CCCN(C/C=C/I)C1CCc2cccc(O)c2C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L06 compound treatment -0.167 -0.12161 -0.1799 -0.111 -0.018896 -0.0271 -0.059 -0.022555 -0.045 -0.1455 -0.7763 832310 BPBio1_001304 Cc1onc(O)c1C[C@H](N)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L07 compound treatment 0.84 0.88539 1.31 0.016 0.1081 0.1552 0.263 0.29945 0.5971 1.1906 0.8223 3614489 BPBio1_001305 C1CCN(C1)C2(CCCCC2)c3cc4ccccc4s3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L08 compound treatment 0.273 0.31839 0.4711 0.095 0.1871 0.2686 0.15 0.18645 0.3718 0.6417 0.976 2122 BPBio1_001306 CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L09 compound treatment 0.032 0.077386 0.1145 -0.15 -0.057896 -0.0831 0.095 0.13145 0.2621 0.1694 0.5689 3614491 BPBio1_001307 C(NC1(CCCCC1)c2cc3ccccc3s2)C4CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L10 compound treatment 0.4 0.44539 0.659 0.217 0.3091 0.4437 0.0 0.036445 0.0727 0.6786 0.8506 2310 BPBio1_001308 C[C@H](C[C@H](N)C(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L11 compound treatment 0.323 0.36839 0.545 0.083 0.1751 0.2514 0.278 0.31445 0.627 0.8218 0.9468 3177054 BPBio1_001309 CN1C2CCC1CC(C2)OC(c3ccc(F)cc3)c4ccc(F)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L12 compound treatment -0.094 -0.048614 -0.0719 0.05 0.1421 0.204 -0.056 -0.019555 -0.039 0.0537 0.2445 1111508 BPBio1_001310 OC(=O)c1cc(O)c2cc(Cl)ccc2n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L13 compound treatment 0.0 0.045386 0.0672 -0.222 -0.1299 -0.1865 0.059 0.095445 0.1903 0.041 0.1492 907242 BPBio1_001311 CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccc(Cl)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L14 compound treatment -0.8 -0.75461 -1.1165 -0.235 -0.1429 -0.2051 0.0 0.036445 0.0727 -0.7211 -0.6339 2191 BPBio1_001312 NS(=O)(=O)c1cccc2c3[nH]c(=O)c(=O)[nH]c3cc([N+](=O)[O-])c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L15 compound treatment -0.514 -0.46861 -0.6933 -0.3 -0.2079 -0.2984 -0.2 -0.16355 -0.3261 -0.7609 -0.9253 3614496 BPBio1_001313 C(CN1CCN(C/C=C/c2ccccc2)CC1)OC(c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L16 compound treatment 0.828 0.87339 1.2922 0.278 0.3701 0.5313 0.375 0.41145 0.8204 1.5264 0.9421 3614699 BPBio1_001314 CCCNC(=O)N1N=C(c2ccc(N)cc2)c3cc4OCOc4cc3C1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L17 compound treatment 0.306 0.35139 0.5199 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.4624 0.8187 3393 BPBio1_001315 C(CN1CCN(CCOC(c2ccccc2)c3ccccc3)CC1)Cc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L18 compound treatment 0.179 0.22439 0.332 0.0 0.092104 0.1322 0.118 0.15445 0.3079 0.4458 0.945 1031 BPBio1_001316 COc1ccc(cc1)C(=O)N2CCCC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L19 compound treatment 0.346 0.39139 0.5791 -0.051 0.041104 0.059 -0.316 -0.27955 -0.5574 0.0466 0.0578 3614500 BPBio1_001317 Fc1ccc(cc1)C(OCCN2CCN(C/C=C/c3ccccc3)CC2)c4ccc(F)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L20 compound treatment -0.088 -0.042614 -0.063 -0.182 -0.089896 -0.129 0.0 0.036445 0.0727 -0.0689 -0.4284 68561 BPBio1_001318 O=C(N1CCCCC1)c2ccc3OCOc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L21 compound treatment -0.554 -0.50861 -0.7525 0.348 0.4401 0.6318 -0.091 -0.054555 -0.1088 -0.1325 -0.1341 3614504 BPBio1_001319 C1NCc2ccccc2C1c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L22 compound treatment -0.03 0.015386 0.0228 0.417 0.5091 0.7308 0.095 0.13145 0.2621 0.5864 0.755 1488 BPBio1_001320 NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C3CC4CC3C=C4)cc1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L23 mock treatment -0.273 -0.22761 -0.3368 0.125 0.2171 0.3116 0.105 0.14145 0.282 0.1483 0.2754 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 L24 mock treatment 0.097 0.14239 0.2107 -0.2 -0.1079 -0.1549 -0.158 -0.12155 -0.2424 -0.1077 -0.3021 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M01 compound treatment -0.056 -0.010614 -0.0157 -0.158 -0.065896 -0.0946 0.19 0.22645 0.4515 0.197 0.4268 3614726 BPBio1_001321 CCCCCCN(CCCCCC)C(=O)Cc1c([nH]c2ccc(Cl)cc12)c3ccc(Cl)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M02 compound treatment 0.72 0.76539 1.1324 0.619 0.7111 1.0208 0.556 0.59245 1.1813 1.9252 0.9982 735 BPBio1_001322 NNC(=O)c1ccncc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M03 compound treatment -0.421 -0.37561 -0.5557 -0.412 -0.3199 -0.4592 -0.2 -0.16355 -0.3261 -0.7743 -0.9785 3480040 BPBio1_001323 COC(=O)C1=C(C)NC(=C(C1c2cccc3nonc23)C(=O)OC(C)C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M04 compound treatment -0.158 -0.11261 -0.1666 0.2 0.2921 0.4193 0.214 0.25045 0.4994 0.4342 0.6452 2929 BPBio1_001324 CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(=CC[C@H]2N)CN)[C@H](O)[C@H]1O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M05 compound treatment 0.05 0.095386 0.1411 0.125 0.2171 0.3116 0.4 0.43645 0.8702 0.7638 0.8169 1077199 BPBio1_001325 CCNC1(CCCCC1=O)c2cccs2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M06 compound treatment 0.0 0.045386 0.0672 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 0.0535 0.4876 3173761 BPBio1_001326 N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M07 compound treatment -0.6 -0.55461 -0.8206 -0.588 -0.4959 -0.7118 -0.333 -0.29655 -0.5913 -1.2261 -0.9914 3069807 BPBio1_001327 CNC(C)CCC=C(C)C.OC(C(O)C(O)C(=O)O)C(O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M08 compound treatment 0.043 0.088386 0.1308 0.125 0.2171 0.3116 0.133 0.16945 0.3379 0.4505 0.9427 3616891 BPBio1_001328 O[C@H]1C[C@](O)(C[C@H](O)[C@@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M09 compound treatment -0.05 -0.0046137 -0.0068 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 0.0166 0.2021 3188151 BPBio1_001329 CC1CS(=O)(=O)CCN1/N=C/c2ccc(o2)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M10 compound treatment 3.1 3.1454 2.3487 2.0 2.0921 2.0393 2.286 2.3224 2.8837 4.1983 0.9898 3616894 BPBio1_001330 C[C@H]1O[C@@H](O[C@@H]/2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(=O)O)C[C@@H](O)C[C@H]4OC4\C=C\C(=O)O[C@H](C)C\C=C\C=C\C=C\C=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M11 compound treatment -0.15 -0.10461 -0.1548 0.056 0.1481 0.2126 0.188 0.22445 0.4475 0.2918 0.5621 1698 BPBio1_001331 N#Cc1ccc(cc1)C(c2ccc(C#N)cc2)n3cncn3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M12 compound treatment 2.96 3.0054 2.3194 6.947 7.0391 2.7203 14.235 14.271 4.1239 5.2907 0.9694 3616896 BPBio1_001332 COC(=O)C1C(=CC=C2c3cc4[nH]c(cc5nc(cc6[nH]c(cc(n3)[C@]12C)c(C)c6CCC(=O)O)c(CCC(=O)O)c5C)c(C=C)c4C)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M13 compound treatment -0.211 -0.16561 -0.245 -0.158 -0.065896 -0.0946 -0.4 -0.36355 -0.7249 -0.6146 -0.7971 3174242 BPBio1_001333 OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M14 compound treatment 0.038 0.083386 0.1234 0.143 0.2351 0.3375 -0.105 -0.068555 -0.1367 0.1872 0.4868 1000348 BPBio1_001334 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M15 compound treatment -0.474 -0.42861 -0.6342 0.118 0.2101 0.3016 0.4 0.43645 0.8702 0.3104 0.2776 3188152 BPBio1_001335 CC(N)C(=O)Nc1c(C)cccc1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M16 compound treatment -0.1 -0.054614 -0.0808 0.133 0.2251 0.3231 0.231 0.26745 0.5333 0.4478 0.7122 3069861 BPBio1_001336 CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2C(C[C@@H]3CCC[C@@H]32)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M17 compound treatment 0.05 0.095386 0.1411 0.25 0.3421 0.4911 -0.2 -0.16355 -0.3261 0.1767 0.2915 3188153 BPBio1_001337 CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O.C(CNCc1ccccc1)NCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M18 compound treatment -0.286 -0.24061 -0.356 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 -0.1386 -0.3789 1517 BPBio1_001338 CCC1(NC(=O)N(C)C1=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M19 compound treatment 0.095 0.14039 0.2077 0.059 0.1511 0.2169 0.214 0.25045 0.4994 0.5335 0.9155 1795 BPBio1_001339 Cc1nc2CCCCn2c(=O)c1CCN3CCC(CC3)c4noc5cc(F)ccc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M20 compound treatment 0.364 0.40939 0.6057 0.375 0.4671 0.6705 0.2 0.23645 0.4714 1.009 0.99 3616904 BPBio1_001340 CCC(C)N1CCC2(CC1)NC3=C4NC(=O)/C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)/C=C/O[C@@]5(C)Oc6c(C5=O)c(C3=N2)c(C4=O)c(O)c6C)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M21 compound treatment 0.105 0.15039 0.2225 0.0 0.092104 0.1322 -0.077 -0.040555 -0.0809 0.1581 0.5831 1001638 BPBio1_001341 CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M22 compound treatment 0.45 0.49539 0.733 0.111 0.2031 0.2915 0.143 0.17945 0.3578 0.7981 0.9214 3069862 BPBio1_001342 CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M23 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.2296 0.9272 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 M24 mock treatment 0.519 0.56439 0.835 0.65 0.7421 1.0653 1.471 1.5074 2.4552 2.5146 0.8969 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N01 compound treatment 0.19 0.23539 0.3483 0.353 0.4451 0.6389 -0.158 -0.12155 -0.2424 0.43 0.5607 3614505 BPBio1_001343 CC(C)[C@@]1(NC(=O)[C@@H]2CC3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N02 compound treatment 1.05 1.0954 1.5827 0.278 0.3701 0.5313 0.25 0.28645 0.5711 1.5503 0.8786 3614700 BPBio1_001344 NC(=O)C[C@H](NC(=O)Cc1ccc(O)cc1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N03 compound treatment 0.042 0.087386 0.1293 0.05 0.1421 0.204 -0.062 -0.025555 -0.051 0.163 0.6604 437 BPBio1_001345 CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N04 compound treatment 0.273 0.31839 0.4711 0.556 0.6481 0.9303 0.429 0.46545 0.9281 1.3449 0.9634 3614702 BPBio1_001346 N[C@@H](C(=O)O)c1ccc(O)c(c1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N05 compound treatment 0.571 0.61639 0.912 0.313 0.4051 0.5815 0.143 0.17945 0.3578 1.0688 0.9382 907498 BPBio1_001347 CN1CCc2cc(Br)c(O)cc2C(C1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N06 compound treatment 0.182 0.22739 0.3364 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.4103 0.8966 3614705 BPBio1_001348 N[C@H](CCC(=O)NCC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N07 compound treatment -0.19 -0.14461 -0.214 -0.111 -0.018896 -0.0271 -0.071 -0.034555 -0.0689 -0.179 -0.7905 3061056 BPBio1_001349 Ic1ccc(cc1)N2CCN(Cc3c[nH]c4ncccc34)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N08 compound treatment -0.042 0.0033863 0.005 0.105 0.1971 0.2829 0.118 0.15445 0.3079 0.344 0.8226 949 BPBio1_001350 OC(=O)c1cc(O)c2ccccc2n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N09 compound treatment -0.154 -0.10861 -0.1607 -0.556 -0.4639 -0.6659 -0.353 -0.31655 -0.6312 -0.8417 -0.9036 1001908 BPBio1_001351 Oc1ccc2C[C@H]3N(CC=C)CCc4cccc(c34)-c2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N10 compound treatment 0.571 0.61639 0.912 0.85 0.9421 1.3523 0.75 0.78645 1.5681 2.2126 0.9779 1496 BPBio1_001352 CSc1ccc2Sc3ccccc3CC(N4CCN(C)CC4)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N11 compound treatment 0.227 0.27239 0.403 0.421 0.5131 0.7365 0.235 0.27145 0.5412 0.9704 0.9714 907195 BPBio1_001353 Oc1cc2[C@H](CN(CC=C)CCc2c(Br)c1O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N12 compound treatment 0.5 0.54539 0.8069 0.167 0.2591 0.3719 0.053 0.089445 0.1783 0.7836 0.8647 907494 BPBio1_001354 CCCN(CCC)C1CCc2cccc(O)c2C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N13 compound treatment -0.143 -0.097614 -0.1444 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 -0.014 -0.083 907136 BPBio1_001355 NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C3(CC4CC5CC(C4)C3)C5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N14 compound treatment 0.238 0.28339 0.4193 -0.053 0.039104 0.0561 0.125 0.16145 0.3219 0.4603 0.866 3304 BPBio1_001356 Fc1ccc(cc1)C(=O)C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N15 compound treatment 0.625 0.67039 0.9919 0.55 0.6421 0.9217 0.688 0.72445 1.4445 1.9388 0.9792 1001864 BPBio1_001357 CN1CC(=C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N16 compound treatment -0.278 -0.23261 -0.3442 -0.071 0.021104 0.0303 -0.167 -0.13055 -0.2603 -0.3315 -0.7663 614200 BPBio1_001358 CN1C2CCC1CC(C2)OC(=O)c3cc(Cl)cc(Cl)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N17 compound treatment 0.08 0.12539 0.1855 0.294 0.3861 0.5542 0.357 0.39345 0.7845 0.88 0.8996 1438259 BPBio1_001359 CC(CO)NC(=O)C1CN(C)C2Cc3c[nH]c4cccc(C2=C1)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N18 mock treatment 0.348 0.39339 0.582 0.176 0.2681 0.3849 0.267 0.30345 0.605 0.9076 0.9827 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N19 compound treatment 0.64 0.68539 1.0141 -0.19 -0.097896 -0.1405 0.286 0.32245 0.6429 0.8755 0.7242 3187750 BPBio1_001360 CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N20 compound treatment 0.162 0.20739 0.3068 0.9 0.9921 1.4241 0.882 0.91845 1.8313 2.0567 0.8789 907388 BPBio1_001361 Cc1[nH]c2ccc(O)cc2c1CCN 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N21 compound treatment 0.043 0.088386 0.1308 0.167 0.2591 0.3719 0.059 0.095445 0.1903 0.4001 0.914 907229 BPBio1_001362 Oc1cc2C(CN(CC=C)CCc2c(Cl)c1O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N22 compound treatment 0.85 0.89539 1.3248 1.263 1.3551 1.7281 4.889 4.9254 3.5148 3.7918 0.9171 3294 BPBio1_001363 COc1ccccc1N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N23 mock treatment 0.0 0.045386 0.0672 0.053 0.1451 0.2083 0.118 0.15445 0.3079 0.3368 0.8916 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 N24 mock treatment 0.032 0.077386 0.1145 0.227 0.3191 0.4581 0.0 0.036445 0.0727 0.3725 0.7798 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O01 compound treatment -0.25 -0.20461 -0.3027 -0.111 -0.018896 -0.0271 -0.353 -0.31655 -0.6312 -0.5549 -0.792 3614727 BPBio1_001364 COc1c(nc2ccc(NCc3cccc(OC)c3)nn12)c4ccc(N)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O02 compound treatment 0.048 0.093386 0.1382 0.037 0.1291 0.1853 0.188 0.22445 0.4475 0.4451 0.8838 1002512 BPBio1_001365 OC(=O)c1ccncc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O03 compound treatment -0.476 -0.43061 -0.6371 -0.353 -0.2609 -0.3745 -0.049 -0.012555 -0.025 -0.5985 -0.8094 2080909 BPBio1_001366 CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c3cc(ccc13)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O04 compound treatment -0.174 -0.12861 -0.1903 0.158 0.2501 0.359 -0.187 -0.15055 -0.3002 -0.0759 -0.1502 3856 BPBio1_001367 CNC1(C)C2CCC(C2)C1(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O05 compound treatment -0.348 -0.30261 -0.4477 0.194 0.2861 0.4107 0.333 0.36945 0.7366 0.4039 0.423 3069809 BPBio1_001368 CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O06 compound treatment 0.348 0.39339 0.582 0.125 0.2171 0.3116 0.143 0.17945 0.3578 0.7225 0.9622 3199 BPBio1_001369 CNNCc1ccc(cc1)C(=O)NC(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O07 compound treatment 0.182 0.22739 0.3364 -0.192 -0.099896 -0.1434 0.133 0.16945 0.3379 0.3065 0.6156 3616863 BPBio1_001370 CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O08 compound treatment 0.091 0.13639 0.2018 0.5 0.5921 0.8499 0.4 0.43645 0.8702 1.1096 0.8999 3616911 BPBio1_001371 NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)/C(=C/NC(=O)N)/NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)[C@H]2C[C@H](O)N=C(N)N2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O09 compound treatment -0.318 -0.27261 -0.4033 -0.235 -0.1429 -0.2051 -0.2 -0.16355 -0.3261 -0.5396 -0.9674 3177327 BPBio1_001372 CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[N+]5(C)CCCCC5)[N+]6(C)CCCCC6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O10 compound treatment 0.0 0.045386 0.0672 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.249 0.8089 3069863 BPBio1_001373 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O11 compound treatment 0.25 0.29539 0.437 0.222 0.3141 0.4509 0.412 0.44845 0.8942 1.0289 0.9417 1511611 BPBio1_001374 CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O12 compound treatment 0.172 0.21739 0.3216 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.304 0.8557 1509 BPBio1_001375 Cn1c(COC(=O)N)ncc1[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O13 compound treatment -1.0 -0.95461 -1.4124 -0.304 -0.2119 -0.3042 -0.529 -0.49255 -0.9821 -1.5581 -0.8919 3616868 BPBio1_001376 OC/C=C/1\C[N@+]2(CC=C)CC[C@]3([C@@H]2C[C@@H]1C4=CN5C6C(=CN7C43)[C@H]\8C[C@H]9[C@@]6(CC[N@@+]9(CC=C)C/C8=C\CO)c%10ccccc5%10)c%11ccccc7%11 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O14 compound treatment 0.045 0.090386 0.1337 -0.176 -0.083896 -0.1204 -0.187 -0.15055 -0.3002 -0.1656 -0.4732 1829 BPBio1_001377 CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O15 compound treatment -0.148 -0.10261 -0.1518 0.0 0.092104 0.1322 -0.021 0.015445 0.0308 0.0065 0.0317 2747 BPBio1_001378 Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O16 compound treatment 1.286 1.3314 1.7332 1.556 1.6481 1.8711 0.611 0.64745 1.2909 2.8263 0.9887 1078453 BPBio1_001379 Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O17 compound treatment -0.12 -0.074614 -0.1104 -0.065 0.027104 0.0389 0.067 0.10345 0.2063 0.0778 0.3281 3069810 BPBio1_001380 COc1ccc(C[C@](C)(N)C(=O)O)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O18 compound treatment 0.615 0.66039 0.9771 0.188 0.2801 0.4021 0.357 0.39345 0.7845 1.2492 0.9492 3616914 BPBio1_001381 CO/N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[N+]3(C)CCCC3)/c4csc(N)n4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O19 compound treatment 0.458 0.50339 0.7448 -0.143 -0.050896 -0.0731 0.133 0.16945 0.3379 0.5829 0.7099 3069811 BPBio1_001382 C[C@@H]1CN(CC[C@]1(C(=O)O)c2ccccc2)[C@H]3CC[C@](CC3)(C#N)c4ccc(F)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O20 compound treatment 0.565 0.61039 0.9031 0.125 0.2171 0.3116 0.188 0.22445 0.4475 0.9597 0.9097 3188289 BPBio1_001383 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O21 compound treatment -0.19 -0.14461 -0.214 0.438 0.5301 0.7609 0.533 0.56945 1.1354 0.9713 0.7021 3188156 BPBio1_001384 CN(C)c1ccc2[n+](C)c(/C=C\c3cc(C)n(c3C)c4ccccc4)ccc2c1.OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)O)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O22 compound treatment -0.429 -0.38361 -0.5676 0.263 0.3551 0.5097 0.3 0.33645 0.6708 0.3539 0.3484 2884 BPBio1_001385 CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O23 mock treatment 0.125 0.17039 0.2521 -0.167 -0.074896 -0.1075 0.118 0.15445 0.3079 0.2613 0.6338 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 O24 mock treatment -0.231 -0.18561 -0.2746 -0.211 -0.1189 -0.1707 0.056 0.092445 0.1843 -0.1507 -0.4048 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P01 compound treatment 0.217 0.26239 0.3882 0.389 0.4811 0.6906 0.353 0.38945 0.7765 1.0712 0.9656 3614511 BPBio1_001386 CCCN(CCC)C1CCc2cc(O)c(O)cc2C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P02 compound treatment -0.643 -0.59761 -0.8842 0.176 0.2681 0.3849 0.125 0.16145 0.3219 -0.1024 -0.1008 539732 BPBio1_001387 C1CN(CCN1)c2cccc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P03 compound treatment 0.182 0.22739 0.3364 0.05 0.1421 0.204 -0.158 -0.12155 -0.2424 0.1721 0.3724 907269 BPBio1_001388 CCCN(CCC)CCc1ccc(O)c(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P04 compound treatment 1.483 1.5284 1.8386 0.833 0.9251 1.3279 0.813 0.84945 1.6937 2.8061 0.9913 907481 BPBio1_001389 [O-][N+](=O)c1ccc2nc(ccc2c1)N3CCNCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P05 compound treatment -0.034 0.011386 0.0168 -0.016 0.076104 0.1092 -0.059 -0.022555 -0.045 0.0468 0.3925 907267 BPBio1_001390 CN1CCc2cc(O)cc-3c2[C@H]1Cc4ccc(O)c(O)c43 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P06 compound treatment 0.897 0.94239 1.3943 0.333 0.4251 0.6102 0.111 0.14745 0.294 1.3271 0.8561 1096365 BPBio1_001391 CN1CCC(=C2c3ccsc3CCc4ccccc24)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P07 compound treatment 0.37 0.41539 0.6146 -0.066 0.026104 0.0375 0.4 0.43645 0.8702 0.8789 0.8245 907268 BPBio1_001392 CCCN1CCc2cc(O)cc-3c2[C@H]1Cc4ccc(O)c(O)c43 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P08 compound treatment 0.107 0.15239 0.2255 0.429 0.5211 0.748 0.381 0.41745 0.8323 1.0426 0.9133 1494 BPBio1_001393 C1CN(CCN1)c2ccc3ccccc3n2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P09 compound treatment -0.068 -0.022614 -0.0335 -0.125 -0.032896 -0.0472 -0.08 -0.043555 -0.0868 -0.0967 -0.9268 1501 BPBio1_001394 NCCc1ccc(O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P10 compound treatment 0.588 0.63339 0.9371 0.292 0.3841 0.5514 0.278 0.31445 0.627 1.2214 0.9731 907496 BPBio1_001395 O=C1NCN(c2ccccc2)C31CCN(CC4COc5ccccc5O4)CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P11 compound treatment 0.697 0.74239 1.0984 1.269 1.3611 1.7314 1.0 1.0364 2.0666 2.8269 0.9711 2060500 BPBio1_001396 NCCc1cccc(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P12 compound treatment -0.971 -0.92561 -1.3695 0.042 0.1341 0.1925 0.211 0.24745 0.4934 -0.3947 -0.2688 3614541 BPBio1_001397 CN1C(=O)COc2c(cc(Cl)cc12)C(=O)NC3CN4CCC3CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P13 compound treatment 0.0 0.045386 0.0672 -0.095 -0.0028959 -0.0042 -0.118 -0.081555 -0.1626 -0.0575 -0.3268 3614515 BPBio1_001398 CN(C)S(=O)(=O)N[C@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P14 compound treatment 1.7 1.7454 1.9385 0.882 0.9741 1.3983 1.294 1.3304 2.3263 3.2696 0.9803 3614543 BPBio1_001399 C(COc1ccc2OCOc2c1)CN3CCN(CC3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P15 compound treatment 0.484 0.52939 0.7833 0.211 0.3031 0.4351 0.125 0.16145 0.3219 0.8893 0.934 907466 BPBio1_001400 CCCN1CCO[C@H]2[C@H]1COc3ccc(O)cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P16 compound treatment 2.7 2.7454 2.2599 4.412 4.5041 2.5071 4.733 4.7694 3.4913 4.768 0.9818 907201 BPBio1_001401 CN1CCC(CC1)c2c[nH]c3ccc(O)cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P17 compound treatment -0.034 0.011386 0.0168 -0.133 -0.040896 -0.0587 -0.235 -0.19855 -0.3959 -0.2527 -0.6309 907456 BPBio1_001402 CCCN(CCc1ccccc1)C2CCc3c(O)cccc3C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P18 compound treatment 1.893 1.9384 2.0159 0.722 0.8141 1.1686 0.389 0.42545 0.8483 2.3284 0.9389 1504 BPBio1_001403 O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P19 compound treatment -0.286 -0.24061 -0.356 -0.06 0.032104 0.0461 -0.05 -0.013555 -0.027 -0.1945 -0.5404 1001905 BPBio1_001404 CCCN1CCc2cccc-3c2[C@H]1Cc4ccc(O)c(O)c43 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P20 compound treatment -0.036 0.0093863 0.0139 0.273 0.3651 0.5241 0.238 0.27445 0.5472 0.6265 0.8267 907224 BPBio1_001405 NCCc1c[nH]c2ccc(cc12)C(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P21 compound treatment -0.447 -0.40161 -0.5942 0.444 0.5361 0.7696 0.25 0.28645 0.5711 0.431 0.3822 1002009 BPBio1_001406 CCN(CC)C(=O)N[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P22 compound treatment 0.897 0.94239 1.3943 0.0 0.092104 0.1322 0.579 0.61545 1.2271 1.5898 0.8538 3614549 BPBio1_001407 OCc1ccccc1N2CCN(CCN(C(=O)C3CCCCC3)c4ccccn4)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P23 mock treatment 0.161 0.20639 0.3054 0.143 0.2351 0.3375 0.25 0.28645 0.5711 0.7009 0.9597 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2323 P24 mock treatment 0.189 0.23439 0.3468 0.192 0.2841 0.4078 -0.05 -0.013555 -0.027 0.4201 0.7837 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A01 compound treatment 1.444 1.4894 1.819 3.222 3.3141 2.335 2.053 2.0894 2.7823 4.0047 0.9858 2019929 DHPC8.1_000001 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)O)c3ccsc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A02 compound treatment -0.273 -0.22761 -0.3368 -0.222 -0.1299 -0.1865 0.125 0.16145 0.3219 -0.1162 -0.2316 3557052 DHPC8.1_000002 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)NCc2ccccc2)c3cccs3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A03 compound treatment -0.263 -0.21761 -0.322 -0.375 -0.2829 -0.4061 -0.214 -0.17755 -0.354 -0.6247 -0.9954 3556472 DHPC8.1_000003 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)O)c3csc4ccccc34)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A04 compound treatment 0.0 0.045386 0.0672 0.063 0.1551 0.2226 0.154 0.19045 0.3797 0.3866 0.8681 3557032 DHPC8.1_000004 COc1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)Nc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A05 compound treatment -0.45 -0.40461 -0.5986 -0.187 -0.094896 -0.1362 -0.214 -0.17755 -0.354 -0.6287 -0.8871 2020334 DHPC8.1_000005 CC(C)[C@H]1C[C@@H](OCCCCO)OC(=C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A06 compound treatment 1.318 1.3634 1.7514 0.889 0.9811 1.4083 -0.05 -0.013555 -0.027 1.8087 0.8047 3557033 DHPC8.1_000006 COc1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)N3CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A07 compound treatment -0.15 -0.10461 -0.1548 -0.111 -0.018896 -0.0271 -0.067 -0.030555 -0.0609 -0.1402 -0.8318 2019875 DHPC8.1_000007 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A08 compound treatment -0.4 -0.35461 -0.5247 -0.187 -0.094896 -0.1362 -0.062 -0.025555 -0.051 -0.411 -0.7549 3556956 DHPC8.1_000008 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)Nc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A09 compound treatment -0.111 -0.065614 -0.0971 -0.187 -0.094896 -0.1362 -0.154 -0.11755 -0.2344 -0.27 -0.9377 3556348 DHPC8.1_000009 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)O)c2csc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A10 compound treatment -0.381 -0.33561 -0.4966 0.222 0.3141 0.4509 0.133 0.16945 0.3379 0.1687 0.2246 3557040 DHPC8.1_000010 CNC(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A11 compound treatment -0.05 -0.0046137 -0.0068 0.167 0.2591 0.3719 0.063 0.099445 0.1983 0.3253 0.7716 2020415 DHPC8.1_000011 COC(=O)c1ccc(cc1)[C@H]2C[C@@H](OCCCCO)OC(=C2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A12 compound treatment 9.074 9.1194 2.8992 7.737 7.8291 2.765 6.353 6.3894 3.6927 5.4022 0.9915 2020331 DHPC8.1_000012 CC(C)[C@H]1C[C@@H](OCCCCO)OC(=C1)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A13 mock treatment 0.059 0.10439 0.1544 -0.579 -0.4869 -0.6989 -0.421 -0.38455 -0.7668 -0.757 -0.7217 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A14 mock treatment -0.105 -0.059614 -0.0882 0.111 0.2031 0.2915 0.267 0.30345 0.605 0.4667 0.689 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A15 compound treatment -0.211 -0.16561 -0.245 -0.062 0.030104 0.0432 0.077 0.11345 0.2262 0.0141 0.0419 3556774 DHPC8.1_000013 COc1ccc(cc1)[C@@H]2C[C@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A16 compound treatment 0.3 0.34539 0.511 0.235 0.3271 0.4695 0.462 0.49845 0.9939 1.1399 0.9404 3640820 DHPC8.1_000014 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)N3CCCCC3)c4ccc-5c(Cc6ccccc65)c4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A17 compound treatment 0.1 0.14539 0.2151 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.3196 0.9803 2019902 DHPC8.1_000015 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)O)c3ccc4OCOc4c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A18 compound treatment 0.87 0.91539 1.3544 3.25 3.3421 2.34 3.143 3.1794 3.1679 3.962 0.9513 3557021 DHPC8.1_000016 CC(C)[C@@H]1C[C@H](OCCCCO)OC(=C1)C(=O)N2CCCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A19 compound treatment -0.25 -0.20461 -0.3027 -0.15 -0.057896 -0.0831 0.0 0.036445 0.0727 -0.1808 -0.5611 3556749 DHPC8.1_000017 COc1ccc(cc1)[C@H]2C[C@@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A20 compound treatment 0.045 0.090386 0.1337 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.2477 0.9185 2020412 DHPC8.1_000018 COC(=O)c1ccc(cc1)[C@H]2C[C@@H](OCCCCO)OC(=C2)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A21 compound treatment 0.056 0.10139 0.15 0.125 0.2171 0.3116 0.154 0.19045 0.3797 0.4858 0.9458 2019389 DHPC8.1_000019 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)O)c2ccsc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A22 compound treatment 0.211 0.25639 0.3793 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.2659 0.6567 3556360 DHPC8.1_000020 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)N2CCCCC2)c3csc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A23 compound treatment -0.45 -0.40461 -0.5986 -0.111 -0.018896 -0.0271 0.063 0.099445 0.1983 -0.2468 -0.391 2020901 DHPC8.1_000021 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)O)c3ccccc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 A24 compound treatment 0.357 0.40239 0.5954 0.034 0.1261 0.181 0.222 0.25845 0.5153 0.7458 0.923 2020439 DHPC8.1_000022 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)c5ccc6OCOc6c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B01 compound treatment 0.696 0.74139 1.0969 0.176 0.2681 0.3849 0.176 0.21245 0.4236 1.1001 0.8891 2019899 DHPC8.1_000023 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3)c6ccc7OCOc7c6)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B02 compound treatment 0.842 0.88739 1.3129 2.444 2.5361 2.1681 2.625 2.6614 3.0104 3.7478 0.9524 3556793 DHPC8.1_000024 CC(C)[C@H]1C[C@@H](OCc2ccc(CO)cc2)OC(=C1)C(=O)N3CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B03 compound treatment 0.773 0.81839 1.2108 2.353 2.4451 2.1442 1.4 1.4364 2.4055 3.3259 0.9661 3556950 DHPC8.1_000025 COc1ccc(cc1)[C@H]2C[C@@H](OCCCCO)OC(=C2)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B04 compound treatment 0.75 0.79539 1.1768 0.813 0.9051 1.2992 0.385 0.42145 0.8403 1.9147 0.9849 3557001 DHPC8.1_000026 COc1ccc(cc1)[C@@H]2C[C@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)N4CCN(Cc5ccc6OCOc6c5)CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B05 compound treatment 0.261 0.30639 0.4533 0.882 0.9741 1.3983 0.5 0.53645 1.0696 1.6866 0.9278 3557015 DHPC8.1_000027 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)Nc3ccccc3)c4cccs4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B06 compound treatment -0.391 -0.34561 -0.5114 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 -0.2258 -0.4354 3556910 DHPC8.1_000028 CNC(=O)C1=C[C@H](C[C@@H](OCCCCO)O1)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B07 compound treatment 2.379 2.4244 2.1753 0.167 0.2591 0.3719 3.071 3.1074 3.1482 3.2882 0.8553 3556593 DHPC8.1_000029 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCCCC2)c3ccc4OCOc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B08 compound treatment -0.686 -0.64061 -0.9478 -0.444 -0.3519 -0.5051 -0.5 -0.46355 -0.9243 -1.3725 -0.9686 1952202 DHPC8.1_000030 CC(C)/C=C/C(=O)C(=O)OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B09 compound treatment -0.348 -0.30261 -0.4477 0.0 0.092104 0.1322 0.188 0.22445 0.4475 0.0762 0.1178 3556823 DHPC8.1_000031 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)Nc3ccccc3)c4ccc5OCOc5c4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B10 compound treatment -0.6 -0.55461 -0.8206 -0.556 -0.4639 -0.6659 -0.375 -0.33855 -0.675 -1.248 -0.9952 3644571 DHPC8.1_000032 C=CCOC(=O)C(=O)/C=C/c1ccc2Cc3ccccc3-c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B11 compound treatment 0.286 0.33139 0.4903 0.15 0.2421 0.3475 6.467 6.5034 3.704 2.6222 0.6988 2019332 DHPC8.1_000033 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B12 compound treatment -1.862 -1.8166 -2.6878 -0.952 -0.8599 -1.2343 -0.737 -0.70055 -1.3968 -3.0709 -0.9389 1952204 DHPC8.1_000034 C=CCOC(=O)C(=O)/C=C/c1ccc2OCOc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B13 mock treatment -0.05 -0.0046137 -0.0068 -0.941 -0.8489 -1.2186 -0.375 -0.33855 -0.675 -1.0972 -0.7876 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B14 mock treatment -0.368 -0.32261 -0.4773 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 -0.2833 -0.5859 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B15 compound treatment -0.292 -0.24661 -0.3649 -0.391 -0.2989 -0.4291 -0.263 -0.22655 -0.4517 -0.7192 -0.9961 3557022 DHPC8.1_000035 CNC(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B16 compound treatment -0.889 -0.84361 -1.2482 -0.333 -0.2409 -0.3458 -0.077 -0.040555 -0.0809 -0.967 -0.7451 3644223 DHPC8.1_000036 COc1ccc(/C=C/C(=O)C(=O)OCC=C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B17 compound treatment 0.364 0.40939 0.6057 0.353 0.4451 0.6389 0.286 0.32245 0.6429 1.0898 0.9996 3641348 DHPC8.1_000037 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)c5ccc-6c(Cc7ccccc76)c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B18 compound treatment -0.476 -0.43061 -0.6371 0.0 0.092104 0.1322 0.071 0.10745 0.2142 -0.1678 -0.245 3644225 DHPC8.1_000038 COC(=O)c1ccc(/C=C/C(=O)C(=O)OCC=C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B19 compound treatment 1.696 1.7414 1.9368 -0.524 -0.4319 -0.62 2.714 2.7504 3.0402 2.5155 0.6877 3556975 DHPC8.1_000039 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)c5csc6ccccc56 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B20 compound treatment -0.708 -0.66261 -0.9804 -0.588 -0.4959 -0.7118 -0.25 -0.21355 -0.4258 -1.2228 -0.9522 3644221 DHPC8.1_000040 C=CCOC(=O)C(=O)/C=C/c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B21 compound treatment -0.13 -0.084614 -0.1252 0.059 0.1511 0.2169 0.188 0.22445 0.4475 0.3113 0.6071 3641365 DHPC8.1_000041 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)NCc2ccccc2)c3ccc-4c(Cc5ccccc54)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B22 compound treatment -0.6 -0.55461 -0.8206 -0.647 -0.5549 -0.7965 -0.5 -0.46355 -0.9243 -1.4673 -0.9979 1952200 DHPC8.1_000042 C=CCOC(=O)C(=O)/C=C/c1ccsc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B23 compound treatment 8.286 8.3314 2.862 7.789 7.8811 2.7677 5.067 5.1034 3.5403 5.2943 0.9937 2020358 DHPC8.1_000043 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 B24 compound treatment -1.138 -1.0926 -1.6166 -0.571 -0.4789 -0.6874 -0.421 -0.38455 -0.7668 -1.7729 -0.925 3644241 DHPC8.1_000044 C=CCOC(=O)C(=O)/C=C/c1csc2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C01 compound treatment -0.25 -0.20461 -0.3027 -0.304 -0.2119 -0.3042 -0.353 -0.31655 -0.6312 -0.7148 -0.9365 2019335 DHPC8.1_000045 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C02 compound treatment -0.043 0.0023863 0.0035 0.471 0.5631 0.8083 0.5 0.53645 1.0696 1.0863 0.8102 3556887 DHPC8.1_000046 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)Nc3ccccc3)c4cccs4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C03 compound treatment -0.478 -0.43261 -0.6401 -0.312 -0.2199 -0.3157 0.0 0.036445 0.0727 -0.5098 -0.7107 3641369 DHPC8.1_000047 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)O)c2ccc-3c(Cc4ccccc43)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C04 compound treatment 0.259 0.30439 0.4504 0.412 0.5041 0.7236 -0.125 -0.088555 -0.1766 0.5759 0.6616 3556899 DHPC8.1_000048 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3)c6cccs6)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C05 compound treatment 0.261 0.30639 0.4533 0.125 0.2171 0.3116 0.214 0.25045 0.4994 0.73 0.9825 3221232 DHPC8.1_000049 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)O)c2cccs2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C06 compound treatment 0.696 0.74139 1.0969 0.4 0.4921 0.7064 0.5 0.53645 1.0696 1.6587 0.9832 2019386 DHPC8.1_000050 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)c5ccsc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C07 compound treatment -0.654 -0.60861 -0.9005 -0.235 -0.1429 -0.2051 -0.25 -0.21355 -0.4258 -0.8842 -0.8694 2019821 DHPC8.1_000051 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)O)c3ccccc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C08 compound treatment 0.318 0.36339 0.5376 0.118 0.2101 0.3016 0.188 0.22445 0.4475 0.7429 0.9752 2020898 DHPC8.1_000052 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3)c6ccccc6)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C09 compound treatment -0.348 -0.30261 -0.4477 -0.25 -0.1579 -0.2267 0.0 0.036445 0.0727 -0.3474 -0.6851 2019281 DHPC8.1_000053 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C10 compound treatment -0.222 -0.17661 -0.2613 -0.053 0.039104 0.0561 -0.632 -0.59555 -1.1875 -0.804 -0.6606 3556999 DHPC8.1_000054 CNC(=O)C1=C[C@@H](C[C@H](OCc2ccc(CO)cc2)O1)c3ccc(OC)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C11 mock treatment -0.208 -0.16261 -0.2406 -0.333 -0.2409 -0.3458 0.059 0.095445 0.1903 -0.2287 -0.4947 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C12 mock treatment -0.893 -0.84761 -1.2541 -0.632 -0.5399 -0.775 -0.444 -0.40755 -0.8126 -1.6407 -0.9746 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C13 compound treatment -0.522 -0.47661 -0.7052 -0.235 -0.1429 -0.2051 -0.353 -0.31655 -0.6312 -0.89 -0.919 3556650 DHPC8.1_000055 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)O)c3csc4ccccc34)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C14 compound treatment -0.636 -0.59061 -0.8738 -0.125 -0.032896 -0.0472 0.063 0.099445 0.1983 -0.4173 -0.4651 3557047 DHPC8.1_000056 CNC(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2csc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C15 mock treatment -0.053 -0.0076137 -0.0113 0.125 0.2171 0.3116 0.133 0.16945 0.3379 0.3685 0.8014 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C16 mock treatment -0.286 -0.24061 -0.356 -0.062 0.030104 0.0432 0.077 0.11345 0.2262 -0.05 -0.1179 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C17 compound treatment -0.571 -0.52561 -0.7777 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 -0.4285 -0.548 2019794 DHPC8.1_000057 CC(C)[C@@H]1C[C@H](OCc2ccc(CO)cc2)OC(=C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C18 compound treatment 0.455 0.50039 0.7403 1.125 1.2171 1.6484 0.533 0.56945 1.1354 2.0347 0.9534 3556969 DHPC8.1_000058 CNC(=O)C1=C[C@H](C[C@@H](OCCCCO)O1)c2ccsc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C19 compound treatment -0.083 -0.037614 -0.0557 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0862 0.5358 2020361 DHPC8.1_000059 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C20 compound treatment 1.0 1.0454 1.5467 0.5 0.5921 0.8499 0.2 0.23645 0.4714 1.6559 0.9065 2020983 DHPC8.1_000060 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)NCc3ccccc3)c4ccsc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C21 compound treatment -0.227 -0.18161 -0.2687 0.188 0.2801 0.4021 0.353 0.38945 0.7765 0.5253 0.5743 3556698 DHPC8.1_000061 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)O)c2cccs2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C22 compound treatment 0.538 0.58339 0.8632 -0.545 -0.4529 -0.6501 -0.316 -0.27955 -0.5574 -0.1988 -0.1635 3556867 DHPC8.1_000062 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)Nc3ccccc3)c4ccsc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C23 compound treatment 0.0 0.045386 0.0672 -0.389 -0.2969 -0.4262 0.059 0.095445 0.1903 -0.0974 -0.2066 2020955 DHPC8.1_000063 COC(=O)c1ccc(cc1)[C@H]2C[C@@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 C24 compound treatment -0.5 -0.45461 -0.6726 -0.25 -0.1579 -0.2267 -0.053 -0.016555 -0.033 -0.5383 -0.7575 3188423 DHPC8.1_000064 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccccc2)c3ccsc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D01 compound treatment 1.464 1.5094 1.8291 1.304 1.3961 1.7501 1.3 1.3364 2.3309 3.4122 0.9916 3557016 DHPC8.1_000065 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)N3CCCCC3)c4cccs4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D02 compound treatment -1.0 -0.95461 -1.4124 -0.412 -0.3199 -0.4592 -0.176 -0.13955 -0.2783 -1.2412 -0.8214 3644239 DHPC8.1_000066 C=CCOC(=O)C(=O)/C=C/c1cccs1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D03 compound treatment 0.517 0.56239 0.8321 0.368 0.4601 0.6605 0.176 0.21245 0.4236 1.1063 0.9673 3639708 DHPC8.1_000067 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCCCC2)c3ccc-4c(Cc5ccccc54)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D04 compound treatment -0.233 -0.18761 -0.2776 0.111 0.2031 0.2915 0.313 0.34945 0.6968 0.4103 0.5099 3644573 DHPC8.1_000068 OCc1ccc(COC=C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D05 compound treatment 0.276 0.32139 0.4755 0.0 0.092104 0.1322 0.313 0.34945 0.6968 0.7531 0.8821 3640829 DHPC8.1_000069 CNC(=O)C1=C[C@H](C[C@@H](OCc2ccc(CO)cc2)O1)c3ccc-4c(Cc5ccccc54)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D06 compound treatment -0.885 -0.83961 -1.2423 -0.565 -0.4729 -0.6788 -0.318 -0.28155 -0.5614 -1.4333 -0.9411 3644574 DHPC8.1_000070 OCCCCOC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D07 compound treatment -0.464 -0.41861 -0.6194 -0.028 0.064104 0.092 -0.048 -0.011555 -0.023 -0.3178 -0.5071 3556952 DHPC8.1_000071 COC(=O)c1ccc(cc1)[C@H]2C[C@@H](OCCCCO)OC(=C2)C(=O)Nc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D08 compound treatment -0.394 -0.34861 -0.5158 -0.522 -0.4299 -0.6171 0.0 0.036445 0.0727 -0.6121 -0.758 1009811 DHPC8.1_000072 Nc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D09 compound treatment 0.205 0.25039 0.3705 -0.857 -0.7649 -1.098 0.0 0.036445 0.0727 -0.3781 -0.3256 3557002 DHPC8.1_000073 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)Nc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D10 compound treatment 0.225 0.27039 0.4001 -0.036 0.056104 0.0805 -0.211 -0.17455 -0.348 0.0765 0.1427 1020810 DHPC8.1_000074 C1CCNCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D11 mock treatment -0.939 -0.89361 -1.3221 -0.9 -0.8079 -1.1597 -0.615 -0.57855 -1.1536 -2.0989 -0.9979 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D12 mock treatment -1.0 -0.95461 -1.4124 -0.815 -0.7229 -1.0377 -0.409 -0.37255 -0.7428 -1.8434 -0.9684 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D13 compound treatment 19.731 19.776 3.1612 17.9 17.992 3.0476 13.421 13.457 4.0976 5.9504 0.9908 2019791 DHPC8.1_000075 CC(C)[C@@H]1C[C@H](OCc2ccc(CO)cc2)OC(=C1)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D14 compound treatment -1.32 -1.2746 -1.8859 -0.222 -0.1299 -0.1865 -0.187 -0.15055 -0.3002 -1.3698 -0.7139 1009903 DHPC8.1_000076 NCc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D15 mock treatment -0.96 -0.91461 -1.3532 0.059 0.1511 0.2169 0.0 0.036445 0.0727 -0.6141 -0.4475 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D16 mock treatment -0.179 -0.13361 -0.1977 -0.263 -0.1709 -0.2453 -0.062 -0.025555 -0.051 -0.2852 -0.8936 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D17 compound treatment 0.214 0.25939 0.3838 0.5 0.5921 0.8499 0.294 0.33045 0.6589 1.0927 0.957 3638708 DHPC8.1_000077 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)NCc3ccccc3)c4ccc-5c(Cc6ccccc65)c4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D18 compound treatment 4.672 4.7174 2.5886 4.214 4.3061 2.4832 3.593 3.6294 3.2791 4.8214 0.9921 1237515 DHPC8.1_000078 C(N1CCNCC1)c2ccc3OCOc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D19 compound treatment -0.267 -0.22161 -0.3279 -0.006 0.086104 0.1236 -0.136 -0.099555 -0.1985 -0.2326 -0.5774 3556986 DHPC8.1_000079 CC(C)[C@@H]1C[C@H](OCc2ccc(CO)cc2)OC(=C1)C(=O)N3CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D20 mock treatment -0.231 -0.18561 -0.2746 -0.125 -0.032896 -0.0472 0.042 0.078445 0.1564 -0.0955 -0.2989 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D21 compound treatment -0.579 -0.53361 -0.7895 -0.806 -0.7139 -1.0248 -0.24 -0.20355 -0.4059 -1.2818 -0.9454 3638674 DHPC8.1_000080 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3)c6ccc-7c(Cc8ccccc87)c6)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D22 mock treatment -0.024 0.021386 0.0316 0.214 0.3061 0.4394 0.0 0.036445 0.0727 0.3139 0.7031 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D23 compound treatment -0.421 -0.37561 -0.5557 -0.382 -0.2899 -0.4161 -0.138 -0.10155 -0.2025 -0.678 -0.9375 3557017 DHPC8.1_000081 CNC(=O)C1=C[C@@H](C[C@H](OCc2ccc(CO)cc2)O1)c3cccs3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 D24 mock treatment -0.561 -0.51561 -0.7629 -0.148 -0.055896 -0.0802 -0.083 -0.046555 -0.0928 -0.5404 -0.6993 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E01 mock treatment -0.611 -0.56561 -0.8369 -0.45 -0.3579 -0.5137 -0.059 -0.022555 -0.045 -0.8057 -0.8197 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E02 mock treatment -0.211 -0.16561 -0.245 -0.111 -0.018896 -0.0271 0.067 0.10345 0.2063 -0.038 -0.1184 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E03 compound treatment -0.053 -0.0076137 -0.0113 -0.062 0.030104 0.0432 0.077 0.11345 0.2262 0.149 0.6464 3556755 DHPC8.1_000082 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)O)c3cccs3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E04 compound treatment 0.65 0.69539 1.0289 0.412 0.5041 0.7236 0.5 0.53645 1.0696 1.6293 0.9868 3556452 DHPC8.1_000083 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)N3CCCCC3)c4ccc5OCOc5c4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E05 compound treatment -0.526 -0.48061 -0.7111 -0.25 -0.1579 -0.2267 -0.133 -0.096555 -0.1925 -0.6526 -0.8466 3638716 DHPC8.1_000084 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)O)c3ccc-4c(Cc5ccccc54)c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E06 compound treatment 0.8 0.84539 1.2508 0.313 0.4051 0.5815 0.067 0.10345 0.2063 1.177 0.8439 3556638 DHPC8.1_000085 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)N3CCCCC3)c4ccc5OCOc5c4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E07 compound treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 -0.071 -0.034555 -0.0689 0.118 0.575 3556765 DHPC8.1_000086 COc1ccc(cc1)[C@H]2C[C@@H](OCCCCO)OC(=C2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E08 compound treatment 0.08 0.12539 0.1855 0.063 0.1551 0.2226 0.118 0.15445 0.3079 0.4134 0.9777 3641363 DHPC8.1_000087 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)Nc2ccccc2)c3ccc-4c(Cc5ccccc54)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E09 mock treatment 0.105 0.15039 0.2225 0.118 0.2101 0.3016 0.071 0.10745 0.2142 0.4263 0.9874 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E10 mock treatment -0.65 -0.60461 -0.8946 -0.053 0.039104 0.0561 0.067 0.10345 0.2063 -0.365 -0.3968 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E11 compound treatment -0.105 -0.059614 -0.0882 0.167 0.2591 0.3719 0.063 0.099445 0.1983 0.2783 0.6463 3556778 DHPC8.1_000088 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)O)c3cccs3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E12 compound treatment -0.296 -0.25061 -0.3708 0.0 0.092104 0.1322 -0.167 -0.13055 -0.2603 -0.288 -0.6103 2020416 DHPC8.1_000089 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)NCc2ccccc2)c3ccc4OCOc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E13 compound treatment -0.632 -0.58661 -0.8679 -0.316 -0.2239 -0.3214 -0.278 -0.24155 -0.4816 -0.9647 -0.9247 3640846 DHPC8.1_000090 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)O)c3ccc-4c(Cc5ccccc54)c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E14 compound treatment 0.0 0.045386 0.0672 0.235 0.3271 0.4695 0.188 0.22445 0.4475 0.5682 0.8714 3557004 DHPC8.1_000091 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)Nc3ccccc3)c4ccccc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E15 compound treatment 0.211 0.25639 0.3793 0.188 0.2801 0.4021 0.571 0.60745 1.2112 1.1504 0.8641 2020469 DHPC8.1_000092 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)O)c2ccsc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E16 compound treatment -0.1 -0.054614 -0.0808 0.125 0.2171 0.3116 0.067 0.10345 0.2063 0.2524 0.66 2019363 DHPC8.1_000093 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)NCc2ccccc2)c3ccsc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E17 mock treatment -0.05 -0.0046137 -0.0068 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.2675 0.7371 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E18 mock treatment -0.125 -0.079614 -0.1178 -0.437 -0.3449 -0.4951 -0.267 -0.23055 -0.4597 -0.6193 -0.903 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E19 compound treatment -0.4 -0.35461 -0.5247 -0.437 -0.3449 -0.4951 -0.133 -0.096555 -0.1925 -0.6999 -0.9374 3639760 DHPC8.1_000094 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)O)c2ccc-3c(Cc4ccccc43)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E20 compound treatment -0.08 -0.034614 -0.0512 0.056 0.1481 0.2126 0.125 0.16145 0.3219 0.279 0.717 3556954 DHPC8.1_000095 CNC(=O)C1=C[C@H](C[C@@H](OCCCCO)O1)c2ccc(cc2)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E21 compound treatment -0.421 -0.37561 -0.5557 -0.053 0.039104 0.0561 0.0 0.036445 0.0727 -0.2465 -0.4376 2020982 DHPC8.1_000096 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)O)c3ccc4OCOc4c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E22 compound treatment -0.238 -0.19261 -0.285 0.053 0.1451 0.2083 -0.067 -0.030555 -0.0609 -0.0795 -0.2218 2020389 DHPC8.1_000097 COC(=O)c1ccc(cc1)[C@H]2C[C@@H](OCCCCO)OC(=C2)C(=O)NCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E23 compound treatment 0.053 0.098386 0.1456 0.053 0.1451 0.2083 -0.062 -0.025555 -0.051 0.1749 0.6748 3556782 DHPC8.1_000098 COc1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 E24 compound treatment -1.04 -0.99461 -1.4716 -0.1 -0.0078959 -0.0113 -0.167 -0.13055 -0.2603 -1.0065 -0.6735 3556973 DHPC8.1_000099 CNC(=O)C1=C[C@H](C[C@@H](OCCCCO)O1)c2csc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F01 mock treatment -0.421 -0.37561 -0.5557 -0.647 -0.5549 -0.7965 -0.412 -0.37555 -0.7488 -1.2131 -0.9891 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F02 mock treatment -0.158 -0.11261 -0.1666 -0.187 -0.094896 -0.1362 -0.2 -0.16355 -0.3261 -0.3631 -0.9294 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F03 compound treatment 1.02 1.0654 1.5613 1.415 1.5071 1.8062 2.719 2.7554 3.0418 3.7004 0.957 3557044 DHPC8.1_000100 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCCCC2)c3ccsc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F04 mock treatment -0.167 -0.12161 -0.1799 -0.133 -0.040896 -0.0587 0.0 0.036445 0.0727 -0.0958 -0.4726 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F05 compound treatment -0.348 -0.30261 -0.4477 -0.235 -0.1429 -0.2051 0.2 0.23645 0.4714 -0.1047 -0.1536 3556797 DHPC8.1_000101 CNC(=O)C1=C[C@H](C[C@@H](OCc2ccc(CO)cc2)O1)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F06 mock treatment 0.045 0.090386 0.1337 -0.062 0.030104 0.0432 -0.059 -0.022555 -0.045 0.0762 0.5164 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F07 compound treatment 0.8 0.84539 1.2508 -0.375 -0.2829 -0.4061 0.5 0.53645 1.0696 1.1052 0.652 3556966 DHPC8.1_000102 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)Nc2ccccc2)c3ccsc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F08 mock treatment -0.318 -0.27261 -0.4033 -0.265 -0.1729 -0.2482 -0.062 -0.025555 -0.051 -0.4056 -0.8515 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F09 mock treatment -0.136 -0.090614 -0.1341 -0.105 -0.012896 -0.0185 -0.312 -0.27555 -0.5494 -0.4053 -0.7163 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F10 mock treatment 0.19 0.23539 0.3483 0.056 0.1481 0.2126 0.188 0.22445 0.4475 0.5822 0.9613 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F11 compound treatment -0.381 -0.33561 -0.4966 -0.316 -0.2239 -0.3214 0.063 0.099445 0.1983 -0.3578 -0.5735 2019255 DHPC8.1_000103 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)NCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F12 mock treatment -0.567 -0.52161 -0.7718 -0.476 -0.3839 -0.5511 -0.2 -0.16355 -0.3261 -0.952 -0.9493 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F13 compound treatment 10.368 10.413 2.951 26.176 26.268 3.146 20.105 20.141 4.2653 5.9827 0.9862 2020871 DHPC8.1_000104 CC(C)[C@H]1C[C@@H](OCc2ccc(CO)cc2)OC(=C1)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F14 mock treatment 0.15 0.19539 0.2891 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.383 0.9032 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F15 compound treatment -0.553 -0.50761 -0.751 -0.485 -0.3929 -0.564 -0.481 -0.44455 -0.8864 -1.271 -0.9842 3556490 DHPC8.1_000105 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)N3CCCCC3)c4csc5ccccc45)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F16 mock treatment -0.167 -0.12161 -0.1799 0.0 0.092104 0.1322 0.077 0.11345 0.2262 0.103 0.3242 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F17 mock treatment 0.0 0.045386 0.0672 -0.235 -0.1429 -0.2051 -0.143 -0.10655 -0.2125 -0.2023 -0.668 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F18 mock treatment 0.13 0.17539 0.2595 -0.353 -0.2609 -0.3745 -0.357 -0.32055 -0.6392 -0.4354 -0.5547 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F19 compound treatment 0.381 0.42639 0.6309 -0.437 -0.3449 -0.4951 0.333 0.36945 0.7366 0.5037 0.4626 3557014 DHPC8.1_000106 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3)c6csc7ccccc67)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F20 mock treatment -0.143 -0.097614 -0.1444 0.412 0.5041 0.7236 -0.2 -0.16355 -0.3261 0.1461 0.1811 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F21 compound treatment 0.1 0.14539 0.2151 -0.053 0.039104 0.0561 0.067 0.10345 0.2063 0.2757 0.9091 3556602 DHPC8.1_000107 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)NCc2ccccc2)c3csc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F22 mock treatment -0.136 -0.090614 -0.1341 -0.053 0.039104 0.0561 -0.125 -0.088555 -0.1766 -0.1469 -0.6425 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F23 compound treatment 0.0 0.045386 0.0672 0.368 0.4601 0.6605 0.294 0.33045 0.6589 0.8005 0.8558 3556662 DHPC8.1_000108 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)N3CCCCC3)c4csc5ccccc45)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 F24 mock treatment -0.733 -0.68761 -1.0174 -0.15 -0.057896 -0.0831 -0.053 -0.016555 -0.033 -0.6544 -0.6408 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G01 compound treatment -0.44 -0.39461 -0.5839 0.0 0.092104 0.1322 -0.118 -0.081555 -0.1626 -0.3546 -0.5717 2021009 DHPC8.1_000109 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)O)c3ccsc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G02 compound treatment -0.167 -0.12161 -0.1799 0.059 0.1511 0.2169 0.125 0.16145 0.3219 0.2072 0.4843 3557048 DHPC8.1_000110 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)c5csc6ccccc56 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G03 mock treatment 0.684 0.72939 1.0792 0.133 0.2251 0.3231 0.133 0.16945 0.3379 1.0047 0.8543 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G04 mock treatment -0.174 -0.12861 -0.1903 -0.125 -0.032896 -0.0472 -0.077 -0.040555 -0.0809 -0.1838 -0.8667 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G05 compound treatment -0.318 -0.27261 -0.4033 -0.059 0.033104 0.0475 -0.143 -0.10655 -0.2125 -0.3281 -0.7158 3556597 DHPC8.1_000111 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)O)c2csc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G06 compound treatment 0.864 0.90939 1.3455 0.412 0.5041 0.7236 0.25 0.28645 0.5711 1.5243 0.9346 3556981 DHPC8.1_000112 CNC(=O)C1=C[C@H](C[C@@H](OCCCCO)O1)c2cccs2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G07 compound treatment 0.5 0.54539 0.8069 0.333 0.4251 0.6102 0.188 0.22445 0.4475 1.0766 0.9732 2019362 DHPC8.1_000113 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)O)c2ccc3OCOc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G08 compound treatment 0.292 0.33739 0.4992 0.353 0.4451 0.6389 0.125 0.16145 0.3219 0.8429 0.9663 3556934 DHPC8.1_000114 CNC(=O)C1=C[C@H](C[C@@H](OCCCCO)O1)c2ccc3OCOc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G09 compound treatment -0.091 -0.045614 -0.0675 -0.312 -0.2199 -0.3157 0.059 0.095445 0.1903 -0.1113 -0.2971 2020874 DHPC8.1_000115 CC(C)[C@H]1C[C@@H](OCc2ccc(CO)cc2)OC(=C1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G10 compound treatment 0.326 0.37139 0.5495 -0.667 -0.5749 -0.8252 -0.273 -0.23655 -0.4717 -0.4315 -0.393 3556586 DHPC8.1_000116 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCCCC2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G11 compound treatment 0.083 0.12839 0.19 0.056 0.1481 0.2126 0.059 0.095445 0.1903 0.3423 0.9986 2019928 DHPC8.1_000117 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)OCC=C)c3ccsc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G12 compound treatment -0.308 -0.26261 -0.3886 0.0 0.092104 0.1322 0.1 0.13645 0.2721 0.0091 0.0184 2019309 DHPC8.1_000118 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)NCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G13 compound treatment -0.148 -0.10261 -0.1518 -0.348 -0.2559 -0.3673 -0.187 -0.15055 -0.3002 -0.473 -0.9497 2019820 DHPC8.1_000119 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)OCC=C)c3ccccc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G14 compound treatment 0.12 0.16539 0.2447 0.118 0.2101 0.3016 0.176 0.21245 0.4236 0.56 0.9744 3557020 DHPC8.1_000120 CC(C)[C@@H]1C[C@H](OCCCCO)OC(=C1)C(=O)Nc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G15 compound treatment 0.842 0.88739 1.3129 0.2 0.2921 0.4193 0.143 0.17945 0.3578 1.2067 0.8474 3556710 DHPC8.1_000121 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)OCC=C)c3cccs3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G16 compound treatment 0.227 0.27239 0.403 2.941 3.0331 2.2814 -0.091 -0.054555 -0.1088 1.4871 0.6412 2019228 DHPC8.1_000122 CC(C)[C@@H]1C[C@H](OCCCCO)OC(=C1)C(=O)NCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G17 compound treatment 0.304 0.34939 0.5169 0.125 0.2171 0.3116 0.2 0.23645 0.4714 0.7506 0.98 2019901 DHPC8.1_000123 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)OCC=C)c3ccc4OCOc4c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G18 compound treatment 0.087 0.13239 0.1959 0.176 0.2681 0.3849 0.067 0.10345 0.2063 0.4544 0.9494 3556839 DHPC8.1_000124 COc1ccc(cc1)[C@H]2C[C@@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)Nc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G19 mock treatment 0.261 0.30639 0.4533 0.167 0.2591 0.3719 0.125 0.16145 0.3219 0.6623 0.9901 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G20 mock treatment -0.217 -0.17161 -0.2539 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.0637 0.1619 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G21 compound treatment 0.52 0.56539 0.8365 -0.118 -0.025896 -0.0372 0.125 0.16145 0.3219 0.6474 0.7216 2019361 DHPC8.1_000125 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)OCC=C)c2ccc3OCOc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G22 compound treatment -0.368 -0.32261 -0.4773 0.2 0.2921 0.4193 -0.182 -0.14555 -0.2902 -0.2011 -0.2878 3556997 DHPC8.1_000126 COc1ccc(cc1)[C@@H]2C[C@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)Nc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G23 compound treatment -0.083 -0.037614 -0.0557 -0.111 -0.018896 -0.0271 0.278 0.31445 0.627 0.3142 0.4987 3556739 DHPC8.1_000127 COc1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 G24 compound treatment 1.378 1.4234 1.7844 2.182 2.2741 2.0959 1.318 1.3544 2.3448 3.5941 0.994 3556979 DHPC8.1_000128 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)N2CCCCC2)c3cccs3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H01 compound treatment 0.115 0.16039 0.2373 0.556 0.6481 0.9303 0.563 0.59945 1.1952 1.3642 0.8898 3557049 DHPC8.1_000129 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccccc2)c3cccs3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H02 mock treatment -0.957 -0.91161 -1.3488 0.167 0.2591 0.3719 0.294 0.33045 0.6589 -0.1836 -0.1187 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H03 mock treatment -1.074 -1.0286 -1.5219 -0.111 -0.018896 -0.0271 0.053 0.089445 0.1783 -0.7914 -0.5164 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H04 mock treatment -0.767 -0.72161 -1.0677 -0.684 -0.5919 -0.8496 -0.296 -0.25955 -0.5175 -1.4058 -0.9633 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H05 compound treatment 1.0 1.0454 1.5467 0.316 0.4081 0.5858 0.235 0.27145 0.5412 1.5437 0.8871 3556944 DHPC8.1_000130 COc1ccc(cc1)[C@H]2C[C@@H](OCCCCO)OC(=C2)C(=O)N3CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H06 mock treatment -0.143 -0.097614 -0.1444 0.0 0.092104 0.1322 0.28 0.31645 0.631 0.3572 0.5407 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H07 compound treatment 0.452 0.49739 0.7359 -0.483 -0.3909 -0.5611 0.609 0.64545 1.287 0.8439 0.5324 2020308 DHPC8.1_000131 CC(C)[C@H]1C[C@@H](OCCCCO)OC(=C1)C(=O)NCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H08 mock treatment -0.359 -0.31361 -0.464 -0.417 -0.3249 -0.4664 -0.167 -0.13055 -0.2603 -0.6874 -0.9716 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H09 compound treatment -0.951 -0.90561 -1.3399 -0.292 -0.1999 -0.2869 -0.04 -0.0035547 -0.0071 -0.9434 -0.6884 3556994 DHPC8.1_000132 CNC(=O)C1=C[C@@H](C[C@H](OCc2ccc(CO)cc2)O1)c3ccc4OCOc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H10 mock treatment 0.186 0.23139 0.3423 -0.517 -0.4249 -0.6099 0.19 0.22645 0.4515 0.1062 0.1276 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H11 compound treatment -0.286 -0.24061 -0.356 -0.182 -0.089896 -0.129 0.0 0.036445 0.0727 -0.2381 -0.6175 3556903 DHPC8.1_000133 CC(C)[C@H]1C[C@@H](OCCCCO)OC(=C1)C(=O)Nc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H12 mock treatment -0.675 -0.62961 -0.9315 -0.143 -0.050896 -0.0731 -0.37 -0.33355 -0.6651 -0.964 -0.8405 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H13 compound treatment 0.077 0.12239 0.1811 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.2717 0.9314 3556855 DHPC8.1_000134 CNC(=O)C1=C[C@H](C[C@@H](OCc2ccc(CO)cc2)O1)c3ccc(cc3)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H14 mock treatment -0.36 -0.31461 -0.4655 -0.222 -0.1299 -0.1865 -0.187 -0.15055 -0.3002 -0.5497 -0.9406 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H15 compound treatment 1.333 1.3784 1.7598 2.35 2.4421 2.1434 2.789 2.8254 3.0644 4.0227 0.9733 3557036 DHPC8.1_000135 COc1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H16 mock treatment -0.314 -0.26861 -0.3974 -0.444 -0.3519 -0.5051 -0.172 -0.13555 -0.2703 -0.6771 -0.9712 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H17 compound treatment 0.308 0.35339 0.5229 0.211 0.3031 0.4351 -0.059 -0.022555 -0.045 0.5271 0.7732 3556893 DHPC8.1_000136 CNC(=O)C1=C[C@H](C[C@@H](OCc2ccc(CO)cc2)O1)c3cccs3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H18 mock treatment 0.003 0.048386 0.0716 -0.105 -0.012896 -0.0185 -0.056 -0.019555 -0.039 0.0081 0.0973 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H19 mock treatment -0.29 -0.24461 -0.3619 -0.017 0.075104 0.1078 0.043 0.079445 0.1584 -0.0553 -0.1349 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H20 mock treatment -0.361 -0.31561 -0.467 0.0 0.092104 0.1322 0.042 0.078445 0.1564 -0.103 -0.2019 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H21 compound treatment -0.625 -0.57961 -0.8576 -0.222 -0.1299 -0.1865 -0.151 -0.11455 -0.2284 -0.7346 -0.8101 3556789 DHPC8.1_000137 CC(C)[C@H]1C[C@@H](OCc2ccc(CO)cc2)OC(=C1)C(=O)Nc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H22 mock treatment -0.067 -0.021614 -0.032 0.071 0.1631 0.2341 0.0 0.036445 0.0727 0.1587 0.6418 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H23 compound treatment -0.263 -0.21761 -0.322 -0.065 0.027104 0.0389 -0.042 -0.0055547 -0.0111 -0.1698 -0.5233 2019849 DHPC8.1_000138 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)NCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 H24 mock treatment -0.617 -0.57161 -0.8457 -0.286 -0.1939 -0.2783 -0.44 -0.40355 -0.8046 -1.1135 -0.9279 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I01 compound treatment 0.158 0.20339 0.3009 0.474 0.5661 0.8126 0.111 0.14745 0.294 0.8126 0.8881 2020954 DHPC8.1_000139 COC(=O)c1ccc(cc1)[C@H]2C[C@@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I02 compound treatment 0.0 0.045386 0.0672 0.235 0.3271 0.4695 0.125 0.16145 0.3219 0.4957 0.8648 2019818 DHPC8.1_000140 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3)c6ccccc6)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I03 compound treatment 0.263 0.30839 0.4563 0.438 0.5301 0.7609 0.571 0.60745 1.2112 1.402 0.9338 2020414 DHPC8.1_000141 COC(=O)c1ccc(cc1)[C@H]2C[C@@H](OCCCCO)OC(=C2)C(=O)OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I04 compound treatment -0.4 -0.35461 -0.5247 -0.062 0.030104 0.0432 -0.071 -0.034555 -0.0689 -0.3177 -0.5985 3556987 DHPC8.1_000142 CNC(=O)C1=C[C@@H](C[C@H](OCc2ccc(CO)cc2)O1)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I05 mock treatment -0.143 -0.097614 -0.1444 0.063 0.1551 0.2226 0.188 0.22445 0.4475 0.3035 0.5834 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I06 mock treatment -0.294 -0.24861 -0.3678 -0.25 -0.1579 -0.2267 -0.071 -0.034555 -0.0689 -0.383 -0.8754 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I07 compound treatment -0.522 -0.47661 -0.7052 -0.062 0.030104 0.0432 -0.133 -0.096555 -0.1925 -0.4933 -0.6737 2020441 DHPC8.1_000143 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)OCC=C)c2ccc3OCOc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I08 compound treatment -1.042 -0.99661 -1.4745 -0.1 -0.0078959 -0.0113 0.188 0.22445 0.4475 -0.5995 -0.389 3557003 DHPC8.1_000144 CNC(=O)C1=C[C@@H](C[C@H](OCc2ccc(CO)cc2)O1)c3ccc(cc3)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I09 compound treatment -0.75 -0.70461 -1.0425 -0.579 -0.4869 -0.6989 -0.357 -0.32055 -0.6392 -1.3744 -0.9758 2019253 DHPC8.1_000145 CC(C)[C@@H]1C[C@H](OCCCCO)OC(=C1)C(=O)OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I10 compound treatment 0.0 0.045386 0.0672 0.091 0.1831 0.2628 -0.133 -0.096555 -0.1925 0.0794 0.2386 3556993 DHPC8.1_000146 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)Nc3ccccc3)c4ccc5OCOc5c4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I11 compound treatment -0.05 -0.0046137 -0.0068 -0.05 0.042104 0.0604 0.0 0.036445 0.0727 0.0729 0.7694 3556703 DHPC8.1_000147 COc1ccc(cc1)[C@H]2C[C@@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I12 compound treatment -0.704 -0.65861 -0.9745 -0.143 -0.050896 -0.0731 -0.111 -0.074555 -0.1487 -0.6906 -0.6987 2019872 DHPC8.1_000148 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)N4CCN(Cc5ccc6OCOc6c5)CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I13 compound treatment -0.421 -0.37561 -0.5557 -0.611 -0.5189 -0.7449 -0.235 -0.19855 -0.3959 -0.9795 -0.9696 2020873 DHPC8.1_000149 CC(C)[C@H]1C[C@@H](OCc2ccc(CO)cc2)OC(=C1)C(=O)OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I14 compound treatment -0.389 -0.34361 -0.5084 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.1752 -0.3304 3556847 DHPC8.1_000150 CNC(=O)C1=C[C@H](C[C@@H](OCc2ccc(CO)cc2)O1)c3ccc(OC)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I15 compound treatment 0.111 0.15639 0.2314 -0.059 0.033104 0.0475 0.063 0.099445 0.1983 0.2755 0.8933 3556735 DHPC8.1_000151 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)OCC=C)c3cccs3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I16 compound treatment 0.053 0.098386 0.1456 0.133 0.2251 0.3231 0.133 0.16945 0.3379 0.4657 0.951 3557019 DHPC8.1_000152 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3)c6cccs6)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I17 compound treatment 0.053 0.098386 0.1456 -0.062 0.030104 0.0432 0.059 0.095445 0.1903 0.2189 0.899 3556716 DHPC8.1_000153 COc1ccc(cc1)[C@H]2C[C@@H](OCCCCO)OC(=C2)C(=O)OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I18 compound treatment 0.053 0.098386 0.1456 0.067 0.1591 0.2284 -0.143 -0.10655 -0.2125 0.0932 0.2709 3557029 DHPC8.1_000154 CNC(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2ccc3OCOc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I19 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.143 -0.10655 -0.2125 -0.0076 -0.0292 2020981 DHPC8.1_000155 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)OCC=C)c3ccc4OCOc4c3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I20 compound treatment 0.087 0.13239 0.1959 -0.067 0.025104 0.036 0.071 0.10745 0.2142 0.2576 0.8806 3639748 DHPC8.1_000156 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccccc2)c3ccc-4c(Cc5ccccc54)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I21 mock treatment -1.0 -0.95461 -1.4124 -0.706 -0.6139 -0.8812 -0.562 -0.52555 -1.0479 -1.9292 -0.9807 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I22 mock treatment -0.35 -0.30461 -0.4507 -0.471 -0.3789 -0.5439 -0.286 -0.24955 -0.4976 -0.8615 -0.9971 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I23 compound treatment -0.143 -0.097614 -0.1444 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.0788 0.299 2019388 DHPC8.1_000157 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)OCC=C)c2ccsc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 I24 compound treatment -0.565 -0.51961 -0.7688 -0.105 -0.012896 -0.0185 -0.176 -0.13955 -0.2783 -0.6152 -0.7523 3556942 DHPC8.1_000158 COc1ccc(cc1)[C@H]2C[C@@H](OCCCCO)OC(=C2)C(=O)Nc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J01 compound treatment -0.05 -0.0046137 -0.0068 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1143 0.7572 3556857 DHPC8.1_000159 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)Nc3ccccc3)c4ccccc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J02 mock treatment -0.316 -0.27061 -0.4004 -0.062 0.030104 0.0432 -0.133 -0.096555 -0.1925 -0.3174 -0.711 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J03 compound treatment 1.231 1.2764 1.7007 3.275 3.3671 2.3444 3.095 3.1314 3.1548 4.1569 0.9706 3556332 DHPC8.1_000160 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)N2CCCCC2)c3ccc4OCOc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J04 mock treatment 0.0 0.045386 0.0672 -0.2 -0.1079 -0.1549 -0.077 -0.040555 -0.0809 -0.0973 -0.52 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J05 mock treatment -0.238 -0.19261 -0.285 -0.267 -0.1749 -0.2511 -0.214 -0.17755 -0.354 -0.5139 -0.9897 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J06 mock treatment -0.048 -0.0026137 -0.0039 -0.412 -0.3199 -0.4592 -0.385 -0.34855 -0.695 -0.6686 -0.8026 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J07 compound treatment -0.333 -0.28761 -0.4255 -0.474 -0.3819 -0.5482 0.143 0.17945 0.3578 -0.3556 -0.4555 3639718 DHPC8.1_000161 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)c5ccc-6c(Cc7ccccc76)c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J08 mock treatment -0.19 -0.14461 -0.214 -0.375 -0.2829 -0.4061 -0.143 -0.10655 -0.2125 -0.4806 -0.9503 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J09 compound treatment -0.1 -0.054614 -0.0808 -0.056 0.036104 0.0518 -0.062 -0.025555 -0.051 -0.0461 -0.4246 3556660 DHPC8.1_000162 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)NCc3ccccc3)c4csc5ccccc45)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J10 mock treatment -0.091 -0.045614 -0.0675 -0.211 -0.1189 -0.1707 0.118 0.15445 0.3079 0.0403 0.1124 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J11 compound treatment -0.25 -0.20461 -0.3027 -0.105 -0.012896 -0.0185 -0.059 -0.022555 -0.045 -0.2114 -0.6896 3556488 DHPC8.1_000163 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)NCc3ccccc3)c4csc5ccccc45)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J12 mock treatment -0.187 -0.14161 -0.2095 -0.35 -0.2579 -0.3702 -0.263 -0.22655 -0.4517 -0.5955 -0.9597 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J13 compound treatment -0.158 -0.11261 -0.1666 -0.389 -0.2969 -0.4262 -0.167 -0.13055 -0.2603 -0.4925 -0.9356 2020335 DHPC8.1_000164 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)NCc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J14 mock treatment -0.2 -0.15461 -0.2288 -0.158 -0.065896 -0.0946 -0.062 -0.025555 -0.051 -0.2161 -0.8551 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J15 compound treatment 2.3 2.3454 2.1523 4.688 4.7801 2.538 3.267 3.3034 3.2006 4.5558 0.9867 3556851 DHPC8.1_000165 COc1ccc(cc1)[C@H]2C[C@@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)N4CCN(Cc5ccc6OCOc6c5)CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J16 mock treatment -0.15 -0.10461 -0.1548 -0.412 -0.3199 -0.4592 -0.143 -0.10655 -0.2125 -0.4771 -0.9018 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J17 compound treatment 1.0 1.0454 1.5467 0.5 0.5921 0.8499 0.0 0.036445 0.0727 1.4257 0.8071 3556946 DHPC8.1_000166 CNC(=O)C1=C[C@H](C[C@@H](OCCCCO)O1)c2ccc(OC)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J18 mock treatment 0.091 0.13639 0.2018 -0.562 -0.4699 -0.6745 -0.143 -0.10655 -0.2125 -0.3956 -0.5379 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J19 compound treatment 1.029 1.0744 1.5678 0.731 0.8231 1.1815 0.75 0.78645 1.5681 2.4927 0.9921 3556621 DHPC8.1_000167 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)N3CCCCC3)c4ccccc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J20 mock treatment -0.227 -0.18161 -0.2687 -0.444 -0.3519 -0.5051 -0.312 -0.27555 -0.5494 -0.764 -0.9631 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J21 mock treatment 0.0 0.045386 0.0672 -0.111 -0.018896 -0.0271 0.071 0.10745 0.2142 0.1468 0.6491 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J22 mock treatment -0.045 3.8632E-4 6.0E-4 -0.05 0.042104 0.0604 0.188 0.22445 0.4475 0.2936 0.6502 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J23 compound treatment -0.3 -0.25461 -0.3767 0.105 0.1971 0.2829 -0.187 -0.15055 -0.3002 -0.2275 -0.4072 2019336 DHPC8.1_000168 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)NCc2ccccc2)c3ccc4OCOc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 J24 mock treatment -0.222 -0.17661 -0.2613 -0.1 -0.0078959 -0.0113 -0.111 -0.074555 -0.1487 -0.2432 -0.8085 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K01 compound treatment 0.625 0.67039 0.9919 -0.107 -0.014896 -0.0214 0.75 0.78645 1.5681 1.4657 0.7899 2019874 DHPC8.1_000169 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K02 compound treatment -0.385 -0.33961 -0.5025 0.176 0.2681 0.3849 0.188 0.22445 0.4475 0.1905 0.2457 3556977 DHPC8.1_000170 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)Nc2ccccc2)c3cccs3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K03 compound treatment 0.7 0.74539 1.1028 0.333 0.4251 0.6102 0.2 0.23645 0.4714 1.2612 0.9372 3641368 DHPC8.1_000171 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)OCC=C)c2ccc-3c(Cc4ccccc43)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K04 compound treatment 0.591 0.63639 0.9416 0.235 0.3271 0.4695 0.294 0.33045 0.6589 1.1951 0.9627 3557011 DHPC8.1_000172 CNC(=O)C1=C[C@@H](C[C@H](OCc2ccc(CO)cc2)O1)c3ccsc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K05 compound treatment 0.25 0.29539 0.437 0.647 0.7391 1.061 0.4 0.43645 0.8702 1.3673 0.9494 2020468 DHPC8.1_000173 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)OCC=C)c2ccsc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K06 compound treatment 0.348 0.39339 0.582 0.133 0.2251 0.3231 0.133 0.16945 0.3379 0.7177 0.9613 3556880 DHPC8.1_000174 CNC(=O)C1=C[C@H](C[C@@H](OCc2ccc(CO)cc2)O1)c3csc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K07 mock treatment -0.091 -0.045614 -0.0675 -0.105 -0.012896 -0.0185 0.0 0.036445 0.0727 -0.0077 -0.0763 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K08 mock treatment -0.16 -0.11461 -0.1696 0.682 0.7741 1.1112 -0.187 -0.15055 -0.3002 0.3703 0.3183 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K09 compound treatment 0.034 0.079386 0.1175 -0.278 -0.1859 -0.2668 0.353 0.38945 0.7765 0.3621 0.4365 3556729 DHPC8.1_000175 COc1ccc(cc1)[C@@H]2C[C@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K10 compound treatment 0.152 0.19739 0.292 0.211 0.3031 0.4351 0.25 0.28645 0.5711 0.7496 0.967 3556843 DHPC8.1_000176 COc1ccc(cc1)[C@H]2C[C@@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)N4CCCCC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K11 compound treatment -0.375 -0.32961 -0.4877 -0.278 -0.1859 -0.2668 -0.059 -0.022555 -0.045 -0.4616 -0.8276 2019793 DHPC8.1_000177 CC(C)[C@@H]1C[C@H](OCc2ccc(CO)cc2)OC(=C1)C(=O)OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K12 compound treatment 0.316 0.36139 0.5347 0.381 0.4731 0.6791 0.5 0.53645 1.0696 1.3183 0.9587 3556896 DHPC8.1_000178 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)NCc3ccccc3)c4cccs4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K13 compound treatment -0.227 -0.18161 -0.2687 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.0551 0.1368 2020900 DHPC8.1_000179 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)OCC=C)c3ccccc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K14 compound treatment -0.1 -0.054614 -0.0808 -0.346 -0.2539 -0.3645 -0.062 -0.025555 -0.051 -0.2865 -0.7604 3638682 DHPC8.1_000180 CNC(=O)C1=C[C@@H](C[C@H](OCc2ccc(CO)cc2)O1)c3ccc-4c(Cc5ccccc54)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K15 mock treatment -0.043 0.0023863 0.0035 -0.056 0.036104 0.0518 -0.154 -0.11755 -0.2344 -0.1034 -0.4306 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K16 mock treatment -0.1 -0.054614 -0.0808 -0.187 -0.094896 -0.1362 0.0 0.036445 0.0727 -0.0833 -0.4783 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K17 compound treatment -0.667 -0.62161 -0.9197 -0.133 -0.040896 -0.0587 0.071 0.10745 0.2142 -0.4412 -0.4663 2020360 DHPC8.1_000181 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)OCC=C)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K18 compound treatment 0.19 0.23539 0.3483 1.313 1.4051 1.7548 -0.062 -0.025555 -0.051 1.1848 0.662 3556872 DHPC8.1_000182 CNC(=O)C1=C[C@H](C[C@@H](OCc2ccc(CO)cc2)O1)c3ccsc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K19 compound treatment -0.391 -0.34561 -0.5114 0.478 0.5701 0.8184 -0.067 -0.030555 -0.0609 0.1421 0.1469 3639758 DHPC8.1_000183 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)OCC=C)c2ccc-3c(Cc4ccccc43)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K20 compound treatment -0.5 -0.45461 -0.6726 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.2701 -0.3918 2020979 DHPC8.1_000184 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3)c6ccc7OCOc7c6)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K21 compound treatment -0.227 -0.18161 -0.2687 -0.45 -0.3579 -0.5137 -0.118 -0.081555 -0.1626 -0.5456 -0.9061 3556742 DHPC8.1_000185 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)OCC=C)c2cccs2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K22 compound treatment -0.442 -0.39661 -0.5868 -0.105 -0.012896 -0.0185 0.15 0.18645 0.3718 -0.1349 -0.1941 3556630 DHPC8.1_000186 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)N4CCCCC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K23 mock treatment -0.81 -0.76461 -1.1313 -0.526 -0.4339 -0.6228 -0.3 -0.26355 -0.5255 -1.3161 -0.944 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 K24 mock treatment -1.187 -1.1416 -1.6891 -0.789 -0.6969 -1.0004 -0.45 -0.41355 -0.8246 -2.0288 -0.9528 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L01 compound treatment 6.769 6.8144 2.7735 4.824 4.9161 2.5523 3.824 3.8604 3.3291 4.9969 0.9936 3557053 DHPC8.1_000187 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)c5cccs5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L02 mock treatment -0.556 -0.51061 -0.7555 -0.294 -0.2019 -0.2898 -0.294 -0.25755 -0.5135 -0.9 -0.9391 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L03 compound treatment 0.556 0.60139 0.8898 3.0 3.0921 2.2932 2.526 2.5624 2.9756 3.5557 0.921 3556907 DHPC8.1_000188 CC(C)[C@H]1C[C@@H](OCCCCO)OC(=C1)C(=O)N2CCCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L04 mock treatment -0.514 -0.46861 -0.6933 -0.789 -0.6969 -1.0004 -0.435 -0.39855 -0.7947 -1.4367 -0.9883 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L05 compound treatment 0.161 0.20639 0.3054 0.1 0.1921 0.2758 0.056 0.092445 0.1843 0.4419 0.9802 3641352 DHPC8.1_000189 CNC(=O)C1=C[C@H](C[C@@H](OCCCCO)O1)c2ccc-3c(Cc4ccccc43)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L06 mock treatment -0.056 -0.010614 -0.0157 0.053 0.1451 0.2083 -0.053 -0.016555 -0.033 0.0921 0.4357 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L07 mock treatment -0.033 0.012386 0.0183 -0.099 -0.0068959 -0.0099 -0.143 -0.10655 -0.2125 -0.1178 -0.5518 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L08 mock treatment -0.737 -0.69161 -1.0233 -0.13 -0.037896 -0.0544 -0.125 -0.088555 -0.1766 -0.7241 -0.6964 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L09 compound treatment -0.2 -0.15461 -0.2288 -1.034 -0.9419 -1.3521 0.281 0.31745 0.633 -0.5472 -0.3623 2020443 DHPC8.1_000190 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)NCc2ccccc2)c3ccsc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L10 mock treatment 0.0 0.045386 0.0672 -0.4 -0.3079 -0.442 0.095 0.13145 0.2621 -0.0651 -0.1256 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L11 compound treatment -0.196 -0.15061 -0.2228 -0.029 0.063104 0.0906 0.182 0.21845 0.4356 0.1751 0.3519 3638704 DHPC8.1_000191 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)Nc3ccccc3)c4ccc-5c(Cc6ccccc65)c4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L12 mock treatment -0.2 -0.15461 -0.2288 -0.1 -0.0078959 -0.0113 0.0 0.036445 0.0727 -0.0967 -0.4023 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L13 compound treatment 0.818 0.86339 1.2774 0.5 0.5921 0.8499 0.133 0.16945 0.3379 1.4233 0.9059 3556998 DHPC8.1_000192 COc1ccc(cc1)[C@@H]2C[C@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)N4CCCCC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L14 mock treatment -0.192 -0.14661 -0.2169 0.063 0.1551 0.2226 -0.067 -0.030555 -0.0609 -0.0319 -0.1006 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L15 mock treatment -0.421 -0.37561 -0.5557 0.0 0.092104 0.1322 0.214 0.25045 0.4994 0.0438 0.0577 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L16 mock treatment -0.273 -0.22761 -0.3368 -0.375 -0.2829 -0.4061 -0.143 -0.10655 -0.2125 -0.5515 -0.9698 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L17 compound treatment 0.273 0.31839 0.4711 0.065 0.1571 0.2255 0.133 0.16945 0.3379 0.5972 0.9602 3639752 DHPC8.1_000193 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)NCc2ccccc2)c3ccc-4c(Cc5ccccc54)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L18 mock treatment 0.19 0.23539 0.3483 -0.133 -0.040896 -0.0587 0.0 0.036445 0.0727 0.2091 0.58 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L19 compound treatment 0.167 0.21239 0.3142 0.217 0.3091 0.4437 0.063 0.099445 0.1983 0.5521 0.9539 2019903 DHPC8.1_000194 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)NCc3ccccc3)c4ccsc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L20 mock treatment -0.36 -0.31461 -0.4655 -0.5 -0.4079 -0.5855 -0.187 -0.15055 -0.3002 -0.7801 -0.9679 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L21 compound treatment 0.182 0.22739 0.3364 -0.2 -0.1079 -0.1549 -0.227 -0.19055 -0.3799 -0.1145 -0.2159 3557046 DHPC8.1_000195 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccccc2)c3csc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L22 mock treatment 0.5 0.54539 0.8069 -0.105 -0.012896 -0.0185 0.15 0.18645 0.3718 0.6698 0.7538 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L23 mock treatment -0.571 -0.52561 -0.7777 -0.556 -0.4639 -0.6659 -0.529 -0.49255 -0.9821 -1.4005 -0.9871 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 L24 mock treatment -0.219 -0.17361 -0.2569 -0.095 -0.0028959 -0.0042 0.238 0.27445 0.5472 0.1652 0.2733 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M01 compound treatment -0.842 -0.79661 -1.1786 -0.722 -0.6299 -0.9042 -0.529 -0.49255 -0.9821 -1.7695 -0.9937 2020333 DHPC8.1_000196 CC(C)[C@H]1C[C@@H](OCCCCO)OC(=C1)C(=O)OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M02 compound treatment -0.158 -0.11261 -0.1666 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.1141 0.332 3640842 DHPC8.1_000197 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)NCc3ccccc3)c4ccc-5c(Cc6ccccc65)c4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M03 compound treatment -0.421 -0.37561 -0.5557 -0.278 -0.1859 -0.2668 0.0 0.036445 0.0727 -0.433 -0.6975 2019280 DHPC8.1_000198 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)OCC=C)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M04 compound treatment 0.556 0.60139 0.8898 0.563 0.6551 0.9404 0.6 0.63645 1.269 1.7893 0.987 3556983 DHPC8.1_000199 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)c5cccs5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M05 compound treatment 0.211 0.25639 0.3793 0.063 0.1551 0.2226 0.176 0.21245 0.4236 0.5921 0.9696 3556596 DHPC8.1_000200 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)OCC=C)c2csc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M06 compound treatment 2.15 2.1954 2.1057 3.125 3.2171 2.3173 28.333 28.369 4.3874 5.0866 0.9437 2020466 DHPC8.1_000201 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)c5ccsc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M07 compound treatment 0.737 0.78239 1.1576 0.357 0.4491 0.6447 0.143 0.17945 0.3578 1.2471 0.9087 2019334 DHPC8.1_000202 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M08 compound treatment -0.136 -0.090614 -0.1341 0.375 0.4671 0.6705 0.067 0.10345 0.2063 0.4288 0.6004 3557045 DHPC8.1_000203 CNC(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2ccsc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M09 mock treatment -0.739 -0.69361 -1.0262 -0.118 -0.025896 -0.0372 -0.133 -0.096555 -0.1925 -0.7251 -0.694 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M10 mock treatment -0.368 -0.32261 -0.4773 -0.235 -0.1429 -0.2051 -0.071 -0.034555 -0.0689 -0.4338 -0.8277 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M11 compound treatment -0.1 -0.054614 -0.0808 -0.211 -0.1189 -0.1707 0.0 0.036445 0.0727 -0.1032 -0.5102 3556721 DHPC8.1_000204 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)OCC=C)c2cccs2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M12 compound treatment -0.091 -0.045614 -0.0675 -0.263 -0.1709 -0.2453 -0.118 -0.081555 -0.1626 -0.2745 -0.909 2019926 DHPC8.1_000205 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3)c6ccsc6)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M13 mock treatment -0.684 -0.63861 -0.9449 -0.474 -0.3819 -0.5482 -0.176 -0.13955 -0.2783 -1.0227 -0.9072 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M14 mock treatment -0.316 -0.27061 -0.4004 -0.167 -0.074896 -0.1075 -0.333 -0.29655 -0.5913 -0.6346 -0.8788 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M15 compound treatment -0.316 -0.27061 -0.4004 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.0891 0.1572 3556344 DHPC8.1_000206 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)OCC=C)c2csc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M16 compound treatment 1.0 1.0454 1.5467 0.6 0.6921 0.9935 0.467 0.50345 1.0038 2.0461 0.9769 2019278 DHPC8.1_000207 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M17 compound treatment -0.2 -0.15461 -0.2288 -0.067 0.025104 0.036 0.071 0.10745 0.2142 0.0124 0.0394 3556849 DHPC8.1_000208 COc1ccc(cc1)[C@H]2C[C@@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)NCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M18 compound treatment 0.05 0.095386 0.1411 0.125 0.2171 0.3116 0.133 0.16945 0.3379 0.4565 0.9494 3556358 DHPC8.1_000209 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)NCc2ccccc2)c3csc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M19 compound treatment -0.211 -0.16561 -0.245 -0.214 -0.1219 -0.175 -0.214 -0.17755 -0.354 -0.4469 -0.9616 2019768 DHPC8.1_000210 CC(C)[C@@H]1C[C@H](OCc2ccc(CO)cc2)OC(=C1)C(=O)NCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M20 compound treatment -0.318 -0.27261 -0.4033 -0.059 0.033104 0.0475 0.133 0.16945 0.3379 -0.0104 -0.0196 3557035 DHPC8.1_000211 COc1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)NCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M21 compound treatment -0.25 -0.20461 -0.3027 -0.176 -0.083896 -0.1204 -0.133 -0.096555 -0.1925 -0.3555 -0.9393 3640840 DHPC8.1_000212 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)Nc3ccccc3)c4ccc-5c(Cc6ccccc65)c4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M22 compound treatment -0.222 -0.17661 -0.2613 -0.353 -0.2609 -0.3745 -0.143 -0.10655 -0.2125 -0.4898 -0.9724 3557039 DHPC8.1_000213 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M23 compound treatment -0.1 -0.054614 -0.0808 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.118 0.4944 2020956 DHPC8.1_000214 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)NCc3ccccc3)c4ccc5OCOc5c4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 M24 compound treatment -0.609 -0.56361 -0.8339 0.0 0.092104 0.1322 0.235 0.27145 0.5412 -0.0926 -0.0924 3557034 DHPC8.1_000215 CNC(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2ccc(OC)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N01 compound treatment -0.056 -0.010614 -0.0157 0.059 0.1511 0.2169 0.294 0.33045 0.6589 0.4966 0.7157 3557012 DHPC8.1_000216 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)Nc3ccccc3)c4csc5ccccc45)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N02 mock treatment -0.45 -0.40461 -0.5986 -0.158 -0.065896 -0.0946 0.0 0.036445 0.0727 -0.3583 -0.587 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N03 compound treatment -0.19 -0.14461 -0.214 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.0925 0.2456 2020848 DHPC8.1_000217 CC(C)[C@H]1C[C@@H](OCc2ccc(CO)cc2)OC(=C1)C(=O)NCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N04 mock treatment -0.1 -0.054614 -0.0808 -0.375 -0.2829 -0.4061 -0.154 -0.11755 -0.2344 -0.4164 -0.8752 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N05 compound treatment 0.84 0.88539 1.31 0.5 0.5921 0.8499 0.105 0.14145 0.282 1.4099 0.8885 3556985 DHPC8.1_000218 CC(C)[C@@H]1C[C@H](OCc2ccc(CO)cc2)OC(=C1)C(=O)Nc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N06 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.2388 0.9165 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N07 compound treatment -0.241 -0.19561 -0.2894 -0.091 0.0011041 0.0016 0.0 0.036445 0.0727 -0.1242 -0.4163 3556931 DHPC8.1_000219 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)Nc2ccccc2)c3ccc4OCOc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N08 mock treatment -0.409 -0.36361 -0.538 -0.368 -0.2759 -0.396 -0.3 -0.26355 -0.5255 -0.8427 -0.9914 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N09 mock treatment -0.1 -0.054614 -0.0808 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 -0.0204 -0.1817 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N10 mock treatment -0.095 -0.049614 -0.0734 -0.105 -0.012896 -0.0185 0.125 0.16145 0.3219 0.1328 0.4015 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N11 compound treatment 0.737 0.78239 1.1576 0.737 0.8291 1.1901 0.375 0.41145 0.8204 1.8291 0.9877 3557018 DHPC8.1_000220 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)NCc3ccccc3)c4cccs4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N12 mock treatment -0.615 -0.56961 -0.8428 -0.1 -0.0078959 -0.0113 -0.111 -0.074555 -0.1487 -0.5789 -0.6764 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N13 mock treatment -1.0 -0.95461 -1.4124 -0.889 -0.7969 -1.1439 -0.625 -0.58855 -1.1735 -2.1534 -0.9954 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N14 mock treatment -0.25 -0.20461 -0.3027 0.118 0.2101 0.3016 -0.067 -0.030555 -0.0609 -0.0358 -0.083 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N15 compound treatment 0.857 0.90239 1.3351 1.0 1.0921 1.5677 0.375 0.41145 0.8204 2.1496 0.9698 3557010 DHPC8.1_000221 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)N3CCCCC3)c4ccsc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N16 mock treatment -0.069 -0.023614 -0.0349 -0.5 -0.4079 -0.5855 -0.308 -0.27155 -0.5415 -0.6708 -0.8404 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N17 compound treatment 0.6 0.64539 0.9549 6.222 6.3141 2.6724 4.125 4.1614 3.3883 4.0504 0.9164 3557051 DHPC8.1_000222 CNC(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2cccs2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N18 mock treatment 0.143 0.18839 0.2787 -0.187 -0.094896 -0.1362 -0.214 -0.17755 -0.354 -0.1221 -0.2594 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N19 compound treatment 0.25 0.29539 0.437 0.056 0.1481 0.2126 -0.062 -0.025555 -0.051 0.3457 0.7073 3638664 DHPC8.1_000223 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)N3CCCCC3)c4ccc-5c(Cc6ccccc65)c4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N20 mock treatment -0.455 -0.40961 -0.606 -0.667 -0.5749 -0.8252 -0.3 -0.26355 -0.5255 -1.1298 -0.9817 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N21 compound treatment 0.238 0.28339 0.4193 0.25 0.3421 0.4911 0.4 0.43645 0.8702 1.028 0.9487 2020952 DHPC8.1_000224 COC(=O)c1ccc(cc1)[C@H]2C[C@@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)N4CCN(Cc5ccc6OCOc6c5)CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N22 mock treatment -0.19 -0.14461 -0.214 -0.368 -0.2759 -0.396 -0.133 -0.096555 -0.1925 -0.4633 -0.9464 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N23 compound treatment -0.25 -0.20461 -0.3027 -0.316 -0.2239 -0.3214 -0.133 -0.096555 -0.1925 -0.4715 -0.9789 3556827 DHPC8.1_000225 CNC(=O)C1=C[C@H](C[C@@H](OCc2ccc(CO)cc2)O1)c3ccc4OCOc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 N24 mock treatment -0.37 -0.32461 -0.4803 -0.45 -0.3579 -0.5137 -0.167 -0.13055 -0.2603 -0.7242 -0.9657 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O01 compound treatment -0.091 -0.045614 -0.0675 -0.333 -0.2409 -0.3458 -0.167 -0.13055 -0.2603 -0.3889 -0.8878 3557000 DHPC8.1_000226 COc1ccc(cc1)[C@@H]2C[C@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)NCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O02 compound treatment -0.3 -0.25461 -0.3767 -0.212 -0.1199 -0.1721 -0.062 -0.025555 -0.051 -0.3463 -0.8298 3557028 DHPC8.1_000227 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccccc2)c3ccc4OCOc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O03 compound treatment 2.08 2.1254 2.0826 0.294 0.3861 0.5542 0.313 0.34945 0.6968 1.9246 0.8498 3556890 DHPC8.1_000228 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)N3CCCCC3)c4cccs4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O04 compound treatment 0.043 0.088386 0.1308 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.3397 0.8226 3557013 DHPC8.1_000229 CNC(=O)C1=C[C@@H](C[C@H](OCc2ccc(CO)cc2)O1)c3csc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O05 compound treatment 0.091 0.13639 0.2018 0.067 0.1591 0.2284 -0.071 -0.034555 -0.0689 0.2086 0.6676 3556591 DHPC8.1_000230 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)N3CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O06 compound treatment 0.286 0.33139 0.4903 3.25 3.3421 2.34 0.526 0.56245 1.1215 2.2816 0.864 2019359 DHPC8.1_000231 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)c5ccc6OCOc6c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O07 compound treatment 0.043 0.088386 0.1308 0.391 0.4831 0.6935 0.133 0.16945 0.3379 0.6709 0.8575 3557037 DHPC8.1_000232 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)Nc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O08 compound treatment -0.318 -0.27261 -0.4033 -0.187 -0.094896 -0.1362 -0.125 -0.088555 -0.1766 -0.4135 -0.8971 3556948 DHPC8.1_000233 COc1ccc(cc1)[C@H]2C[C@@H](OCCCCO)OC(=C2)C(=O)NCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O09 compound treatment 0.0 0.045386 0.0672 0.118 0.2101 0.3016 0.375 0.41145 0.8204 0.6865 0.7832 2019876 DHPC8.1_000234 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)NCc3ccccc3)c4ccc5OCOc5c4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O10 compound treatment 0.379 0.42439 0.6279 2.789 2.8811 2.2496 2.316 2.3524 2.8959 3.3332 0.896 3556311 DHPC8.1_000235 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)N2CCCCC2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O11 mock treatment 0.08 0.12539 0.1855 -0.409 -0.3169 -0.4549 0.15 0.18645 0.3718 0.0591 0.0959 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O12 mock treatment -0.714 -0.66861 -0.9892 -0.45 -0.3579 -0.5137 -0.167 -0.13055 -0.2603 -1.018 -0.8894 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O13 compound treatment -0.24 -0.19461 -0.2879 -0.095 -0.0028959 -0.0042 -0.15 -0.11355 -0.2264 -0.2994 -0.8172 3640825 DHPC8.1_000236 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3)c6ccc-7c(Cc8ccccc87)c6)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O14 compound treatment 1.05 1.0954 1.5827 0.091 0.1831 0.2628 0.588 0.62445 1.2451 1.7844 0.8786 3556326 DHPC8.1_000237 COC(=O)c1ccc(cc1)[C@H]2C[C@@H](OCCCCO)OC(=C2)C(=O)N3CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O15 compound treatment 3.304 3.3494 2.3884 8.941 9.0331 2.8216 54.813 54.849 4.5854 5.6554 0.9602 2019251 DHPC8.1_000238 CC(C)[C@@H]1C[C@H](OCCCCO)OC(=C1)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O16 compound treatment 1.87 1.9154 2.0072 1.111 1.2031 1.6398 0.688 0.72445 1.4445 2.9396 0.9907 3556958 DHPC8.1_000239 CNC(=O)C1=C[C@H](C[C@@H](OCCCCO)O1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O17 compound treatment 0.043 0.088386 0.1308 0.0 0.092104 0.1322 -0.071 -0.034555 -0.0689 0.1121 0.565 2019795 DHPC8.1_000240 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)NCc3ccccc3)c4ccccc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O18 compound treatment -0.048 -0.0026137 -0.0039 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.1886 0.7912 3556884 DHPC8.1_000241 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3)c6csc7ccccc67)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O19 compound treatment 0.773 0.81839 1.2108 1.6 1.6921 1.8901 1.6 1.6364 2.539 3.2562 0.9608 3557009 DHPC8.1_000242 OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)Nc3ccccc3)c4ccsc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O20 compound treatment 3.042 3.0874 2.3368 1.905 1.9971 2.0072 2.048 2.0844 2.78 4.113 0.9912 3556869 DHPC8.1_000243 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)N3CCCCC3)c4ccsc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O21 compound treatment -0.455 -0.40961 -0.606 0.063 0.1551 0.2226 -0.133 -0.096555 -0.1925 -0.3325 -0.4935 2020929 DHPC8.1_000244 COC(=O)c1ccc(cc1)[C@H]2C[C@@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)NCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O22 compound treatment 0.75 0.79539 1.1768 0.8 0.8921 1.2806 0.889 0.92545 1.8452 2.4841 0.9797 3556441 DHPC8.1_000245 COC(=O)c1ccc(cc1)[C@H]2C[C@@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)N4CCCCC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O23 compound treatment 0.333 0.37839 0.5598 1.577 1.6691 1.8802 1.944 1.9804 2.7299 2.9849 0.8879 3557050 DHPC8.1_000246 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCCCC2)c3cccs3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 O24 compound treatment -0.312 -0.26661 -0.3945 -0.1 -0.0078959 -0.0113 0.0 0.036445 0.0727 -0.1923 -0.4793 3557038 DHPC8.1_000247 CNC(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2ccc(cc2)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P01 compound treatment -0.136 -0.090614 -0.1341 0.1 0.1921 0.2758 0.125 0.16145 0.3219 0.2677 0.6021 2020875 DHPC8.1_000248 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)NCc3ccccc3)c4ccccc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P02 mock treatment -0.227 -0.18161 -0.2687 0.563 0.6551 0.9404 0.571 0.60745 1.2112 1.0871 0.6983 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P03 compound treatment 0.2 0.24539 0.3631 0.467 0.5591 0.8026 0.5 0.53645 1.0696 1.2905 0.9314 3557005 DHPC8.1_000249 CNC(=O)C1=C[C@@H](C[C@H](OCc2ccc(CO)cc2)O1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P04 mock treatment -0.091 -0.045614 -0.0675 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.1611 0.6179 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P05 compound treatment 0.391 0.43639 0.6457 0.412 0.5041 0.7236 0.2 0.23645 0.4714 1.0627 0.9856 3556853 DHPC8.1_000250 COC(=O)c1ccc(cc1)[C@H]2C[C@@H](OCc3ccc(CO)cc3)OC(=C2)C(=O)Nc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P06 mock treatment 0.048 0.093386 0.1382 -0.125 -0.032896 -0.0472 -0.071 -0.034555 -0.0689 0.0127 0.0789 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P07 compound treatment 0.64 0.68539 1.0141 0.212 0.3041 0.4365 0.25 0.28645 0.5711 1.1673 0.939 3556603 DHPC8.1_000251 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCCCC2)c3csc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P08 mock treatment 0.208 0.25339 0.3749 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.2634 0.6571 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P09 compound treatment 3.606 3.6514 2.4414 3.909 4.0011 2.4432 3.034 3.0704 3.1378 4.6317 0.9926 3556967 DHPC8.1_000252 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)N2CCCCC2)c3ccsc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P10 mock treatment 0.074 0.11939 0.1766 0.111 0.2031 0.2915 0.211 0.24745 0.4934 0.5552 0.9257 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P11 mock treatment -0.143 -0.097614 -0.1444 -0.526 -0.4339 -0.6228 -0.059 -0.022555 -0.045 -0.4689 -0.7316 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P12 mock treatment -0.941 -0.89561 -1.3251 -0.8 -0.7079 -1.0162 -0.619 -0.58255 -1.1616 -2.0224 -0.9942 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P13 compound treatment 0.476 0.52139 0.7714 0.667 0.7591 1.0897 0.706 0.74245 1.4804 1.9292 0.9678 2023656 DHPC8.1_000253 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)NCc2ccccc2)c3cccs3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P14 mock treatment -0.619 -0.57361 -0.8487 0.118 0.2101 0.3016 0.071 0.10745 0.2142 -0.1922 -0.2076 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P15 compound treatment 0.429 0.47439 0.7019 0.5 0.5921 0.8499 0.214 0.25045 0.4994 1.1843 0.9786 3641343 DHPC8.1_000254 OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)N2CCCCC2)c3ccc-4c(Cc5ccccc54)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P16 mock treatment -0.091 -0.045614 -0.0675 -0.533 -0.4409 -0.6329 -0.2 -0.16355 -0.3261 -0.5926 -0.8287 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P17 compound treatment 2.8 2.8454 2.2836 8.647 8.7391 2.8089 -0.067 -0.030555 -0.0609 2.905 0.8024 2021006 DHPC8.1_000255 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3)c6ccsc6)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P18 mock treatment 0.091 0.13639 0.2018 -0.062 0.030104 0.0432 -0.143 -0.10655 -0.2125 0.0188 0.0634 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P19 compound treatment 1.067 1.1124 1.5946 0.406 0.4981 0.715 0.053 0.089445 0.1783 1.4364 0.8177 3556431 DHPC8.1_000256 OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)N3CCCCC3)c4ccccc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P20 mock treatment -0.286 -0.24061 -0.356 -0.875 -0.7829 -1.1238 -0.375 -0.33855 -0.675 -1.2441 -0.9158 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P21 compound treatment -0.25 -0.20461 -0.3027 -0.4 -0.3079 -0.442 -0.292 -0.25555 -0.5096 -0.7241 -0.9794 3556859 DHPC8.1_000257 CNC(=O)C1=C[C@H](C[C@@H](OCc2ccc(CO)cc2)O1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P22 mock treatment 0.148 0.19339 0.2861 0.111 0.2031 0.2915 0.211 0.24745 0.4934 0.6184 0.9654 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P23 compound treatment -0.533 -0.48761 -0.7215 -0.05 0.042104 0.0604 0.0 0.036445 0.0727 -0.3397 -0.4668 3639726 DHPC8.1_000258 CNC(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2ccc-3c(Cc4ccccc43)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2402 P24 mock treatment -0.471 -0.42561 -0.6297 -0.211 -0.1189 -0.1707 0.0 0.036445 0.0727 -0.4201 -0.64 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A01 compound treatment -0.316 -0.27061 -0.4004 -0.1 -0.0078959 -0.0113 0.0 0.036445 0.0727 -0.1958 -0.4809 DHPC8.2_000001 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A02 compound treatment -0.368 -0.32261 -0.4773 -0.353 -0.2609 -0.3745 -0.333 -0.29655 -0.5913 -0.8332 -0.9835 DHPC8.2_000002 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A03 compound treatment 0.111 0.15639 0.2314 0.412 0.5041 0.7236 0.133 0.16945 0.3379 0.7464 0.8977 DHPC8.2_000003 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A04 compound treatment -0.278 -0.23261 -0.3442 0.063 0.1551 0.2226 -0.071 -0.034555 -0.0689 -0.1099 -0.2645 DHPC8.2_000004 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A05 compound treatment 0.632 0.67739 1.0022 0.313 0.4051 0.5815 0.133 0.16945 0.3379 1.1094 0.9192 DHPC8.2_000005 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A06 compound treatment -0.1 -0.054614 -0.0808 -0.133 -0.040896 -0.0587 -0.133 -0.096555 -0.1925 -0.1917 -0.8839 DHPC8.2_000006 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A07 compound treatment -0.105 -0.059614 -0.0882 -0.2 -0.1079 -0.1549 -0.071 -0.034555 -0.0689 -0.1801 -0.9426 DHPC8.2_000007 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A08 compound treatment 0.636 0.68139 1.0081 0.063 0.1551 0.2226 -0.071 -0.034555 -0.0689 0.6708 0.6483 DHPC8.2_000008 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A09 compound treatment 0.4 0.44539 0.659 0.118 0.2101 0.3016 -0.133 -0.096555 -0.1925 0.4434 0.5914 DHPC8.2_000009 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A10 compound treatment 0.105 0.15039 0.2225 -0.118 -0.025896 -0.0372 0.071 0.10745 0.2142 0.2307 0.7415 DHPC8.2_000010 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A11 compound treatment -0.316 -0.27061 -0.4004 -0.167 -0.074896 -0.1075 -0.15 -0.11355 -0.2264 -0.424 -0.8975 DHPC8.2_000011 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A12 compound treatment -0.174 -0.12861 -0.1903 -0.737 -0.6449 -0.9257 -0.278 -0.24155 -0.4816 -0.9224 -0.8696 DHPC8.2_000012 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A13 mock treatment -0.053 -0.0076137 -0.0113 -0.842 -0.7499 -1.0764 -0.5 -0.46355 -0.9243 -1.1616 -0.8187 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A14 mock treatment -0.263 -0.21761 -0.322 -0.333 -0.2409 -0.3458 -0.067 -0.030555 -0.0609 -0.4207 -0.8831 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A15 compound treatment 0.278 0.32339 0.4785 0.176 0.2681 0.3849 0.267 0.30345 0.605 0.8478 0.9834 DHPC8.2_000013 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A16 compound treatment 0.158 0.20339 0.3009 -0.267 -0.1749 -0.2511 -0.071 -0.034555 -0.0689 -0.011 -0.0276 DHPC8.2_000014 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A17 compound treatment -0.421 -0.37561 -0.5557 -0.125 -0.032896 -0.0472 -0.143 -0.10655 -0.2125 -0.4708 -0.7888 DHPC8.2_000015 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A18 compound treatment 0.4 0.44539 0.659 0.0 0.092104 0.1322 -0.158 -0.12155 -0.2424 0.3169 0.4435 DHPC8.2_000016 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A19 compound treatment -0.1 -0.054614 -0.0808 -0.25 -0.1579 -0.2267 -0.214 -0.17755 -0.354 -0.3819 -0.8922 DHPC8.2_000017 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A20 compound treatment 1.565 1.6104 1.8782 0.6 0.6921 0.9935 0.4 0.43645 0.8702 2.1604 0.9409 DHPC8.2_000018 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A21 compound treatment -0.8 -0.75461 -1.1165 -0.941 -0.8489 -1.2186 -0.933 -0.89655 -1.7876 -2.3802 -0.9777 DHPC8.2_000019 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A22 compound treatment -0.053 -0.0076137 -0.0113 0.0 0.092104 0.1322 0.143 0.17945 0.3578 0.2764 0.7243 DHPC8.2_000020 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A23 compound treatment -0.263 -0.21761 -0.322 -0.059 0.033104 0.0475 -0.1 -0.063555 -0.1267 -0.2316 -0.6632 DHPC8.2_000021 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 A24 compound treatment -0.545 -0.49961 -0.7392 -0.421 -0.3289 -0.4721 -0.176 -0.13955 -0.2783 -0.86 -0.9346 DHPC8.2_000022 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B01 mock treatment -0.176 -0.13061 -0.1932 -0.556 -0.4639 -0.6659 -0.125 -0.088555 -0.1766 -0.598 -0.8357 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B02 mock treatment -0.474 -0.42861 -0.6342 -0.167 -0.074896 -0.1075 -0.187 -0.15055 -0.3002 -0.6015 -0.8474 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B03 mock treatment 0.045 0.090386 0.1337 -0.389 -0.2969 -0.4262 -0.187 -0.15055 -0.3002 -0.3422 -0.6358 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B04 mock treatment -0.069 -0.023614 -0.0349 -0.5 -0.4079 -0.5855 -0.231 -0.19455 -0.3879 -0.5822 -0.8279 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B05 mock treatment -0.091 -0.045614 -0.0675 -0.5 -0.4079 -0.5855 -0.25 -0.21355 -0.4258 -0.6229 -0.8566 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B06 mock treatment 0.25 0.29539 0.437 -0.312 -0.2199 -0.3157 -0.214 -0.17755 -0.354 -0.1343 -0.2083 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B07 mock treatment -0.05 -0.0046137 -0.0068 -0.158 -0.065896 -0.0946 -0.125 -0.088555 -0.1766 -0.1605 -0.8008 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B08 mock treatment 0.083 0.12839 0.19 -0.55 -0.4579 -0.6573 -0.211 -0.17455 -0.348 -0.4708 -0.6133 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B09 mock treatment 0.091 0.13639 0.2018 -0.55 -0.4579 -0.6573 -0.125 -0.088555 -0.1766 -0.3649 -0.5141 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B10 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 0.004 0.0163 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B11 mock treatment -0.143 -0.097614 -0.1444 -0.105 -0.012896 -0.0185 -0.062 -0.025555 -0.051 -0.1235 -0.8005 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B12 mock treatment -0.143 -0.097614 -0.1444 0.0 0.092104 0.1322 -0.222 -0.18555 -0.37 -0.2207 -0.5271 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B13 mock treatment -0.111 -0.065614 -0.0971 -0.6 -0.5079 -0.7291 -0.25 -0.21355 -0.4258 -0.7228 -0.8505 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B14 mock treatment -0.211 -0.16561 -0.245 -0.056 0.036104 0.0518 -0.187 -0.15055 -0.3002 -0.2849 -0.7286 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B15 mock treatment -0.136 -0.090614 -0.1341 -0.333 -0.2409 -0.3458 -0.333 -0.29655 -0.5913 -0.6184 -0.886 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B16 mock treatment -0.053 -0.0076137 -0.0113 -0.562 -0.4699 -0.6745 0.0 0.036445 0.0727 -0.354 -0.5217 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B17 mock treatment 0.0 0.045386 0.0672 -0.235 -0.1429 -0.2051 -0.071 -0.034555 -0.0689 -0.1194 -0.5272 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B18 mock treatment 0.292 0.33739 0.4992 -0.412 -0.3199 -0.4592 -0.333 -0.29655 -0.5913 -0.3183 -0.3537 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B19 mock treatment -0.1 -0.054614 -0.0808 -0.04 0.052104 0.0748 0.214 0.25045 0.4994 0.2848 0.557 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B20 mock treatment -0.44 -0.39461 -0.5839 -0.7 -0.6079 -0.8726 -0.421 -0.38455 -0.7668 -1.2836 -0.9873 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B21 mock treatment -0.143 -0.097614 -0.1444 -0.444 -0.3519 -0.5051 -0.375 -0.33855 -0.675 -0.7648 -0.894 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B22 mock treatment -0.045 3.8632E-4 6.0E-4 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.0415 0.285 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B23 mock treatment 0.048 0.093386 0.1382 -0.105 -0.012896 -0.0185 0.0 0.036445 0.0727 0.111 0.7063 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 B24 mock treatment -0.267 -0.22161 -0.3279 -0.571 -0.4789 -0.6874 -0.611 -0.57455 -1.1456 -1.2476 -0.9069 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C01 compound treatment -0.346 -0.30061 -0.4448 -0.318 -0.2259 -0.3243 -0.261 -0.22455 -0.4477 -0.7025 -0.9901 DHPC8.2_000023 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C02 compound treatment -0.474 -0.42861 -0.6342 -0.1 -0.0078959 -0.0113 -0.118 -0.081555 -0.1626 -0.4666 -0.7126 DHPC8.2_000024 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C03 compound treatment -0.429 -0.38361 -0.5676 -0.059 0.033104 0.0475 -0.133 -0.096555 -0.1925 -0.4114 -0.6843 DHPC8.2_000025 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C04 compound treatment -0.522 -0.47661 -0.7052 0.111 0.2031 0.2915 0.438 0.47445 0.946 0.3074 0.2529 DHPC8.2_000026 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C05 compound treatment -0.826 -0.78061 -1.155 -0.187 -0.094896 -0.1362 0.0 0.036445 0.0727 -0.7035 -0.6037 DHPC8.2_000027 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C06 compound treatment -0.25 -0.20461 -0.3027 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 -0.1543 -0.4921 DHPC8.2_000028 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C07 compound treatment -0.25 -0.20461 -0.3027 -0.045 0.047104 0.0676 0.133 0.16945 0.3379 0.0593 0.1293 DHPC8.2_000029 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C08 compound treatment -0.556 -0.51061 -0.7555 -0.263 -0.1709 -0.2453 -0.222 -0.18555 -0.37 -0.7914 -0.9032 DHPC8.2_000030 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C09 compound treatment -0.261 -0.21561 -0.319 -0.5 -0.4079 -0.5855 -0.2 -0.16355 -0.3261 -0.7105 -0.9572 DHPC8.2_000031 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C10 compound treatment 0.826 0.87139 1.2893 0.444 0.5361 0.7696 0.353 0.38945 0.7765 1.637 0.9684 DHPC8.2_000032 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C11 mock treatment -0.425 -0.37961 -0.5617 -0.346 -0.2539 -0.3645 0.167 0.20345 0.4056 -0.3005 -0.3838 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C12 mock treatment -0.937 -0.89161 -1.3192 -0.053 0.039104 0.0561 0.167 0.20345 0.4056 -0.495 -0.3584 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C13 compound treatment -0.8 -0.75461 -1.1165 -0.545 -0.4529 -0.6501 -0.609 -0.57255 -1.1416 -1.6791 -0.9739 DHPC8.2_000033 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C14 compound treatment -0.684 -0.63861 -0.9449 0.036 0.1281 0.1839 0.188 0.22445 0.4475 -0.181 -0.1705 DHPC8.2_000034 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C15 mock treatment -0.19 -0.14461 -0.214 -0.235 -0.1429 -0.2051 0.067 0.10345 0.2063 -0.1229 -0.3403 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C16 mock treatment -0.091 -0.045614 -0.0675 0.063 0.1551 0.2226 0.071 0.10745 0.2142 0.2133 0.6743 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C17 compound treatment -0.864 -0.81861 -1.2112 -0.312 -0.2199 -0.3157 -0.143 -0.10655 -0.2125 -1.0042 -0.791 DHPC8.2_000035 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C18 compound treatment -0.81 -0.76461 -1.1313 -0.312 -0.2199 -0.3157 -0.214 -0.17755 -0.354 -1.0398 -0.8476 DHPC8.2_000036 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C19 compound treatment -0.591 -0.54561 -0.8073 -0.455 -0.3629 -0.5209 0.067 0.10345 0.2063 -0.6477 -0.6592 DHPC8.2_000037 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C20 compound treatment -0.56 -0.51461 -0.7614 -0.4 -0.3079 -0.442 -0.357 -0.32055 -0.6392 -1.0638 -0.9778 DHPC8.2_000038 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C21 compound treatment -0.652 -0.60661 -0.8975 -0.562 -0.4699 -0.6745 -0.4 -0.36355 -0.7249 -1.3261 -0.9923 DHPC8.2_000039 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C22 compound treatment -0.143 -0.097614 -0.1444 -0.333 -0.2409 -0.3458 -0.25 -0.21355 -0.4258 -0.5289 -0.9324 DHPC8.2_000040 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C23 compound treatment -1.13 -1.0846 -1.6047 -0.75 -0.6579 -0.9444 -0.412 -0.37555 -0.7488 -1.9041 -0.9487 DHPC8.2_000041 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 C24 compound treatment 0.6 0.64539 0.9549 -0.368 -0.2759 -0.396 7.941 7.9774 3.8285 2.533 0.6388 DHPC8.2_000042 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D01 mock treatment 0.091 0.13639 0.2018 -0.118 -0.025896 -0.0372 -0.176 -0.13955 -0.2783 -0.0656 -0.1898 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D02 mock treatment -0.259 -0.21361 -0.3161 -0.118 -0.025896 -0.0372 -0.2 -0.16355 -0.3261 -0.3922 -0.8608 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D03 mock treatment 0.048 0.093386 0.1382 0.214 0.3061 0.4394 0.071 0.10745 0.2142 0.4571 0.8999 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D04 mock treatment 0.478 0.52339 0.7744 -0.4 -0.3079 -0.442 0.067 0.10345 0.2063 0.311 0.3398 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D05 mock treatment 0.037 0.082386 0.1219 -0.176 -0.083896 -0.1204 0.133 0.16945 0.3379 0.1959 0.5171 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D06 mock treatment 0.04 0.085386 0.1263 0.125 0.2171 0.3116 -0.133 -0.096555 -0.1925 0.1417 0.3657 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D07 mock treatment -0.194 -0.14861 -0.2199 -0.4 -0.3079 -0.442 -0.35 -0.31355 -0.6252 -0.7431 -0.9328 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D08 mock treatment 0.346 0.39139 0.5791 -0.263 -0.1709 -0.2453 -0.706 -0.66955 -1.335 -0.5781 -0.3917 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D09 mock treatment 0.152 0.19739 0.292 -0.389 -0.2969 -0.4262 0.111 0.14745 0.294 0.0923 0.1553 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D10 mock treatment 0.517 0.56239 0.8321 0.333 0.4251 0.6102 0.333 0.36945 0.7366 1.258 0.9923 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D11 mock treatment -0.067 -0.021614 -0.032 0.0 0.092104 0.1322 -0.25 -0.21355 -0.4258 -0.188 -0.4205 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D12 mock treatment 0.088 0.13339 0.1974 0.316 0.4081 0.5858 0.0 0.036445 0.0727 0.4941 0.7939 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D13 mock treatment -0.045 3.8632E-4 6.0E-4 -0.294 -0.2019 -0.2898 -0.25 -0.21355 -0.4258 -0.4128 -0.8015 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D14 mock treatment -0.038 0.0073863 0.0109 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.0475 0.3252 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D15 mock treatment 0.048 0.093386 0.1382 0.0 0.092104 0.1322 -0.071 -0.034555 -0.0689 0.1163 0.5723 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D16 mock treatment 0.12 0.16539 0.2447 -0.562 -0.4699 -0.6745 -0.214 -0.17755 -0.354 -0.4526 -0.5656 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D17 mock treatment -0.107 -0.061614 -0.0912 -0.437 -0.3449 -0.4951 -0.333 -0.29655 -0.5913 -0.6799 -0.8755 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D18 mock treatment -0.115 -0.069614 -0.103 -0.706 -0.6139 -0.8812 -0.6 -0.56355 -1.1237 -1.217 -0.85 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D19 mock treatment -0.083 -0.037614 -0.0557 -0.121 -0.028896 -0.0415 -0.118 -0.081555 -0.1626 -0.15 -0.8482 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D20 mock treatment -0.5 -0.45461 -0.6726 -0.222 -0.1299 -0.1865 -0.278 -0.24155 -0.4816 -0.7741 -0.9128 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D21 mock treatment 0.152 0.19739 0.292 -0.75 -0.6579 -0.9444 -0.45 -0.41355 -0.8246 -0.8527 -0.6624 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D22 mock treatment -0.419 -0.37361 -0.5528 0.1 0.1921 0.2758 0.278 0.31445 0.627 0.202 0.2295 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D23 mock treatment -1.407 -1.3616 -2.0146 -0.9 -0.8079 -1.1597 -0.594 -0.55755 -1.1117 -2.4745 -0.9603 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 D24 mock treatment -0.706 -0.66061 -0.9774 -0.263 -0.1709 -0.2453 0.158 0.19445 0.3877 -0.4821 -0.4465 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E01 mock treatment -0.111 -0.065614 -0.0971 -0.789 -0.6969 -1.0004 -0.5 -0.46355 -0.9243 -1.1672 -0.8548 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E02 mock treatment -0.211 -0.16561 -0.245 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 -0.0696 -0.2669 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E03 compound treatment -0.167 -0.12161 -0.1799 -0.187 -0.094896 -0.1362 0.067 0.10345 0.2063 -0.0634 -0.2075 DHPC8.2_000043 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E04 compound treatment 0.368 0.41339 0.6116 -0.067 0.025104 0.036 0.071 0.10745 0.2142 0.4976 0.7667 DHPC8.2_000044 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E05 compound treatment -0.4 -0.35461 -0.5247 -0.187 -0.094896 -0.1362 0.0 0.036445 0.0727 -0.3396 -0.621 DHPC8.2_000045 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E06 compound treatment 0.895 0.94039 1.3914 0.313 0.4051 0.5815 -0.333 -0.29655 -0.5913 0.7976 0.4924 DHPC8.2_000046 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E07 compound treatment -0.75 -0.70461 -1.0425 -0.625 -0.5329 -0.7649 -0.4 -0.36355 -0.7249 -1.4621 -0.9863 DHPC8.2_000047 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E08 compound treatment 0.913 0.95839 1.418 0.375 0.4671 0.6705 0.357 0.39345 0.7845 1.6587 0.9458 DHPC8.2_000048 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E09 mock treatment 0.0 0.045386 0.0672 0.188 0.2801 0.4021 0.063 0.099445 0.1983 0.3854 0.8502 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E10 mock treatment 0.1 0.14539 0.2151 -0.312 -0.2199 -0.3157 -0.071 -0.034555 -0.0689 -0.0978 -0.252 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E11 compound treatment -0.45 -0.40461 -0.5986 -0.471 -0.3789 -0.5439 -0.133 -0.096555 -0.1925 -0.7708 -0.9271 DHPC8.2_000049 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E12 compound treatment -0.273 -0.22761 -0.3368 -0.333 -0.2409 -0.3458 -0.235 -0.19855 -0.3959 -0.6226 -0.9974 DHPC8.2_000050 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E13 compound treatment -0.684 -0.63861 -0.9449 -0.4 -0.3079 -0.442 -0.118 -0.081555 -0.1626 -0.8946 -0.8474 DHPC8.2_000051 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E14 compound treatment -0.2 -0.15461 -0.2288 -0.111 -0.018896 -0.0271 -0.067 -0.030555 -0.0609 -0.1829 -0.7676 DHPC8.2_000052 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E15 compound treatment -0.778 -0.73261 -1.0839 -0.5 -0.4079 -0.5855 -0.267 -0.23055 -0.4597 -1.2293 -0.9348 DHPC8.2_000053 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E16 compound treatment 0.368 0.41339 0.6116 0.2 0.2921 0.4193 0.067 0.10345 0.2063 0.7143 0.928 DHPC8.2_000054 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E17 mock treatment -0.15 -0.10461 -0.1548 -0.437 -0.3449 -0.4951 -0.333 -0.29655 -0.5913 -0.7166 -0.911 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E18 mock treatment -0.095 -0.049614 -0.0734 -0.25 -0.1579 -0.2267 -0.2 -0.16355 -0.3261 -0.3615 -0.8951 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E19 compound treatment -0.95 -0.90461 -1.3384 -0.562 -0.4699 -0.6745 -0.2 -0.16355 -0.3261 -1.3505 -0.8804 DHPC8.2_000055 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E20 compound treatment -0.174 -0.12861 -0.1903 0.125 0.2171 0.3116 0.0 0.036445 0.0727 0.112 0.3009 DHPC8.2_000056 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E21 compound treatment -0.5 -0.45461 -0.6726 -0.562 -0.4699 -0.6745 -0.467 -0.43055 -0.8585 -1.2734 -0.993 DHPC8.2_000057 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E22 compound treatment 0.25 0.29539 0.437 -0.176 -0.083896 -0.1204 0.033 0.069445 0.1385 0.2627 0.5543 DHPC8.2_000058 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E23 compound treatment -0.474 -0.42861 -0.6342 -0.5 -0.4079 -0.5855 -0.267 -0.23055 -0.4597 -0.9696 -0.9915 DHPC8.2_000059 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 E24 compound treatment -1.0 -0.95461 -1.4124 -0.556 -0.4639 -0.6659 -0.235 -0.19855 -0.3959 -1.4285 -0.8868 DHPC8.2_000060 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F01 mock treatment -0.048 -0.0026137 -0.0039 -0.737 -0.6449 -0.9257 -0.562 -0.52555 -1.0479 -1.1417 -0.8165 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F02 mock treatment -0.368 -0.32261 -0.4773 -0.471 -0.3789 -0.5439 -0.25 -0.21355 -0.4258 -0.8354 -0.995 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F03 mock treatment -0.15 -0.10461 -0.1548 -0.789 -0.6969 -1.0004 -0.6 -0.56355 -1.1237 -1.3157 -0.8699 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F04 mock treatment 0.0 0.045386 0.0672 -0.687 -0.5949 -0.8539 -0.357 -0.32055 -0.6392 -0.8233 -0.7703 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F05 mock treatment -0.143 -0.097614 -0.1444 -0.529 -0.4369 -0.6271 -0.231 -0.19455 -0.3879 -0.6694 -0.8909 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F06 mock treatment -0.048 -0.0026137 -0.0039 -0.529 -0.4369 -0.6271 -0.467 -0.43055 -0.8585 -0.86 -0.8089 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F07 mock treatment 0.0 0.045386 0.0672 -0.067 0.025104 0.036 -0.071 -0.034555 -0.0689 0.0198 0.1927 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F08 mock treatment -0.136 -0.090614 -0.1341 -0.55 -0.4579 -0.6573 -0.222 -0.18555 -0.37 -0.6705 -0.8752 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F09 mock treatment 0.0 0.045386 0.0672 -0.412 -0.3199 -0.4592 -0.333 -0.29655 -0.5913 -0.5677 -0.7553 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F10 mock treatment -0.136 -0.090614 -0.1341 -0.143 -0.050896 -0.0731 -0.062 -0.025555 -0.051 -0.149 -0.9257 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F11 mock treatment -0.19 -0.14461 -0.214 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.1387 0.3394 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F12 mock treatment -0.138 -0.092614 -0.137 -0.13 -0.037896 -0.0544 -0.105 -0.068555 -0.1367 -0.1894 -0.9423 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F13 mock treatment 0.095 0.14039 0.2077 -0.722 -0.6299 -0.9042 -0.471 -0.43455 -0.8665 -0.9024 -0.7108 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F14 mock treatment -0.278 -0.23261 -0.3442 -0.444 -0.3519 -0.5051 -0.375 -0.33855 -0.675 -0.8801 -0.9664 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F15 mock treatment -0.381 -0.33561 -0.4966 -0.842 -0.7499 -1.0764 -0.467 -0.43055 -0.8585 -1.4038 -0.9591 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F16 mock treatment 0.0 0.045386 0.0672 -0.882 -0.7899 -1.1339 -0.357 -0.32055 -0.6392 -0.9849 -0.7557 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F17 mock treatment -0.05 -0.0046137 -0.0068 -0.687 -0.5949 -0.8539 -0.286 -0.24955 -0.4976 -0.7843 -0.7935 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F18 mock treatment -0.13 -0.084614 -0.1252 -0.412 -0.3199 -0.4592 -0.4 -0.36355 -0.7249 -0.7559 -0.8717 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F19 mock treatment -0.211 -0.16561 -0.245 -0.125 -0.032896 -0.0472 -0.214 -0.17755 -0.354 -0.3731 -0.8615 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F20 mock treatment -0.095 -0.049614 -0.0734 -0.667 -0.5749 -0.8252 -0.176 -0.13955 -0.2783 -0.6795 -0.7775 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F21 mock treatment -0.143 -0.097614 -0.1444 -0.562 -0.4699 -0.6745 -0.467 -0.43055 -0.8585 -0.9685 -0.8794 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F22 mock treatment 0.095 0.14039 0.2077 -0.81 -0.7179 -1.0305 -0.533 -0.49655 -0.9901 -1.0467 -0.7248 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F23 mock treatment -0.095 -0.049614 -0.0734 -0.263 -0.1709 -0.2453 -0.25 -0.21355 -0.4258 -0.4299 -0.8651 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 F24 mock treatment -0.214 -0.16861 -0.2495 -0.136 -0.043896 -0.063 -0.211 -0.17455 -0.348 -0.3814 -0.8811 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G01 compound treatment -0.625 -0.57961 -0.8576 -0.389 -0.2969 -0.4262 -0.474 -0.43755 -0.8724 -1.2449 -0.961 DHPC8.2_000061 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G02 compound treatment -0.238 -0.19261 -0.285 0.938 1.0301 1.4787 -0.062 -0.025555 -0.051 0.6598 0.4379 DHPC8.2_000062 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G03 mock treatment 0.318 0.36339 0.5376 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.3798 0.6974 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G04 mock treatment -0.273 -0.22761 -0.3368 0.059 0.1511 0.2169 0.0 0.036445 0.0727 -0.0272 -0.0669 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G05 compound treatment -0.364 -0.31861 -0.4714 0.063 0.1551 0.2226 0.067 0.10345 0.2063 -0.0245 -0.0438 DHPC8.2_000063 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G06 compound treatment 0.381 0.42639 0.6309 0.0 0.092104 0.1322 0.357 0.39345 0.7845 0.8935 0.88 DHPC8.2_000064 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G07 compound treatment 0.136 0.18139 0.2684 -0.391 -0.2989 -0.4291 -0.062 -0.025555 -0.051 -0.1222 -0.2402 DHPC8.2_000065 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G08 compound treatment 0.1 0.14539 0.2151 -0.312 -0.2199 -0.3157 0.0 0.036445 0.0727 -0.0161 -0.0414 DHPC8.2_000066 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G09 compound treatment 0.364 0.40939 0.6057 0.063 0.1551 0.2226 -0.4 -0.36355 -0.7249 0.0597 0.0615 DHPC8.2_000067 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G10 compound treatment -0.583 -0.53761 -0.7954 0.222 0.3141 0.4509 0.471 0.50745 1.0118 0.3852 0.2825 DHPC8.2_000068 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G11 compound treatment -0.522 -0.47661 -0.7052 -0.263 -0.1709 -0.2453 -0.118 -0.081555 -0.1626 -0.6426 -0.841 DHPC8.2_000069 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G12 compound treatment -0.433 -0.38761 -0.5735 0.105 0.1971 0.2829 0.167 0.20345 0.4056 0.0664 0.0877 DHPC8.2_000070 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G13 compound treatment -0.143 -0.097614 -0.1444 -0.105 -0.012896 -0.0185 0.0 0.036445 0.0727 -0.0521 -0.3203 DHPC8.2_000071 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G14 compound treatment 0.19 0.23539 0.3483 -0.042 0.050104 0.0719 0.063 0.099445 0.1983 0.3571 0.877 DHPC8.2_000072 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G15 compound treatment -0.273 -0.22761 -0.3368 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.0761 -0.2063 DHPC8.2_000073 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G16 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.143 0.17945 0.3578 0.3217 0.8305 DHPC8.2_000074 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G17 compound treatment -0.273 -0.22761 -0.3368 -0.312 -0.2199 -0.3157 0.067 0.10345 0.2063 -0.2576 -0.5095 DHPC8.2_000075 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G18 compound treatment 0.348 0.39339 0.582 -0.187 -0.094896 -0.1362 -0.133 -0.096555 -0.1925 0.1462 0.2329 DHPC8.2_000076 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G19 mock treatment -0.15 -0.10461 -0.1548 -0.371 -0.2789 -0.4003 -0.312 -0.27555 -0.5494 -0.6377 -0.9147 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G20 mock treatment -0.25 -0.20461 -0.3027 -0.625 -0.5329 -0.7649 -0.5 -0.46355 -0.9243 -1.1501 -0.9294 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G21 compound treatment -0.125 -0.079614 -0.1178 -0.437 -0.3449 -0.4951 0.125 0.16145 0.3219 -0.168 -0.279 DHPC8.2_000077 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G22 compound treatment 0.375 0.42039 0.622 0.474 0.5661 0.8126 0.263 0.29945 0.5971 1.173 0.99 DHPC8.2_000078 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G23 compound treatment -0.87 -0.82461 -1.2201 -0.474 -0.3819 -0.5482 -0.059 -0.022555 -0.045 -1.0469 -0.7822 DHPC8.2_000079 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 G24 mock treatment -0.929 -0.88361 -1.3074 -0.778 -0.6859 -0.9846 -0.444 -0.40755 -0.8126 -1.7924 -0.9809 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H01 mock treatment -0.273 -0.22761 -0.3368 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 -0.1226 -0.3518 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H02 mock treatment -0.08 -0.034614 -0.0512 -0.294 -0.2019 -0.2898 -0.333 -0.29655 -0.5913 -0.5383 -0.815 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H03 mock treatment -0.095 -0.049614 -0.0734 0.25 0.3421 0.4911 0.071 0.10745 0.2142 0.3648 0.6746 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H04 mock treatment 0.0 0.045386 0.0672 -0.375 -0.2829 -0.4061 -0.214 -0.17755 -0.354 -0.4001 -0.7369 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H05 mock treatment -0.074 -0.028614 -0.0423 -0.267 -0.1749 -0.2511 -0.25 -0.21355 -0.4258 -0.4152 -0.837 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H06 mock treatment -0.167 -0.12161 -0.1799 -0.765 -0.6729 -0.9659 -0.467 -0.43055 -0.8585 -1.1572 -0.8869 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H07 mock treatment -0.4 -0.35461 -0.5247 0.083 0.1751 0.2514 4.313 4.3494 3.4224 1.8181 0.5237 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H08 mock treatment -0.148 -0.10261 -0.1518 -0.368 -0.2759 -0.396 -0.278 -0.24155 -0.4816 -0.5944 -0.9262 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H09 mock treatment -0.195 -0.14961 -0.2214 -0.423 -0.3309 -0.475 -0.261 -0.22455 -0.4477 -0.6605 -0.9583 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H10 mock treatment 0.133 0.17839 0.2639 -0.524 -0.4319 -0.62 0.053 0.089445 0.1783 -0.1026 -0.1472 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H11 mock treatment 0.3 0.34539 0.511 -0.524 -0.4319 -0.62 -0.588 -0.55155 -1.0997 -0.6978 -0.5124 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H12 mock treatment 0.235 0.28039 0.4148 -0.211 -0.1189 -0.1707 -0.056 -0.019555 -0.039 0.1185 0.2631 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H13 mock treatment -0.348 -0.30261 -0.4477 -0.444 -0.3519 -0.5051 -0.294 -0.25755 -0.5135 -0.8466 -0.9982 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H14 mock treatment -0.083 -0.037614 -0.0557 -0.118 -0.025896 -0.0372 -0.062 -0.025555 -0.051 -0.083 -0.9869 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H15 mock treatment -0.045 3.8632E-4 6.0E-4 0.125 0.2171 0.3116 -0.062 -0.025555 -0.051 0.1508 0.4777 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H16 mock treatment -0.333 -0.28761 -0.4255 -0.588 -0.4959 -0.7118 -0.2 -0.16355 -0.3261 -0.8449 -0.9482 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H17 mock treatment -0.214 -0.16861 -0.2495 -0.25 -0.1579 -0.2267 -0.412 -0.37555 -0.7488 -0.7072 -0.8612 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H18 mock treatment 0.042 0.087386 0.1293 -0.765 -0.6729 -0.9659 -0.375 -0.33855 -0.675 -0.8728 -0.7362 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H19 mock treatment -0.292 -0.24661 -0.3649 -0.346 -0.2539 -0.3645 -0.158 -0.12155 -0.2424 -0.561 -0.9845 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H20 mock treatment -0.129 -0.083614 -0.1237 -0.478 -0.3859 -0.5539 -0.389 -0.35255 -0.703 -0.7971 -0.8822 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H21 mock treatment -0.257 -0.21161 -0.3131 -0.8 -0.7079 -1.0162 -0.158 -0.12155 -0.2424 -0.9074 -0.832 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H22 mock treatment 0.065 0.11039 0.1633 0.19 0.2821 0.4049 0.211 0.24745 0.4934 0.6129 0.9303 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H23 mock treatment -0.03 0.015386 0.0228 -1.091 -0.9989 -1.4339 -0.611 -0.57455 -1.1456 -1.4761 -0.8042 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 H24 mock treatment -0.437 -0.39161 -0.5794 -0.579 -0.4869 -0.6989 -0.263 -0.22655 -0.4517 -0.9989 -0.985 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I01 compound treatment 0.526 0.57139 0.8454 0.789 0.8811 1.2648 0.211 0.24745 0.4934 1.5032 0.9399 DHPC8.2_000080 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I02 mock treatment -0.045 3.8632E-4 6.0E-4 -0.25 -0.1579 -0.2267 -0.059 -0.022555 -0.045 -0.1565 -0.6772 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I03 compound treatment 0.316 0.36139 0.5347 0.25 0.3421 0.4911 0.4 0.43645 0.8702 1.0947 0.9659 DHPC8.2_000081 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I04 mock treatment 0.105 0.15039 0.2225 -0.533 -0.4409 -0.6329 -0.5 -0.46355 -0.9243 -0.7706 -0.6747 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I05 mock treatment 0.15 0.19539 0.2891 0.235 0.3271 0.4695 -0.143 -0.10655 -0.2125 0.3153 0.5336 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I06 mock treatment -0.2 -0.15461 -0.2288 -0.294 -0.2019 -0.2898 -0.2 -0.16355 -0.3261 -0.4877 -0.99 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I07 compound treatment -0.25 -0.20461 -0.3027 -0.187 -0.094896 -0.1362 -0.067 -0.030555 -0.0609 -0.2886 -0.8551 DHPC8.2_000082 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I08 mock treatment 0.0 0.045386 0.0672 -0.125 -0.032896 -0.0472 -0.071 -0.034555 -0.0689 -0.0283 -0.2638 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I09 compound treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 -0.143 -0.10655 -0.2125 0.0351 0.1223 DHPC8.2_000083 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I10 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.033 0.0034453 0.0069 0.1191 0.8021 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I11 compound treatment 0.211 0.25639 0.3793 0.111 0.2031 0.2915 0.0 0.036445 0.0727 0.4293 0.8871 DHPC8.2_000084 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I12 mock treatment -0.125 -0.079614 -0.1178 0.0 0.092104 0.1322 0.176 0.21245 0.4236 0.2529 0.5508 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I13 compound treatment 0.211 0.25639 0.3793 0.211 0.3031 0.4351 0.08 0.11645 0.2322 0.6043 0.9712 DHPC8.2_000085 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I14 mock treatment 0.043 0.088386 0.1308 -0.048 0.044104 0.0633 0.056 0.092445 0.1843 0.2185 0.9309 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I15 compound treatment 0.158 0.20339 0.3009 0.389 0.4811 0.6906 0.357 0.39345 0.7845 1.0254 0.9428 DHPC8.2_000086 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I16 mock treatment -0.105 -0.059614 -0.0882 -0.667 -0.5749 -0.8252 -0.308 -0.27155 -0.5415 -0.84 -0.8477 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I17 compound treatment -0.05 -0.0046137 -0.0068 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1143 0.7572 DHPC8.2_000087 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I18 mock treatment 0.053 0.098386 0.1456 -0.4 -0.3079 -0.442 -0.267 -0.23055 -0.4597 -0.4365 -0.6674 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I19 compound treatment -0.158 -0.11261 -0.1666 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 -0.0268 -0.1427 DHPC8.2_000088 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I20 mock treatment 0.045 0.090386 0.1337 -0.437 -0.3449 -0.4951 -0.143 -0.10655 -0.2125 -0.3313 -0.5968 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I21 mock treatment -0.3 -0.25461 -0.3767 -0.471 -0.3789 -0.5439 -0.357 -0.32055 -0.6392 -0.9005 -0.9789 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I22 mock treatment 0.0 0.045386 0.0672 -0.167 -0.074896 -0.1075 -0.2 -0.16355 -0.3261 -0.2116 -0.6047 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I23 compound treatment 1.286 1.3314 1.7332 0.556 0.6481 0.9303 -0.125 -0.088555 -0.1766 1.4358 0.727 DHPC8.2_000089 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 I24 mock treatment -0.04 0.0053863 0.008 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1229 0.8134 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J01 mock treatment 0.111 0.15639 0.2314 0.389 0.4811 0.6906 0.294 0.33045 0.6589 0.9127 0.9293 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J02 mock treatment -0.474 -0.42861 -0.6342 -0.389 -0.2969 -0.4262 -0.333 -0.29655 -0.5913 -0.9536 -0.987 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J03 mock treatment -0.048 -0.0026137 -0.0039 -0.722 -0.6299 -0.9042 -0.467 -0.43055 -0.8585 -1.0199 -0.818 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J04 mock treatment 0.053 0.098386 0.1456 -0.312 -0.2199 -0.3157 0.154 0.19045 0.3797 0.121 0.2351 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J05 mock treatment -0.714 -0.66861 -0.9892 -0.312 -0.2199 -0.3157 -0.214 -0.17755 -0.354 -0.9578 -0.873 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J06 mock treatment 0.304 0.34939 0.5169 -0.118 -0.025896 -0.0372 -0.143 -0.10655 -0.2125 0.1543 0.2755 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J07 mock treatment 0.05 0.095386 0.1411 -0.278 -0.1859 -0.2668 -0.071 -0.034555 -0.0689 -0.1124 -0.3629 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J08 mock treatment -0.091 -0.045614 -0.0675 -0.5 -0.4079 -0.5855 -0.316 -0.27955 -0.5574 -0.6988 -0.8615 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J09 mock treatment -0.05 -0.0046137 -0.0068 -0.2 -0.1079 -0.1549 -0.267 -0.23055 -0.4597 -0.3588 -0.7395 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J10 mock treatment -0.238 -0.19261 -0.285 -0.053 0.039104 0.0561 0.188 0.22445 0.4475 0.1263 0.2366 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J11 mock treatment 0.0 0.045386 0.0672 -0.05 0.042104 0.0604 0.0 0.036445 0.0727 0.1156 0.9972 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J12 mock treatment -0.172 -0.12661 -0.1873 0.409 0.5011 0.7193 0.053 0.089445 0.1783 0.4101 0.5365 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J13 mock treatment -0.136 -0.090614 -0.1341 -0.647 -0.5549 -0.7965 -0.737 -0.70055 -1.3968 -1.3437 -0.8328 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J14 mock treatment -0.316 -0.27061 -0.4004 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.0402 0.0745 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J15 mock treatment -0.143 -0.097614 -0.1444 -0.667 -0.5749 -0.8252 -0.4 -0.36355 -0.7249 -0.9784 -0.8831 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J16 mock treatment 0.316 0.36139 0.5347 -0.5 -0.4079 -0.5855 0.0 0.036445 0.0727 0.0126 0.0158 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J17 mock treatment 0.0 0.045386 0.0672 -0.375 -0.2829 -0.4061 -0.154 -0.11755 -0.2344 -0.331 -0.6988 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J18 mock treatment 0.087 0.13239 0.1959 -0.25 -0.1579 -0.2267 -0.143 -0.10655 -0.2125 -0.1404 -0.3824 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J19 mock treatment 0.0 0.045386 0.0672 -0.529 -0.4369 -0.6271 -0.214 -0.17755 -0.354 -0.5277 -0.7296 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J20 mock treatment -0.148 -0.10261 -0.1518 -0.706 -0.6139 -0.8812 -0.294 -0.25755 -0.5135 -0.8929 -0.8659 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J21 mock treatment -0.048 -0.0026137 -0.0039 -0.6 -0.5079 -0.7291 -0.125 -0.088555 -0.1766 -0.5251 -0.7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J22 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J23 mock treatment 0.136 0.18139 0.2684 0.053 0.1451 0.2083 -0.125 -0.088555 -0.1766 0.1733 0.4525 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 J24 mock treatment -0.233 -0.18761 -0.2776 -0.391 -0.2989 -0.4291 -0.105 -0.068555 -0.1367 -0.4869 -0.9204 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K01 compound treatment -0.138 -0.092614 -0.137 0.263 0.3551 0.5097 0.765 0.80145 1.598 1.1378 0.6761 DHPC8.2_000090 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K02 mock treatment -0.091 -0.045614 -0.0675 0.1 0.1921 0.2758 0.125 0.16145 0.3219 0.3061 0.7132 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K03 compound treatment 0.286 0.33139 0.4903 -0.062 0.030104 0.0432 0.2 0.23645 0.4714 0.5802 0.8513 DHPC8.2_000091 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K04 mock treatment -0.174 -0.12861 -0.1903 0.0 0.092104 0.1322 0.143 0.17945 0.3578 0.173 0.4059 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K05 compound treatment -0.381 -0.33561 -0.4966 -0.176 -0.083896 -0.1204 0.071 0.10745 0.2142 -0.2325 -0.4197 DHPC8.2_000092 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K06 mock treatment 0.261 0.30639 0.4533 -0.187 -0.094896 -0.1362 -0.214 -0.17755 -0.354 -0.0213 -0.0361 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K07 mock treatment -0.143 -0.097614 -0.1444 -0.021 0.071104 0.1021 -0.125 -0.088555 -0.1766 -0.1264 -0.5058 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K08 mock treatment 0.0 0.045386 0.0672 -0.312 -0.2199 -0.3157 -0.333 -0.29655 -0.5913 -0.4849 -0.7198 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K09 compound treatment -0.167 -0.12161 -0.1799 -0.062 0.030104 0.0432 0.063 0.099445 0.1983 0.0355 0.1311 DHPC8.2_000093 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K10 mock treatment -0.182 -0.13661 -0.2021 -0.111 -0.018896 -0.0271 -0.111 -0.074555 -0.1487 -0.2182 -0.8645 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K11 compound treatment 0.417 0.46239 0.6841 0.0 0.092104 0.1322 0.294 0.33045 0.6589 0.8517 0.8882 DHPC8.2_000094 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K12 mock treatment -0.067 -0.021614 -0.032 0.167 0.2591 0.3719 0.167 0.20345 0.4056 0.4305 0.7809 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K13 compound treatment -0.154 -0.10861 -0.1607 -0.222 -0.1299 -0.1865 0.176 0.21245 0.4236 0.0441 0.0901 DHPC8.2_000095 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K14 mock treatment -0.095 -0.049614 -0.0734 -0.579 -0.4869 -0.6989 -0.312 -0.27555 -0.5494 -0.7631 -0.8555 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K15 mock treatment -0.714 -0.66861 -0.9892 -0.235 -0.1429 -0.2051 -0.056 -0.019555 -0.039 -0.7121 -0.7043 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K16 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.2 -0.16355 -0.3261 -0.0732 -0.2043 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K17 compound treatment 0.083 0.12839 0.19 -0.065 0.027104 0.0389 -0.067 -0.030555 -0.0609 0.097 0.4771 DHPC8.2_000096 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K18 mock treatment 0.0 0.045386 0.0672 -0.25 -0.1579 -0.2267 0.071 0.10745 0.2142 0.0316 0.0991 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K19 compound treatment 0.429 0.47439 0.7019 0.453 0.5451 0.7825 0.0 0.036445 0.0727 0.8989 0.8532 DHPC8.2_000097 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K20 mock treatment -0.238 -0.19261 -0.285 -0.75 -0.6579 -0.9444 -0.6 -0.56355 -1.1237 -1.3585 -0.9086 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K21 compound treatment -0.136 -0.090614 -0.1341 -0.437 -0.3449 -0.4951 -0.133 -0.096555 -0.1925 -0.4744 -0.8659 DHPC8.2_000098 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K22 mock treatment -0.261 -0.21561 -0.319 -0.059 0.033104 0.0475 -0.333 -0.29655 -0.5913 -0.4981 -0.7396 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K23 mock treatment -0.25 -0.20461 -0.3027 -0.5 -0.4079 -0.5855 -0.059 -0.022555 -0.045 -0.5388 -0.8155 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 K24 mock treatment -0.345 -0.29961 -0.4433 -0.389 -0.2969 -0.4262 -0.222 -0.18555 -0.37 -0.7156 -0.9971 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L01 mock treatment -0.636 -0.59061 -0.8738 0.222 0.3141 0.4509 -0.053 -0.016555 -0.033 -0.2633 -0.2676 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L02 mock treatment 0.12 0.16539 0.2447 -0.118 -0.025896 -0.0372 0.067 0.10345 0.2063 0.2389 0.7415 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L03 mock treatment 0.083 0.12839 0.19 0.063 0.1551 0.2226 0.294 0.33045 0.6589 0.6186 0.8581 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L04 mock treatment -0.036 0.0093863 0.0139 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.0549 0.3858 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L05 mock treatment -0.257 -0.21161 -0.3131 4.1 4.1921 2.4687 0.059 0.095445 0.1903 1.3544 0.5427 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L06 mock treatment 0.192 0.23739 0.3512 -0.556 -0.4639 -0.6659 -0.294 -0.25755 -0.5135 -0.4782 -0.5247 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L07 mock treatment -0.208 -0.16261 -0.2406 -0.182 -0.089896 -0.129 -0.105 -0.068555 -0.1367 -0.2923 -0.9574 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L08 mock treatment -0.107 -0.061614 -0.0912 -0.208 -0.1159 -0.1664 -0.25 -0.21355 -0.4258 -0.3945 -0.8463 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L09 mock treatment 0.0 0.045386 0.0672 -0.19 -0.097896 -0.1405 0.0 0.036445 0.0727 -4.0E-4 -0.0024 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L10 mock treatment 0.314 0.35939 0.5317 -0.5 -0.4079 -0.5855 0.053 0.089445 0.1783 0.0719 0.0887 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L11 mock treatment -0.029 0.016386 0.0242 0.087 0.1791 0.2571 0.053 0.089445 0.1783 0.2654 0.8457 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L12 mock treatment 0.0 0.045386 0.0672 -0.458 -0.3659 -0.5252 0.316 0.35245 0.7027 0.1413 0.1605 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L13 mock treatment 0.045 0.090386 0.1337 -0.389 -0.2969 -0.4262 -0.105 -0.068555 -0.1367 -0.2478 -0.5304 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L14 mock treatment 0.333 0.37839 0.5598 0.059 0.1511 0.2169 -0.125 -0.088555 -0.1766 0.3465 0.5537 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L15 mock treatment 0.16 0.20539 0.3039 0.059 0.1511 0.2169 0.25 0.28645 0.5711 0.6304 0.9239 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L16 mock treatment -0.276 -0.23061 -0.3412 -0.167 -0.074896 -0.1075 0.0 0.036445 0.0727 -0.2171 -0.5947 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L17 mock treatment -0.069 -0.023614 -0.0349 0.2 0.2921 0.4193 -0.176 -0.13955 -0.2783 0.0613 0.1214 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L18 mock treatment 0.138 0.18339 0.2713 -1.056 -0.9639 -1.3836 -0.471 -0.43455 -0.8665 -1.1424 -0.6903 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L19 mock treatment -0.111 -0.065614 -0.0971 -0.429 -0.3369 -0.4836 -0.15 -0.11355 -0.2264 -0.466 -0.8586 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L20 mock treatment -0.108 -0.062614 -0.0926 -0.524 -0.4319 -0.62 -0.316 -0.27955 -0.5574 -0.7332 -0.8741 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L21 mock treatment -0.5 -0.45461 -0.6726 -0.273 -0.1809 -0.2597 0.091 0.12745 0.2541 -0.3915 -0.5122 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L22 mock treatment 0.108 0.15339 0.2269 0.174 0.2661 0.382 -0.1 -0.063555 -0.1267 0.2784 0.6026 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L23 mock treatment 0.417 0.46239 0.6841 -0.4 -0.3079 -0.442 -0.1 -0.063555 -0.1267 0.0666 0.0809 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 L24 mock treatment 0.0 0.045386 0.0672 -0.52 -0.4279 -0.6142 -0.05 -0.013555 -0.027 -0.3315 -0.5359 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M01 compound treatment 0.05 0.095386 0.1411 0.105 0.1971 0.2829 0.391 0.42745 0.8523 0.7369 0.8106 DHPC8.2_000099 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M02 mock treatment -0.208 -0.16261 -0.2406 -0.1 -0.0078959 -0.0113 -0.118 -0.081555 -0.1626 -0.2393 -0.8235 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M03 compound treatment 0.211 0.25639 0.3793 -0.235 -0.1429 -0.2051 -0.067 -0.030555 -0.0609 0.0654 0.1502 DHPC8.2_000100 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M04 mock treatment 0.15 0.19539 0.2891 -0.4 -0.3079 -0.442 -0.385 -0.34855 -0.695 -0.4895 -0.5608 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M05 compound treatment 0.75 0.79539 1.1768 0.438 0.5301 0.7609 0.067 0.10345 0.2063 1.2378 0.8739 DHPC8.2_000101 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M06 mock treatment 0.05 0.095386 0.1411 -0.312 -0.2199 -0.3157 -0.2 -0.16355 -0.3261 -0.289 -0.6081 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M07 compound treatment 0.1 0.14539 0.2151 -0.059 0.033104 0.0475 -0.133 -0.096555 -0.1925 0.0405 0.1383 DHPC8.2_000102 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M08 mock treatment -0.045 3.8632E-4 6.0E-4 0.125 0.2171 0.3116 0.071 0.10745 0.2142 0.3039 0.8037 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M09 mock treatment -0.105 -0.059614 -0.0882 0.063 0.1551 0.2226 0.071 0.10745 0.2142 0.2013 0.6265 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M10 mock treatment 0.048 0.093386 0.1382 -0.278 -0.1859 -0.2668 -0.214 -0.17755 -0.354 -0.2787 -0.6002 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M11 compound treatment 0.476 0.52139 0.7714 0.316 0.4081 0.5858 0.25 0.28645 0.5711 1.1133 0.9901 DHPC8.2_000103 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M12 mock treatment 0.08 0.12539 0.1855 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2254 0.9426 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M13 mock treatment -0.667 -0.62161 -0.9197 -0.778 -0.6859 -0.9846 -0.684 -0.64755 -1.2912 -1.8449 -0.9886 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M14 mock treatment -0.19 -0.14461 -0.214 -0.278 -0.1859 -0.2668 0.0 0.036445 0.0727 -0.2356 -0.6739 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M15 compound treatment 0.895 0.94039 1.3914 0.5 0.5921 0.8499 0.0 0.036445 0.0727 1.336 0.8186 DHPC8.2_000104 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M16 mock treatment -0.579 -0.53361 -0.7895 -0.667 -0.5749 -0.8252 -0.385 -0.34855 -0.695 -1.3335 -0.9975 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M17 compound treatment 0.381 0.42639 0.6309 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.7914 0.9642 DHPC8.2_000105 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M18 mock treatment -0.095 -0.049614 -0.0734 -0.412 -0.3199 -0.4592 -0.133 -0.096555 -0.1925 -0.4187 -0.8318 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M19 compound treatment -0.3 -0.25461 -0.3767 -0.2 -0.1079 -0.1549 -0.133 -0.096555 -0.1925 -0.4181 -0.928 DHPC8.2_000106 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M20 mock treatment -0.19 -0.14461 -0.214 -0.625 -0.5329 -0.7649 -0.2 -0.16355 -0.3261 -0.7535 -0.8775 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M21 compound treatment 0.333 0.37839 0.5598 -0.062 0.030104 0.0432 0.077 0.11345 0.2262 0.4788 0.7909 DHPC8.2_000107 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M22 mock treatment -0.095 -0.049614 -0.0734 -0.889 -0.7969 -1.1439 -0.6 -0.56355 -1.1237 -1.3516 -0.842 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M23 compound treatment -0.526 -0.48061 -0.7111 -0.611 -0.5189 -0.7449 -0.437 -0.40055 -0.7987 -1.3017 -0.9989 DHPC8.2_000108 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 M24 mock treatment 0.038 0.083386 0.1234 0.053 0.1451 0.2083 0.059 0.095445 0.1903 0.3014 0.9787 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N01 mock treatment 0.05 0.095386 0.1411 -0.824 -0.7319 -1.0506 -0.353 -0.31655 -0.6312 -0.8895 -0.721 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N02 mock treatment -0.526 -0.48061 -0.7111 -0.056 0.036104 0.0518 0.067 0.10345 0.2063 -0.2615 -0.3524 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N03 mock treatment -0.048 -0.0026137 -0.0039 -0.167 -0.074896 -0.1075 -0.133 -0.096555 -0.1925 -0.1755 -0.7956 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N04 mock treatment -0.059 -0.013614 -0.0201 -0.533 -0.4409 -0.6329 -0.154 -0.11755 -0.2344 -0.5124 -0.7588 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N05 mock treatment -0.048 -0.0026137 -0.0039 -0.562 -0.4699 -0.6745 -0.286 -0.24955 -0.4976 -0.6789 -0.81 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N06 mock treatment 0.087 0.13239 0.1959 -0.706 -0.6139 -0.8812 -0.214 -0.17755 -0.354 -0.6001 -0.6189 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N07 mock treatment 0.143 0.18839 0.2787 -0.316 -0.2239 -0.3214 0.0 0.036445 0.0727 0.0173 0.0401 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N08 mock treatment -0.282 -0.23661 -0.3501 -0.333 -0.2409 -0.3458 -0.176 -0.13955 -0.2783 -0.5624 -0.9949 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N09 mock treatment 0.048 0.093386 0.1382 -0.333 -0.2409 -0.3458 -0.5 -0.46355 -0.9243 -0.6535 -0.6558 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N10 mock treatment 0.0 0.045386 0.0672 0.222 0.3141 0.4509 0.063 0.099445 0.1983 0.4136 0.8319 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N11 mock treatment -0.318 -0.27261 -0.4033 0.105 0.1971 0.2829 -0.125 -0.088555 -0.1766 -0.1715 -0.3276 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N12 mock treatment -0.29 -0.24461 -0.3619 0.0 0.092104 0.1322 0.105 0.14145 0.282 0.0302 0.0633 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N13 mock treatment -0.217 -0.17161 -0.2539 -0.824 -0.7319 -1.0506 -0.588 -0.55155 -1.0997 -1.3881 -0.9002 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N14 mock treatment -0.167 -0.12161 -0.1799 -0.176 -0.083896 -0.1204 -0.312 -0.27555 -0.5494 -0.4906 -0.8308 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N15 mock treatment -0.091 -0.045614 -0.0675 -0.471 -0.3789 -0.5439 -0.467 -0.43055 -0.8585 -0.8486 -0.8332 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N16 mock treatment 0.278 0.32339 0.4785 -0.8 -0.7079 -1.0162 -0.231 -0.19455 -0.3879 -0.5344 -0.4497 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N17 mock treatment -0.048 -0.0026137 -0.0039 -0.5 -0.4079 -0.5855 -0.214 -0.17755 -0.354 -0.5447 -0.796 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N18 mock treatment -0.609 -0.56361 -0.8339 -0.706 -0.6139 -0.8812 -0.5 -0.46355 -0.9243 -1.5239 -0.9991 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N19 mock treatment -0.241 -0.19561 -0.2894 -0.545 -0.4529 -0.6501 -0.333 -0.29655 -0.5913 -0.8838 -0.9553 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N20 mock treatment -0.343 -0.29761 -0.4403 -0.647 -0.5549 -0.7965 -0.353 -0.31655 -0.6312 -1.0785 -0.9738 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N21 mock treatment -0.227 -0.18161 -0.2687 -0.667 -0.5749 -0.8252 -0.625 -0.58855 -1.1735 -1.3091 -0.8969 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N22 mock treatment 0.05 0.095386 0.1411 -0.556 -0.4639 -0.6659 -0.8 -0.76355 -1.5225 -1.182 -0.7087 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N23 mock treatment 0.19 0.23539 0.3483 -0.421 -0.3289 -0.4721 -0.125 -0.088555 -0.1766 -0.1734 -0.2831 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 N24 mock treatment -0.103 -0.057614 -0.0852 -0.19 -0.097896 -0.1405 0.111 0.14745 0.294 0.0394 0.1169 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O01 compound treatment 0.444 0.48939 0.7241 -0.333 -0.2409 -0.3458 -0.412 -0.37555 -0.7488 -0.2139 -0.1949 DHPC8.2_000109 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O02 mock treatment 0.045 0.090386 0.1337 -0.158 -0.065896 -0.0946 -0.125 -0.088555 -0.1766 -0.0793 -0.3294 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O03 compound treatment 1.12 1.1654 1.6305 0.882 0.9741 1.3983 0.042 0.078445 0.1564 1.839 0.8539 DHPC8.2_000110 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O04 mock treatment -0.36 -0.31461 -0.4655 0.118 0.2101 0.3016 0.0 0.036445 0.0727 -0.0527 -0.0942 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O05 compound treatment 1.958 2.0034 2.0399 0.548 0.6401 0.9188 0.733 0.76945 1.5342 2.594 0.9562 DHPC8.2_000111 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O06 mock treatment 0.174 0.21939 0.3246 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3057 0.854 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O07 compound treatment 1.318 1.3634 1.7514 0.72 0.8121 1.1657 0.2 0.23645 0.4714 1.9564 0.9074 DHPC8.2_000112 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O08 mock treatment -0.091 -0.045614 -0.0675 -0.062 0.030104 0.0432 -0.267 -0.23055 -0.4597 -0.2794 -0.5988 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O09 compound treatment 0.591 0.63639 0.9416 0.438 0.5301 0.7609 0.438 0.47445 0.946 1.5291 0.9953 DHPC8.2_000113 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O10 mock treatment 0.129 0.17439 0.258 0.105 0.1971 0.2829 0.167 0.20345 0.4056 0.5465 0.9797 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O11 mock treatment -0.208 -0.16261 -0.2406 -0.444 -0.3519 -0.5051 0.176 0.21245 0.4236 -0.186 -0.265 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O12 mock treatment -0.207 -0.16161 -0.2391 0.0 0.092104 0.1322 0.059 0.095445 0.1903 0.0482 0.1446 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O13 compound treatment -0.296 -0.25061 -0.3708 -0.308 -0.2159 -0.3099 -0.056 -0.019555 -0.039 -0.4155 -0.857 DHPC8.2_000114 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O14 mock treatment -0.565 -0.51961 -0.7688 -0.35 -0.2579 -0.3702 -0.312 -0.27555 -0.5494 -0.9748 -0.9605 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O15 compound treatment 0.375 0.42039 0.622 0.176 0.2681 0.3849 0.2 0.23645 0.4714 0.8535 0.9808 DHPC8.2_000115 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O16 mock treatment -0.16 -0.11461 -0.1696 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 -0.0832 -0.437 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O17 compound treatment -0.091 -0.045614 -0.0675 -0.062 0.030104 0.0432 0.071 0.10745 0.2142 0.1097 0.4795 DHPC8.2_000116 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O18 mock treatment -0.304 -0.25861 -0.3826 -0.5 -0.4079 -0.5855 -0.143 -0.10655 -0.2125 -0.6816 -0.9324 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O19 compound treatment 0.652 0.69739 1.0318 0.286 0.3781 0.5428 0.188 0.22445 0.4475 1.1675 0.9349 DHPC8.2_000117 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O20 mock treatment -0.455 -0.40961 -0.606 -0.765 -0.6729 -0.9659 -0.562 -0.52555 -1.0479 -1.5126 -0.9767 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O21 compound treatment 0.043 0.088386 0.1308 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 0.1424 0.9145 DHPC8.2_000118 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O22 mock treatment -0.258 -0.21261 -0.3146 -0.875 -0.7829 -1.1238 0.0 0.036445 0.0727 -0.7885 -0.6744 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O23 compound treatment 0.0 0.045386 0.0672 -0.333 -0.2409 -0.3458 0.294 0.33045 0.6589 0.2195 0.2938 DHPC8.2_000119 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 O24 mock treatment -0.267 -0.22161 -0.3279 -0.762 -0.6699 -0.9616 -0.611 -0.57455 -1.1456 -1.4059 -0.9182 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P01 mock treatment -0.261 -0.21561 -0.319 -0.143 -0.050896 -0.0731 -0.176 -0.13955 -0.2783 -0.387 -0.9009 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P02 mock treatment 0.63 0.67539 0.9993 -0.235 -0.1429 -0.2051 -0.187 -0.15055 -0.3002 0.2852 0.2682 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P03 mock treatment 0.538 0.58339 0.8632 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.7144 0.7789 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P04 mock treatment -0.143 -0.097614 -0.1444 -0.059 0.033104 0.0475 0.059 0.095445 0.1903 0.0539 0.2214 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P05 mock treatment -0.148 -0.10261 -0.1518 -0.176 -0.083896 -0.1204 3.813 3.8494 3.3268 1.7636 0.5292 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P06 mock treatment -0.036 0.0093863 0.0139 -0.722 -0.6299 -0.9042 -0.471 -0.43455 -0.8665 -1.0143 -0.8099 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P07 mock treatment 0.071 0.11639 0.1722 -0.524 -0.4319 -0.62 -0.45 -0.41355 -0.8246 -0.7346 -0.7023 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P08 mock treatment 0.067 0.11239 0.1663 -0.381 -0.2889 -0.4147 -0.143 -0.10655 -0.2125 -0.2661 -0.5378 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P09 mock treatment 0.694 0.73939 1.094 0.074 0.1661 0.2384 -0.043 -0.0065547 -0.0131 0.7617 0.6803 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P10 mock treatment -0.029 0.016386 0.0242 -0.167 -0.074896 -0.1075 0.053 0.089445 0.1783 0.0549 0.2618 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P11 mock treatment -0.03 0.015386 0.0228 -0.067 0.025104 0.036 -0.25 -0.21355 -0.4258 -0.2119 -0.4951 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P12 mock treatment -0.35 -0.30461 -0.4507 -0.25 -0.1579 -0.2267 0.143 0.17945 0.3578 -0.1845 -0.2983 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P13 mock treatment -0.333 -0.28761 -0.4255 -0.391 -0.2989 -0.4291 -0.263 -0.22655 -0.4517 -0.7542 -0.9996 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P14 mock treatment 0.44 0.48539 0.7182 -0.062 0.030104 0.0432 0.125 0.16145 0.3219 0.6254 0.7935 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P15 mock treatment 0.192 0.23739 0.3512 -0.444 -0.3519 -0.5051 0.0 0.036445 0.0727 -0.0469 -0.0757 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P16 mock treatment 0.192 0.23739 0.3512 -0.333 -0.2409 -0.3458 -0.25 -0.21355 -0.4258 -0.2427 -0.3726 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P17 mock treatment -0.111 -0.065614 -0.0971 -0.222 -0.1299 -0.1865 -0.125 -0.088555 -0.1766 -0.2656 -0.9676 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P18 mock treatment -0.089 -0.043614 -0.0645 -0.85 -0.7579 -1.0879 -0.316 -0.27955 -0.5574 -0.9872 -0.8065 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P19 mock treatment -0.034 0.011386 0.0168 -0.273 -0.1809 -0.2597 -0.238 -0.20155 -0.4019 -0.3722 -0.7775 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P20 mock treatment 0.067 0.11239 0.1663 -0.545 -0.4529 -0.6501 -0.087 -0.050555 -0.1008 -0.3375 -0.4974 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P21 mock treatment -0.429 -0.38361 -0.5676 -0.84 -0.7479 -1.0736 -0.636 -0.59955 -1.1955 -1.6377 -0.9611 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P22 mock treatment 0.167 0.21239 0.3142 0.24 0.3321 0.4767 0.3 0.33645 0.6708 0.844 0.958 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P23 mock treatment -0.206 -0.16061 -0.2376 -1.125 -1.0329 -1.4827 -0.692 -0.65555 -1.3071 -1.7479 -0.878 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2412 P24 mock treatment -0.324 -0.27861 -0.4122 -0.385 -0.2929 -0.4204 -0.227 -0.19055 -0.3799 -0.7001 -0.9991 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A01 compound treatment -0.647 -0.60161 -0.8901 -0.5 -0.4079 -0.5855 -0.222 -0.18555 -0.37 -1.0656 -0.9448 3635123 CMLD5_000001 COC(=O)c1nnc(C(=O)N(C)Cc2ccccc2)c3[nH]c4ccccc4c13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A02 compound treatment -0.684 -0.63861 -0.9449 -0.722 -0.6299 -0.9042 -0.333 -0.29655 -0.5913 -1.4089 -0.9817 3635124 CMLD5_000002 COCC1=Cc2cc3OCOc3cc2C(C(C(=O)OC)C(=O)OC)N1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A03 compound treatment -0.158 -0.11261 -0.1666 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0221 0.0983 3635125 CMLD5_000003 COC(=O)[C@@H](O)CC[C@@H](C)Cc1c(OC)c(OC)c(C)c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A04 compound treatment -0.368 -0.32261 -0.4773 -0.187 -0.094896 -0.1362 0.0 0.036445 0.0727 -0.3123 -0.6225 3635127 CMLD5_000004 COC[C@H]1OC=C[C@@H](OC)[C@@H]1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A05 compound treatment -0.1 -0.054614 -0.0808 -0.062 0.030104 0.0432 0.133 0.16945 0.3379 0.1734 0.4952 3635129 CMLD5_000005 COC(=O)c1ccccc1C[C@@]2(C=C[C@H](C)[C@H](N2C(=O)C(F)(F)F)c3ccccc3)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A06 compound treatment -0.75 -0.70461 -1.0425 -0.562 -0.4699 -0.6745 -0.133 -0.096555 -0.1925 -1.1025 -0.8774 3635131 CMLD5_000006 COC(=O)/C(=C(/C)\NCc1ccccc1)/[C@@H](NC(=O)OCC=C)c2ccc3OCOc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A07 compound treatment 0.316 0.36139 0.5347 -0.261 -0.1689 -0.2424 0.067 0.10345 0.2063 0.2878 0.4625 3635133 CMLD5_000007 COC(=O)c1nnc(SC)nc1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A08 compound treatment -0.238 -0.19261 -0.285 -0.118 -0.025896 -0.0372 0.067 0.10345 0.2063 -0.0669 -0.1891 3635134 CMLD5_000008 OP1(=O)Oc2c(cc3ccccc3c2-c4c(O1)c(cc5ccccc45)c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A09 compound treatment 0.238 0.28339 0.4193 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3604 0.8087 3635135 CMLD5_000009 CC(=O)O[C@@H]1C(=C(Br)C(=O)[C@@H]2O[C@@]21C)CO[Si](C)(C)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A10 compound treatment -0.55 -0.50461 -0.7466 -0.526 -0.4339 -0.6228 -0.4 -0.36355 -0.7249 -1.2092 -0.997 3635137 CMLD5_000010 C[C@H](O)CON1C(=O)c2ccccc2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A11 compound treatment 0.333 0.37839 0.5598 0.412 0.5041 0.7236 0.5 0.53645 1.0696 1.3586 0.9652 3011273 CMLD5_000011 C=CC(=O)N1C(=O)c2ccccc2S1(=O)=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A12 compound treatment -0.923 -0.87761 -1.2985 -0.5 -0.4079 -0.5855 -0.706 -0.66955 -1.335 -1.8585 -0.952 3556134 CMLD5_000012 COCOc1ccc(OC)cc1C(=O)/C=C/c2ccc(OC)c(Br)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A13 mock treatment 0.222 0.26739 0.3956 -0.4 -0.3079 -0.442 -0.562 -0.52555 -1.0479 -0.6318 -0.5247 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A14 mock treatment 0.0 0.045386 0.0672 -0.263 -0.1709 -0.2453 -0.2 -0.16355 -0.3261 -0.2911 -0.704 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A15 compound treatment -0.316 -0.27061 -0.4004 -0.235 -0.1429 -0.2051 0.0 0.036445 0.0727 -0.3076 -0.6751 3635138 CMLD5_000013 COC(=O)N[C@@H](c1ccccc1)[C@](CC=C)(C(=O)C)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A16 compound treatment 0.211 0.25639 0.3793 0.0 0.092104 0.1322 0.143 0.17945 0.3578 0.5019 0.933 3635140 CMLD5_000014 C[C@@H](O)C#C[Si](C)(C)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A17 compound treatment -0.105 -0.059614 -0.0882 -0.187 -0.094896 -0.1362 0.143 0.17945 0.3578 0.077 0.196 3635142 CMLD5_000015 COc1ccc(cc1)C(C)(O)CC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A18 compound treatment 0.143 0.18839 0.2787 0.125 0.2171 0.3116 0.067 0.10345 0.2063 0.4599 0.9865 3635143 CMLD5_000016 COC(=O)N[C@@H](/C=C/c1ccccc1)/C(=C(\C)/NCc2ccccc2)/C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A19 compound treatment 0.7 0.74539 1.1028 0.227 0.3191 0.4581 0.214 0.25045 0.4994 1.1895 0.919 3635145 CMLD5_000017 CCOC(=O)C(CC=C)Nc1ccc(OC)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A20 compound treatment -0.261 -0.21561 -0.319 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 -0.1919 -0.5847 3635146 CMLD5_000018 COC(=O)N[C@H](C[N+](=O)[O-])C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A21 compound treatment -0.111 -0.065614 -0.0971 -0.312 -0.2199 -0.3157 -0.154 -0.11755 -0.2344 -0.3736 -0.9226 3635148 CMLD5_000019 OC(CC=C)(C#Cc1ccccc1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A22 compound treatment -0.368 -0.32261 -0.4773 -0.263 -0.1709 -0.2453 -0.333 -0.29655 -0.5913 -0.7586 -0.95 3635149 CMLD5_000020 O=C(/C=C/c1ccc2OCOc2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A23 compound treatment 0.316 0.36139 0.5347 0.235 0.3271 0.4695 0.125 0.16145 0.3219 0.7656 0.9803 3635150 CMLD5_000021 Cc1ccc(/C=C/C2=C[C@]3(C)C[C@]2(C)[C@@H](CC3=O)c4ccc(C)cc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 A24 compound treatment -0.5 -0.45461 -0.6726 -0.2 -0.1079 -0.1549 -0.333 -0.29655 -0.5913 -0.8191 -0.9013 3635152 CMLD5_000022 COC(=O)C1(CC2=CC[C@@H]3[C@H]([C@@H]2Cc4ccccc4[C@@H]1C[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B01 compound treatment -0.6 -0.55461 -0.8206 -0.294 -0.2019 -0.2898 -0.125 -0.088555 -0.1766 -0.743 -0.8368 3635154 CMLD5_000023 COC(=O)c1nnc(C(=O)NCc2ccccc2)c3[nH]c4ccccc4c13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B02 compound treatment -0.158 -0.11261 -0.1666 -0.625 -0.5329 -0.7649 -0.25 -0.21355 -0.4258 -0.7837 -0.8794 3635155 CMLD5_000024 COC(=O)N1[C@H]2CC[C@@]3(C)C=C(C)O[C@]1(C)C3c4ccccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B03 compound treatment -0.619 -0.57361 -0.8487 -0.529 -0.4369 -0.6271 -0.333 -0.29655 -0.5913 -1.1935 -0.9866 3635157 CMLD5_000025 C[C@H]1CC[C@@H]2N(C[C@@H](COCC=C)OC2=O)[C@@H]1c3ccc(Br)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B04 compound treatment -0.412 -0.36661 -0.5424 0.063 0.1551 0.2226 0.231 0.26745 0.5333 0.1233 0.1555 3635158 CMLD5_000026 CC(C)OC(=O)[C@@H]1CC[C@H](C)[C@@H](CCC[C@@H]2CC=C[C@H](COS(=O)(=O)c3c(C)cc(C)cc3C)O2)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B05 compound treatment -0.19 -0.14461 -0.214 0.063 0.1551 0.2226 0.071 0.10745 0.2142 0.1287 0.3424 3635160 CMLD5_000027 COC(=O)C(=C)C[C@]1(C[C@]2(CC=C(C)C)C(=C(C(=O)CC(C)C)C(=O)C(CC=C(C)C)(C1)C2=O)O)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B06 compound treatment -0.045 3.8632E-4 6.0E-4 -0.625 -0.5329 -0.7649 -0.286 -0.24955 -0.4976 -0.7286 -0.7984 3635162 CMLD5_000028 COC(=O)/C(=C(/C)\NCc1ccccc1)/[C@@H](NC(=O)OCC=C)c2cccc(OC)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B07 compound treatment -0.417 -0.37161 -0.5498 -0.238 -0.1459 -0.2094 -0.067 -0.030555 -0.0609 -0.4735 -0.8005 3635164 CMLD5_000029 CC(=O)C([C@H](NC(=O)OCC=C)c1ccco1)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B08 compound treatment -0.667 -0.62161 -0.9197 -0.273 -0.1809 -0.2597 -0.062 -0.025555 -0.051 -0.7103 -0.7422 3635166 CMLD5_000030 COC(=O)C(=Cc1cc(Br)c(OC)c(Br)c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B09 compound treatment -0.091 -0.045614 -0.0675 -0.556 -0.4639 -0.6659 -0.25 -0.21355 -0.4258 -0.6693 -0.8437 3635167 CMLD5_000031 OCC1=C(Br)C2(OCCCO2)C=CC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B10 compound treatment -0.7 -0.65461 -0.9685 -0.353 -0.2609 -0.3745 -0.667 -0.63055 -1.2573 -1.5013 -0.9207 3635168 CMLD5_000032 C[C@@H]1C[C@@](C)(C=C1c2ccc3OCOc3c2)C(=O)c4ccc5OCOc5c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B11 compound treatment -0.619 -0.57361 -0.8487 -0.368 -0.2759 -0.396 -0.6 -0.56355 -1.1237 -1.3674 -0.9348 3635170 CMLD5_000033 COCOc1cc(OC)ccc1C(=O)/C=C/c2cccc(c2)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B12 compound treatment -0.607 -0.56161 -0.8309 -0.095 -0.0028959 -0.0042 -0.211 -0.17455 -0.348 -0.6831 -0.7582 3635172 CMLD5_000034 COCOc1ccc(OC)cc1C(=O)[C@@H]2O[C@H]2c3ccc(OC)c(Br)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B13 mock treatment 0.1 0.14539 0.2151 -0.789 -0.6969 -1.0004 -0.588 -0.55155 -1.0997 -1.0883 -0.7245 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B14 mock treatment 0.15 0.19539 0.2891 0.188 0.2801 0.4021 0.0 0.036445 0.0727 0.441 0.8811 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B15 compound treatment -0.341 -0.29561 -0.4374 -0.441 -0.3489 -0.5008 -0.4 -0.36355 -0.7249 -0.9602 -0.9761 3635174 CMLD5_000035 COC(=O)NC(C(=C)C(=O)OC)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B16 compound treatment 0.222 0.26739 0.3956 -0.437 -0.3449 -0.4951 -0.077 -0.040555 -0.0809 -0.1041 -0.163 3635175 CMLD5_000036 CC(O)(CC=C)c1ccsc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B17 compound treatment -0.429 -0.38361 -0.5676 -0.118 -0.025896 -0.0372 0.143 0.17945 0.3578 -0.1426 -0.2122 3635176 CMLD5_000037 FC(F)(F)c1cc(NC(=S)Nc2ccc3cc4ccccc4cc3c2)cc(c1)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B18 compound treatment -0.524 -0.47861 -0.7081 -0.312 -0.2199 -0.3157 -0.176 -0.13955 -0.2783 -0.7517 -0.9126 3635177 CMLD5_000038 C[C@H](C=C)[C@](C)(O)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B19 compound treatment -0.435 -0.38961 -0.5765 0.15 0.2421 0.3475 0.0 0.036445 0.0727 -0.0902 -0.1333 3635179 CMLD5_000039 C[C@@H]1C[C@@](C)(C=C1c2ccco2)C(=O)c3ccco3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B20 compound treatment -0.25 -0.20461 -0.3027 -0.412 -0.3199 -0.4592 -0.133 -0.096555 -0.1925 -0.5511 -0.9456 3635181 CMLD5_000040 COC(=O)NC(c1ccccc1)C2(C(=O)OC)C(=O)Cc3ccccc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B21 compound treatment -0.261 -0.21561 -0.319 -0.421 -0.3289 -0.4721 -0.375 -0.33855 -0.675 -0.8465 -0.9583 3635182 CMLD5_000041 COC(=O)N[C@@H](CCc1ccccc1)/C(=C(\C)/NCc2ccccc2)/C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B22 compound treatment -0.429 -0.38361 -0.5676 0.176 0.2681 0.3849 -0.062 -0.025555 -0.051 -0.1349 -0.1962 3635184 CMLD5_000042 O=C(NCc1ccccc1)/C=C/c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B23 compound treatment 0.474 0.51939 0.7685 0.105 0.1971 0.2829 0.25 0.28645 0.5711 0.9368 0.9383 3556292 CMLD5_000043 CC(=C)C(O)/C=C/c1ccc(Br)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 B24 compound treatment -0.1 -0.054614 -0.0808 -0.286 -0.1939 -0.2783 -0.25 -0.21355 -0.4258 -0.4532 -0.8798 3635186 CMLD5_000044 COCC(=C)C1=CCC([C@@H](C[N+](=O)[O-])c2ccccc12)(C(=O)OC)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C01 compound treatment -0.538 -0.49261 -0.7288 -0.4 -0.3079 -0.442 -0.222 -0.18555 -0.37 -0.8896 -0.9573 3635188 CMLD5_000045 O=C(NCC1CCCCC1)c2nnc(C(=O)NCC3CCCCC3)c4c5ccccc5[nH]c24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C02 compound treatment -0.13 -0.084614 -0.1252 0.116 0.2081 0.2987 -0.333 -0.29655 -0.5913 -0.2412 -0.3578 3635189 CMLD5_000046 COC(=O)CC1N(C(=O)OC)C(=Cc2ccccc12)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C03 compound treatment -0.8 -0.75461 -1.1165 -0.812 -0.7199 -1.0334 -0.571 -0.53455 -1.0658 -1.8566 -0.9995 3635190 CMLD5_000047 COC(=O)[C@H]1O[C@H]([C@H](C)[C@H]2O[C@]21C)c3cc(OC)c(C)c(OC)c3OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C04 compound treatment -1.1 -1.0546 -1.5604 -0.875 -0.7829 -1.1238 -0.429 -0.39255 -0.7827 -2.0016 -0.9641 3635192 CMLD5_000048 CC(C)OC(=O)[C@@H]1CC[C@H](C)[C@@H](CCCC=O)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C05 compound treatment -0.381 -0.33561 -0.4966 -0.095 -0.0028959 -0.0042 0.133 0.16945 0.3379 -0.094 -0.1566 3635194 CMLD5_000049 COC1=C(C(=O)c2ccccc2)C(=O)[C@]3(CC=C(C)C)C(=O)C1(CC=C(C)C)C[C@H](CCCC(F)(F)F)C3(C)C.COC1=C(C(=O)c2ccccc2)C(=O)C3(CC=C(C)C)C[C@H](C(=O)OCC(F)(F)F)C(C)(C)[C@@]1(CC=C(C)C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C06 compound treatment -0.273 -0.22761 -0.3368 0.063 0.1551 0.2226 0.0 0.036445 0.0727 -0.0239 -0.0583 2102645 CMLD5_000050 CSc1nnc(SC)nn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C07 compound treatment -0.435 -0.38961 -0.5765 -0.727 -0.6349 -0.9114 -0.125 -0.088555 -0.1766 -0.9609 -0.8794 3635196 CMLD5_000051 COC(=O)C/C=C/[C@@H](C)[C@H](NC(=O)OCC(Cl)(Cl)Cl)c1ccc2ccccc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C08 compound treatment 0.273 0.31839 0.4711 0.0 0.092104 0.1322 0.188 0.22445 0.4475 0.6067 0.915 3635198 CMLD5_000052 CC1(C)O[C@@H]2[C@@H](O1)C(OP(=O)(O)OC2(c3ccccc3)c4ccccc4)(c5ccccc5)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C09 compound treatment 0.042 0.087386 0.1293 0.438 0.5301 0.7609 0.438 0.47445 0.946 1.0601 0.8683 3635200 CMLD5_000053 COC(=O)c1nnc(C(=O)NCc2ccccc2)c3[nH]c4ccc(OC)cc4c13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C10 compound treatment -0.324 -0.27861 -0.4122 0.045 0.1371 0.1968 0.105 0.14145 0.282 0.0385 0.0716 3635201 CMLD5_000054 CC(=C)C(=O)c1ccc(F)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C11 mock treatment -0.13 -0.084614 -0.1252 0.222 0.3141 0.4509 0.235 0.27145 0.5412 0.5005 0.6996 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C12 mock treatment 0.037 0.082386 0.1219 0.0 0.092104 0.1322 0.053 0.089445 0.1783 0.2497 0.9858 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C13 compound treatment 0.25 0.29539 0.437 -0.174 -0.081896 -0.1176 0.471 0.50745 1.0118 0.7686 0.6934 1060776 CMLD5_000055 COC(=O)C=P(c1ccccc1)(c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C14 compound treatment -0.826 -0.78061 -1.155 -0.289 -0.1969 -0.2826 -0.2 -0.16355 -0.3261 -1.0183 -0.8259 3635202 CMLD5_000056 COC(=O)C(C(NC(=O)OCC=C)c1ccc(F)c(F)c1)C(=O)CCl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C15 mock treatment 0.0 0.045386 0.0672 0.067 0.1591 0.2284 0.067 0.10345 0.2063 0.2897 0.9198 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C16 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.2388 0.9165 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C17 compound treatment -0.136 -0.090614 -0.1341 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.118 0.4226 3635203 CMLD5_000057 FC(F)(F)c1cc(NC(=S)NC2(CC3CC4CC(C3)C2)C4)cc(c1)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C18 compound treatment -0.478 -0.43261 -0.6401 -0.312 -0.2199 -0.3157 -0.133 -0.096555 -0.1925 -0.6629 -0.8969 3635204 CMLD5_000058 COCC(=O)C([C@H](CCc1ccccc1)NC(=O)OC)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C19 compound treatment -1.565 -1.5196 -2.2483 -0.955 -0.8629 -1.2386 -0.5 -0.46355 -0.9243 -2.5469 -0.9335 3635206 CMLD5_000059 CCOP(=O)(CC(=O)C(=C)C)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C20 compound treatment -0.609 -0.56361 -0.8339 -0.437 -0.3449 -0.4951 -0.187 -0.15055 -0.3002 -0.9406 -0.9265 3635207 CMLD5_000060 COC(=O)C1(C)C=C(Nc2ccc(OC)cc2)C(=O)N1c3ccc(OC)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C21 compound treatment -0.739 -0.69361 -1.0262 -0.333 -0.2409 -0.3458 -0.187 -0.15055 -0.3002 -0.9655 -0.8591 3635208 CMLD5_000061 OC(C1=CCCC1=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C22 compound treatment -0.194 -0.14861 -0.2199 -0.542 -0.4499 -0.6458 -0.316 -0.27955 -0.5574 -0.8216 -0.9326 3635209 CMLD5_000062 Nc1ccccc1C(=O)/C=C/c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C23 compound treatment -0.391 -0.34561 -0.5114 -0.5 -0.4079 -0.5855 -0.176 -0.13955 -0.2783 -0.7939 -0.9616 3635211 CMLD5_000063 C[Si](C)(C/C=C/CC[C@H](O)C1=CCCCC1=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 C24 compound treatment -0.24 -0.19461 -0.2879 -0.15 -0.057896 -0.0831 0.105 0.14145 0.282 -0.0514 -0.1249 3635213 CMLD5_000064 COCC1=C2[C@H](CC3([C@@H](CNC3=O)c4ccccc24)C(=O)OC)n5n(C1)c(=O)n(c6ccccc6)c5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D01 compound treatment -0.889 -0.84361 -1.2482 -0.45 -0.3579 -0.5137 -0.278 -0.24155 -0.4816 -1.2953 -0.9038 3635215 CMLD5_000065 COC(=O)C1(CC2=CC(CC2=O)Cc3ccccc3[C@@H]1C[N+](=O)[O-])C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D02 compound treatment 0.087 0.13239 0.1959 0.118 0.2101 0.3016 0.188 0.22445 0.4475 0.5456 0.9503 3635217 CMLD5_000066 COC(=O)N1C(c2ccccc2C=C1c3ccccc3)C4(CCCC4=O)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D03 compound treatment 0.577 0.62239 0.9209 -0.235 -0.1429 -0.2051 0.0 0.036445 0.0727 0.4552 0.4811 3635218 CMLD5_000067 COC[C@H]1O[C@H]([C@H](OC)[C@@H](OC)[C@@H]1OC)c2c(OC)cc(OC)cc2OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D04 compound treatment -0.75 -0.70461 -1.0425 -0.056 0.036104 0.0518 0.063 0.099445 0.1983 -0.4575 -0.4306 3635220 CMLD5_000068 CC(C)OC(=O)[C@@H]1CC[C@H](C)[C@@H](CCC[C@@H]2C[C@@H](O)C[C@H](CC#N)O2)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D05 compound treatment 0.0 0.045386 0.0672 0.056 0.1481 0.2126 0.059 0.095445 0.1903 0.2714 0.9258 3635222 CMLD5_000069 COC(=O)[C@H]1CC2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(=C2OC)C(=O)c3ccccc3)C1(C)C.COC1=C(C(=O)c2ccccc2)C(=O)C3(CC=C(C)C)C[C@H](C(=O)O)C(C)(C)[C@@]1(CC=C(C)C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D06 compound treatment -0.585 -0.53961 -0.7984 -0.28 -0.1879 -0.2697 -0.12 -0.083555 -0.1666 -0.7129 -0.8298 3635224 CMLD5_000070 CC(=O)C([C@H](NC(=O)OCC=C)c1ccccc1)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D07 compound treatment 0.0 0.045386 0.0672 0.091 0.1831 0.2628 0.238 0.27445 0.5472 0.5065 0.8292 3635226 CMLD5_000071 Cc1ccc(cc1)S(=O)(=O)N(c2ccccc2)S(=O)(=O)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D08 compound treatment -0.1 -0.054614 -0.0808 -0.217 -0.1249 -0.1793 0.167 0.20345 0.4056 0.084 0.1864 3635227 CMLD5_000072 OP1(=O)Oc2c(c(cc3ccccc23)c4ccccc4)-c5c(cc6ccccc6c5O1)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D09 compound treatment -0.315 -0.26961 -0.3989 -0.231 -0.1389 -0.1994 -0.24 -0.20355 -0.4059 -0.5797 -0.9614 3635228 CMLD5_000073 COC(=O)C12CC3=CC(CC3=O)Cc4ccccc4[C@@H]2CNC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D10 compound treatment -0.667 -0.62161 -0.9197 -0.68 -0.5879 -0.8439 -0.19 -0.15355 -0.3062 -1.195 -0.9298 3635230 CMLD5_000074 CC(=C)C(=O)/C=C/c1ccc(Br)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D11 mock treatment -0.132 -0.086614 -0.1281 -0.033 0.059104 0.0848 -0.034 0.0024453 0.0049 -0.0222 -0.1443 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D12 mock treatment -0.114 -0.068614 -0.1015 0.308 0.4001 0.5743 0.217 0.25345 0.5053 0.5647 0.7318 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D13 compound treatment -1.115 -1.0696 -1.5826 -0.667 -0.5749 -0.8252 -0.437 -0.40055 -0.7987 -1.8512 -0.9468 3635232 CMLD5_000075 C/C=C(\C)/[C@H](O)C[Si](C)(C)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D14 compound treatment -0.625 -0.57961 -0.8576 -0.444 -0.3519 -0.5051 -0.353 -0.31655 -0.6312 -1.1512 -0.9768 3635234 CMLD5_000076 COc1ccc(cc1)C(O)C2=CCCC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D15 mock treatment -0.148 -0.10261 -0.1518 -0.118 -0.025896 -0.0372 -0.111 -0.074555 -0.1487 -0.1949 -0.9037 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D16 mock treatment 0.235 0.28039 0.4148 -0.25 -0.1579 -0.2267 -0.214 -0.17755 -0.354 -0.0957 -0.1621 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D17 compound treatment 0.324 0.36939 0.5465 0.556 0.6481 0.9303 0.294 0.33045 0.6589 1.2331 0.9753 3635235 CMLD5_000077 FC(F)(F)c1cc(NC(=S)NC(c2ccccc2)c3ccccc3)cc(c1)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D18 compound treatment -0.871 -0.82561 -1.2215 -0.522 -0.4299 -0.6171 -0.286 -0.24955 -0.4976 -1.3488 -0.9263 3635236 CMLD5_000078 CCOC(=O)C(C)(O)CC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D19 compound treatment 0.613 0.65839 0.9741 0.545 0.6371 0.9145 0.227 0.26345 0.5253 1.3937 0.9707 3635237 CMLD5_000079 CCOC(=O)C(=C)C(=O)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D20 compound treatment -0.487 -0.44161 -0.6534 -0.417 -0.3249 -0.4664 -0.042 -0.0055547 -0.0111 -0.6529 -0.8132 3555865 CMLD5_000080 COC(=O)N[C@H](C(C(=O)C)C(=O)OC)c1cccc(C)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D21 compound treatment -0.182 -0.13661 -0.2021 -0.583 -0.4909 -0.7047 0.077 0.11345 0.2262 -0.3929 -0.5122 3635238 CMLD5_000081 CC(=O)C(=C)C(O)c1ccc2ccccc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D22 compound treatment -1.886 -1.8406 -2.7233 -1.0 -0.9079 -1.3032 -0.667 -0.63055 -1.2573 -3.0506 -0.9328 3635239 CMLD5_000082 COCOc1ccccc1C(=O)/C=C/c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D23 compound treatment -1.0 -0.95461 -1.4124 -0.839 -0.7469 -1.0721 -0.32 -0.28355 -0.5654 -1.7609 -0.9461 3635241 CMLD5_000083 CC(=C)C(=O)/C=C/c1ccc(cc1)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 D24 compound treatment 0.043 0.088386 0.1308 0.357 0.4491 0.6447 0.259 0.29545 0.5891 0.7878 0.8922 3635243 CMLD5_000084 COC(=O)C1(CC#CC)[C@@H](CNC1=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E01 mock treatment -0.389 -0.34361 -0.5084 -1.0 -0.9079 -1.3032 -0.882 -0.84555 -1.686 -2.0193 -0.9218 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E02 mock treatment -0.3 -0.25461 -0.3767 -0.278 -0.1859 -0.2668 -0.067 -0.030555 -0.0609 -0.4067 -0.8735 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E03 compound treatment -0.158 -0.11261 -0.1666 0.118 0.2101 0.3016 0.143 0.17945 0.3578 0.2845 0.5728 3635245 CMLD5_000085 COC(=O)[C@H]1O[C@H]([C@H](C)[C@@H]2O[C@@]21C)c3cc(OC)c(C)c(OC)c3OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E04 compound treatment -0.684 -0.63861 -0.9449 -0.375 -0.2829 -0.4061 -0.333 -0.29655 -0.5913 -1.1214 -0.9453 3635246 CMLD5_000086 CO[C@@H](CCOCc1ccccc1)C[C@H]2O[C@@H](C=C[C@@H]2C)C(=O)OC(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E05 compound treatment 0.15 0.19539 0.2891 0.188 0.2801 0.4021 0.143 0.17945 0.3578 0.6056 0.9913 3635248 CMLD5_000087 COCOc1cccc2c(OCOC)c3C4=C(CCCC4)/C(=N\NS(=O)(=O)c5ccc(C)cc5)/c3c(OCOC)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E06 compound treatment -0.421 -0.37561 -0.5557 -0.5 -0.4079 -0.5855 -0.533 -0.49655 -0.9901 -1.2305 -0.9633 3635250 CMLD5_000088 COC(=O)/C(=C(/C)\NCc1ccccc1)/[C@@H](NC(=O)OCC=C)c2cccc(c2)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E07 compound treatment 0.273 0.31839 0.4711 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3903 0.789 3635252 CMLD5_000089 CC(=O)C([C@@H](NC(=O)OCC=C)c1cccs1)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E08 compound treatment 0.045 0.090386 0.1337 0.333 0.4251 0.6102 -0.067 -0.030555 -0.0609 0.3943 0.6283 3635254 CMLD5_000090 OP1(=O)Oc2c(c(cc3ccc4ccccc4c23)c5ccccc5)-c6c(cc7ccc8ccccc8c7c6O1)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E09 mock treatment 0.211 0.25639 0.3793 -0.05 0.042104 0.0604 0.067 0.10345 0.2063 0.373 0.8555 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E10 mock treatment 0.05 0.095386 0.1411 0.105 0.1971 0.2829 0.125 0.16145 0.3219 0.4307 0.9545 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E11 compound treatment -0.158 -0.11261 -0.1666 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.166 0.4302 3635255 CMLD5_000091 OC(C1CCCC1=O)c2ccc3ccccc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E12 compound treatment -0.731 -0.68561 -1.0144 -0.15 -0.057896 -0.0831 -0.222 -0.18555 -0.37 -0.8473 -0.7824 3635256 CMLD5_000092 CC(=CCn1cnc2NCN/C(=N\OCc3ccccc3)/c21)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E13 compound treatment -0.053 -0.0076137 -0.0113 0.222 0.3141 0.4509 0.118 0.15445 0.3079 0.4316 0.7903 3635258 CMLD5_000093 C/C=C(\C)/C(=O)C[Si](C)(C)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E14 compound treatment 0.474 0.51939 0.7685 0.765 0.8571 1.2303 0.333 0.36945 0.7366 1.5793 0.9707 3635260 CMLD5_000094 CC(=O)C(=C)C(O)c1ccco1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E15 compound treatment -1.211 -1.1656 -1.7246 -0.687 -0.5949 -0.8539 -0.467 -0.43055 -0.8585 -1.9844 -0.9417 3635261 CMLD5_000095 COC(=O)[C@](CC=C)([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E16 compound treatment 0.05 0.095386 0.1411 0.118 0.2101 0.3016 0.143 0.17945 0.3578 0.4622 0.9456 3635263 CMLD5_000096 CC(O)(CC=C)c1cccc(c1)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E17 mock treatment 0.143 0.18839 0.2787 0.0 0.092104 0.1322 0.111 0.14745 0.294 0.407 0.9551 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E18 mock treatment 0.45 0.49539 0.733 0.118 0.2101 0.3016 0.133 0.16945 0.3379 0.7924 0.9197 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E19 compound treatment 0.034 0.079386 0.1175 -0.13 -0.037896 -0.0544 -0.2 -0.16355 -0.3261 -0.1519 -0.4329 3635264 CMLD5_000097 CC(=C)C(=O)C1CCCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E20 compound treatment -0.333 -0.28761 -0.4255 -0.421 -0.3289 -0.4721 0.0 0.036445 0.0727 -0.4763 -0.7445 3635265 CMLD5_000098 COC(=O)N[C@H]([C@@H](C)[N+](=O)[O-])c1cccc(C)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E21 compound treatment 0.25 0.29539 0.437 0.105 0.1971 0.2829 0.4 0.43645 0.8702 0.9181 0.9054 3635267 CMLD5_000099 C[C@]1(C[C@]2(C)[C@@H](CC1=O)c3ccc(F)cc3)C=C2/C=C/c4ccc(F)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E22 compound treatment -0.409 -0.36361 -0.538 -0.55 -0.4579 -0.6573 -0.375 -0.33855 -0.675 -1.0798 -0.9953 3635268 CMLD5_000100 COC(=O)NC(CCc1ccccc1)C(C(=O)C)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E23 compound treatment 0.632 0.67739 1.0022 0.684 0.7761 1.1141 0.188 0.22445 0.4475 1.4802 0.9465 3635269 CMLD5_000101 CC1(CC2(C)[C@H](CCc3ccco3)CC1=O)C=C2/C=C/CCc4ccco4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 E24 compound treatment -0.115 -0.069614 -0.103 0.05 0.1421 0.204 0.0 0.036445 0.0727 0.1003 0.4181 3635271 CMLD5_000102 COCC1=C2[C@H](CC([C@@H](C[N+](=O)[O-])c3ccccc23)(C(=O)OC)C(=O)OC)n4n(C1)c(=O)n(c5ccccc5)c4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F01 mock treatment 0.316 0.36139 0.5347 -0.722 -0.6299 -0.9042 -0.353 -0.31655 -0.6312 -0.5777 -0.4714 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F02 mock treatment -0.2 -0.15461 -0.2288 0.765 0.8571 1.2303 0.067 0.10345 0.2063 0.6973 0.5498 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F03 compound treatment -0.892 -0.84661 -1.2526 -0.92 -0.8279 -1.1884 -0.737 -0.70055 -1.3968 -2.2158 -0.9977 3635273 CMLD5_000103 C/C=C/C(=O)C[C@H]1CC[C@@H](C)[C@@H](CCO)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F04 compound treatment -0.789 -0.74361 -1.1002 -0.187 -0.094896 -0.1362 -0.077 -0.040555 -0.0809 -0.7605 -0.6842 3635275 CMLD5_000104 CC(C)OC(=O)[C@@H]1CC[C@H](C)[C@@H](CCC[C@@H]2CC=C[C@H](CC#N)O2)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F05 compound treatment -0.238 -0.19261 -0.285 0.063 0.1551 0.2226 0.071 0.10745 0.2142 0.0877 0.2086 3635277 CMLD5_000105 COCOc1cccc2c(OCOC)c3C4=C(CCCC4)/C(=N\NS(=O)(=O)C)/c3c(OCOC)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F06 compound treatment -0.19 -0.14461 -0.214 -0.187 -0.094896 -0.1362 0.077 0.11345 0.2262 -0.0716 -0.2106 3635279 CMLD5_000106 COC(=O)/C(=C(/C)\NCc1ccccc1)/[C@@H](NC(=O)OCC=C)c2ccc(C)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F07 compound treatment -0.714 -0.66861 -0.9892 0.095 0.1871 0.2686 -0.2 -0.16355 -0.3261 -0.6044 -0.5618 3635281 CMLD5_000107 COC(=O)C/C=C/[C@@H](C)[C@H](NC(=O)OCC(Cl)(Cl)Cl)c1cccc(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F08 compound treatment -0.85 -0.80461 -1.1905 -0.437 -0.3449 -0.4951 -0.2 -0.16355 -0.3261 -1.1614 -0.8733 3635283 CMLD5_000108 CCOC(=O)C1=NO[C@]2(C1)C=C(Br)C(=O)[C@H]3O[C@H]32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F09 mock treatment 0.0 0.045386 0.0672 -0.421 -0.3289 -0.4721 -0.133 -0.096555 -0.1925 -0.345 -0.6708 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F10 mock treatment -0.048 -0.0026137 -0.0039 1.222 1.3141 1.7054 -0.125 -0.088555 -0.1766 0.8804 0.5135 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F11 compound treatment -1.1 -1.0546 -1.5604 -1.105 -1.0129 -1.454 -0.812 -0.77555 -1.5464 -2.6331 -0.9995 3011535 CMLD5_000109 COCOc1cc(OC)ccc1C(=O)/C=C/c2ccc3OCOc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F12 compound treatment -0.5 -0.45461 -0.6726 -0.238 -0.1459 -0.2094 -0.65 -0.61355 -1.2234 -1.2156 -0.8611 3635285 CMLD5_000110 O=C([C@@H]1O[C@H]1c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F13 compound treatment -0.3 -0.25461 -0.3767 0.278 0.3701 0.5313 0.0 0.036445 0.0727 0.1312 0.2002 3635286 CMLD5_000111 Cc1cc(C)cc(c1)c2cc3CCCCc3c(c2O)c4c(O)c(cc5CCCCc45)c6cc(C)cc(C)c6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F14 compound treatment 0.1 0.14539 0.2151 0.346 0.4381 0.6289 0.133 0.16945 0.3379 0.6823 0.9152 3635287 CMLD5_000112 CC(=O)C(=C)C(O)c1ccc(cc1)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F15 compound treatment -0.194 -0.14861 -0.2199 -0.226 -0.1339 -0.1922 -0.37 -0.33355 -0.6651 -0.6219 -0.8562 3635288 CMLD5_000113 COC(=O)NC(c1c[nH]c2ccc(OC)cc12)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F16 compound treatment 0.053 0.098386 0.1456 -0.125 -0.032896 -0.0472 0.077 0.11345 0.2262 0.1874 0.6861 3635289 CMLD5_000114 CC(O)(CC=C)c1cccs1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F17 mock treatment -0.3 -0.25461 -0.3767 0.125 0.2171 0.3116 -0.077 -0.040555 -0.0809 -0.0843 -0.17 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F18 mock treatment 0.048 0.093386 0.1382 -0.125 -0.032896 -0.0472 0.154 0.19045 0.3797 0.2717 0.668 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F19 compound treatment 2.773 2.8184 2.2773 1.348 1.4401 1.7729 1.667 1.7034 2.5797 3.8278 0.9889 3635290 CMLD5_000115 [O-][N+](=O)C[C@@H](NC(=O)OCC=C)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F20 compound treatment 0.273 0.31839 0.4711 0.188 0.2801 0.4021 0.133 0.16945 0.3379 0.6992 0.991 3635292 CMLD5_000116 CCC1CN2CCC1CC2[C@@H](NC(=S)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4cccc5ccc(OC)cc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F21 compound treatment -0.19 -0.14461 -0.214 -0.158 -0.065896 -0.0946 0.067 0.10345 0.2063 -0.0591 -0.1894 3635294 CMLD5_000117 COc1ccc(/C=C/C2=C[C@]3(C)C[C@]2(C)[C@@H](CC3=O)c4ccc(OC)cc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F22 compound treatment -0.174 -0.12861 -0.1903 -0.105 -0.012896 -0.0185 0.188 0.22445 0.4475 0.1378 0.2832 1003402 CMLD5_000118 OC(CC=C)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F23 compound treatment 0.45 0.49539 0.733 0.053 0.1451 0.2083 0.278 0.31445 0.627 0.9054 0.9176 3635295 CMLD5_000119 C[C@]1(C[C@]2(C)[C@@H](CC1=O)c3ccc(cc3)C(F)(F)F)C=C2/C=C/c4ccc(cc4)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 F24 compound treatment -0.187 -0.14161 -0.2095 0.15 0.2421 0.3475 0.15 0.18645 0.3718 0.2943 0.5348 3635296 CMLD5_000120 COC(=O)C1(CC2=CCC3C(C2Cc4ccccc4[C@@H]1C[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G01 compound treatment -0.565 -0.51961 -0.7688 -0.24 -0.1479 -0.2123 0.176 0.21245 0.4236 -0.3219 -0.3564 3635298 CMLD5_000121 CCCCCCCC1=CC2=C(Cl)C(=O)C(C)(OC(=O)C)C(=O)C2=CO1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G02 compound treatment -0.913 -0.86761 -1.2837 -0.25 -0.1579 -0.2267 -0.067 -0.030555 -0.0609 -0.9072 -0.6952 3635299 CMLD5_000122 CCCCCCCC1=Cc2ccc(F)cc2C(C(C(=O)OC)C(=O)OC)N1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G03 mock treatment -0.3 -0.25461 -0.3767 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 -0.1506 -0.39 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G04 mock treatment 0.095 0.14039 0.2077 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.2904 0.9277 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G05 compound treatment 0.348 0.39339 0.582 -0.038 0.054104 0.0777 -0.067 -0.030555 -0.0609 0.3457 0.5856 3635300 CMLD5_000123 CCOC(=O)N/N=C/c1ccccc1c2cc(OC)ccc2OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G06 compound treatment 0.682 0.72739 1.0762 0.25 0.3421 0.4911 0.0 0.036445 0.0727 0.9468 0.7989 3635302 CMLD5_000124 COC(=O)[C@@H]1C[C@]2([C@H]3N(Cc4ccccc4)c5ccccc52)C(=CC(=C3C(=O)OC)C(=O)OC)N1C(=O)NCc6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G07 compound treatment -0.545 -0.49961 -0.7392 -0.444 -0.3519 -0.5051 -0.187 -0.15055 -0.3002 -0.8917 -0.9443 3635304 CMLD5_000125 COC(=O)C/C=C/[C@@H](C)[C@H](NC(=O)OCC(Cl)(Cl)Cl)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G08 compound treatment 8.962 9.0074 2.8942 4.0 4.0921 2.4556 6.188 6.2244 3.6757 5.2109 0.9862 3635306 CMLD5_000126 C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4c(=O)c(cn1c24)C(=O)NCc5ccco5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G09 compound treatment -1.182 -1.1366 -1.6817 -1.176 -1.0839 -1.5559 -0.667 -0.63055 -1.2573 -2.5951 -0.993 3635308 CMLD5_000127 CC1(C)CCC(=CC1)O[Si](C)(c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G10 compound treatment -0.429 -0.38361 -0.5676 -0.048 0.044104 0.0633 -0.263 -0.22655 -0.4517 -0.5519 -0.758 3131447 CMLD5_000128 O=C(OCc1ccccc1)C(C2CCCC(=O)C2)C(=O)OCc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G11 compound treatment 0.04 0.085386 0.1263 -0.647 -0.5549 -0.7965 -0.187 -0.15055 -0.3002 -0.5603 -0.651 3635309 CMLD5_000129 CC1COc2ccccc2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G12 compound treatment -0.7 -0.65461 -0.9685 -0.45 -0.3579 -0.5137 -0.143 -0.10655 -0.2125 -0.9785 -0.8762 3635310 CMLD5_000130 CC1(C)C[C@@](C)(C=C1c2ccccc2)C(=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G13 compound treatment -0.136 -0.090614 -0.1341 0.655 0.7471 1.0724 0.438 0.47445 0.946 1.0879 0.7575 3635312 CMLD5_000131 Oc1ccc2CCCCc2c1c3c(O)c(Br)cc4CCCCc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G14 compound treatment -0.042 0.0033863 0.005 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 -0.0319 -0.1367 3635313 CMLD5_000132 CC(=O)C(=C)C(O)c1cccs1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G15 compound treatment -0.3 -0.25461 -0.3767 -0.133 -0.040896 -0.0587 0.071 0.10745 0.2142 -0.1277 -0.292 3635314 CMLD5_000133 COC(=O)C([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G16 compound treatment -1.364 -1.3186 -1.951 -0.765 -0.6729 -0.9659 -0.4 -0.36355 -0.7249 -2.1026 -0.9164 3635316 CMLD5_000134 CCC/C=C/C(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G17 compound treatment 0.174 0.21939 0.3246 -0.083 0.0091041 0.0131 -0.067 -0.030555 -0.0609 0.1598 0.4834 1026004 CMLD5_000135 COc1ccc2ccccc2c1c3c(OC)ccc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G18 compound treatment -0.409 -0.36361 -0.538 -0.133 -0.040896 -0.0587 -0.071 -0.034555 -0.0689 -0.3843 -0.7044 3635318 CMLD5_000136 COC(=O)N[C@@H](CCc1ccccc1)[C@@]2(CCCC2=O)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G19 mock treatment 0.292 0.33739 0.4992 -0.263 -0.1709 -0.2453 0.133 0.16945 0.3379 0.3416 0.525 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G20 mock treatment 0.444 0.48939 0.7241 0.412 0.5041 0.7236 0.375 0.41145 0.8204 1.3095 0.9982 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G21 compound treatment -0.346 -0.30061 -0.4448 -0.118 -0.025896 -0.0372 -0.095 -0.058555 -0.1168 -0.3457 -0.7492 3635320 CMLD5_000137 CC[C@]1(C[C@]2(CC)[C@@H](CC1=O)c3ccccc3)C=C2/C=C/c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G22 compound treatment -0.065 -0.019614 -0.029 -0.25 -0.1579 -0.2267 -0.526 -0.48955 -0.9761 -0.7112 -0.7094 3635321 CMLD5_000138 C[C@](O)(CC=C)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G23 compound treatment -1.038 -0.99261 -1.4686 -0.611 -0.5189 -0.7449 -0.059 -0.022555 -0.045 -1.3039 -0.7915 3635322 CMLD5_000139 CC(=C)C(O)/C=C/c1ccc(cc1)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 G24 compound treatment -0.161 -0.11561 -0.1711 0.0 0.092104 0.1322 0.13 0.16645 0.3319 0.1692 0.4271 3635324 CMLD5_000140 COC(=O)C1(C[C@H]2CON=C2[C@H]1c3ccccc3)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H01 compound treatment -0.115 -0.069614 -0.103 -0.059 0.033104 0.0475 0.063 0.099445 0.1983 0.0824 0.3609 3635326 CMLD5_000141 CCCCCCCc1cc2=C(Cl)C(=O)C(C)(OC(=O)C)C(=c2cn1)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H02 compound treatment 0.28 0.32539 0.4814 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.4451 0.8351 3635327 CMLD5_000142 COC(=O)N1C(CC(=O)C)c2ccccc2C=C1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H03 mock treatment 0.286 0.33139 0.4903 0.278 0.3701 0.5313 0.15 0.18645 0.3718 0.8044 0.9896 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H04 mock treatment 0.361 0.40639 0.6013 -0.591 -0.4989 -0.7161 0.074 0.11045 0.2202 0.0608 0.0633 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H05 compound treatment 0.361 0.40639 0.6013 0.263 0.3551 0.5097 0.059 0.095445 0.1903 0.7513 0.9265 3635328 CMLD5_000143 CO[C@H](Cc1ccccc1Br)[C@H](C)/C=C/CC(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H06 compound treatment -0.005 0.040386 0.0598 -0.053 0.039104 0.0561 -0.056 -0.019555 -0.039 0.0444 0.489 3635330 CMLD5_000144 CC(=O)C([C@@H](NC(=O)OCC=C)c1ccc(Br)cc1)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H07 compound treatment -0.267 -0.22161 -0.3279 0.391 0.4831 0.6935 0.136 0.17245 0.3438 0.4096 0.4872 3635332 CMLD5_000145 CC(=O)C([C@H](CCc1ccccc1)NC(=O)OCC=C)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H08 compound treatment -0.5 -0.45461 -0.6726 -0.522 -0.4299 -0.6171 -0.04 -0.0035547 -0.0071 -0.7487 -0.8202 3635334 CMLD5_000146 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCc4ccc5OCOc5c4)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H09 compound treatment -0.75 -0.70461 -1.0425 -0.125 -0.032896 -0.0472 -0.151 -0.11455 -0.2284 -0.761 -0.7124 3635335 CMLD5_000147 CC(C1CCCC(=O)C1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H10 compound treatment -0.058 -0.012614 -0.0187 0.071 0.1631 0.2341 0.13 0.16645 0.3319 0.316 0.7772 3011274 CMLD5_000148 CC(C)OC(=O)CC(NC(=O)OC(C)(C)C)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H11 compound treatment 0.816 0.86139 1.2745 1.0 1.0921 1.5677 0.565 0.60145 1.1992 2.3333 0.9931 3635336 CMLD5_000149 Oc1c(CN2CCOCC2)cc3CCCCc3c1c4c(O)c(CN5CCOCC5)cc6CCCCc46 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H12 compound treatment -0.66 -0.61461 -0.9094 0.2 0.2921 0.4193 0.24 0.27645 0.5512 0.0353 0.0309 3635337 CMLD5_000150 OC(C1=CCCC1=O)c2ccc(Cl)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H13 compound treatment -1.077 -1.0316 -1.5263 -0.667 -0.5749 -0.8252 -0.412 -0.37555 -0.7488 -1.79 -0.9472 3635208 CMLD5_000151 OC(C1=CCCC1=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H14 compound treatment -0.037 0.0083863 0.0124 -0.118 -0.025896 -0.0372 -0.375 -0.33855 -0.675 -0.404 -0.5975 3635338 CMLD5_000152 CC(=O)C(=C)C(O)c1ccc(Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H15 compound treatment -0.464 -0.41861 -0.6194 -0.474 -0.3819 -0.5482 -0.15 -0.11355 -0.2264 -0.8048 -0.9385 3635339 CMLD5_000153 C[C@@]1(CCC=C2[C@@H]1CCCC2=O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H16 compound treatment -0.657 -0.61161 -0.9049 -0.333 -0.2409 -0.3458 0.077 0.11345 0.2262 -0.5915 -0.5946 3635341 CMLD5_000154 CC(O)(CC=C)c1ccco1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H17 compound treatment -0.5 -0.45461 -0.6726 0.05 0.1421 0.204 0.294 0.33045 0.6589 0.1098 0.114 3635342 CMLD5_000155 CC(C)(C)OC(=O)N1CCC[C@H]1C(O)(c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H18 compound treatment -0.212 -0.16661 -0.2465 -0.444 -0.3519 -0.5051 -0.15 -0.11355 -0.2264 -0.5647 -0.9319 3635344 CMLD5_000156 COCC(=O)C(C(NC(=O)OCC=C)c1ccc(F)c(F)c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H19 mock treatment 0.414 0.45939 0.6797 0.091 0.1831 0.2628 0.048 0.084445 0.1684 0.6414 0.8575 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H20 mock treatment -0.079 -0.033614 -0.0497 -0.136 -0.043896 -0.063 0.12 0.15645 0.3119 0.115 0.357 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H21 compound treatment -1.079 -1.0336 -1.5293 -0.846 -0.7539 -1.0822 -0.255 -0.21855 -0.4358 -1.7593 -0.9147 3635322 CMLD5_000157 CC(=C)C(O)/C=C/c1ccc(cc1)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H22 compound treatment -0.106 -0.060614 -0.0897 0.103 0.1951 0.2801 -0.217 -0.18055 -0.36 -0.0979 -0.2107 3635345 CMLD5_000158 COC(=O)NC(C(C(=O)OC)C(=O)OC)c1ccc2OCOc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H23 compound treatment -1.608 -1.5626 -2.312 -1.212 -1.1199 -1.6076 -0.762 -0.72555 -1.4467 -3.0982 -0.9786 3635346 CMLD5_000159 Fc1cc(F)c(F)c(/C=C/NC=O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 H24 compound treatment -0.727 -0.68161 -1.0085 -0.581 -0.4889 -0.7018 -0.091 -0.054555 -0.1088 -1.0502 -0.8515 3635348 CMLD5_000160 COC(=O)C1(C[C@@H]2CON=C2[C@H]1c3ccccc3)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I01 compound treatment -0.278 -0.23261 -0.3442 -0.105 -0.012896 -0.0185 0.059 0.095445 0.1903 -0.0995 -0.2528 3635349 CMLD5_000161 CCCCCCCC1=CC2=C(Cl)C(=O)C(C)(OC(=O)C)C(=O)C2=CN1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I02 compound treatment -0.389 -0.34361 -0.5084 -0.235 -0.1429 -0.2051 -0.2 -0.16355 -0.3261 -0.6002 -0.941 3635350 CMLD5_000162 COC(=O)C(C1N(C(=O)OC)C(=Cc2ccccc12)C3CC3)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I03 compound treatment -0.222 -0.17661 -0.2613 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 -0.1362 -0.4946 3635351 CMLD5_000163 COC[C@@H](O)[C@@H](OC)[C@H](OC)[C@H](Cc1c(OC)cc(OC)cc1OC)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I04 compound treatment -0.368 -0.32261 -0.4773 -0.267 -0.1749 -0.2511 -0.133 -0.096555 -0.1925 -0.5317 -0.9285 3635353 CMLD5_000164 CC(C)OC(=O)[C@@H]1CC[C@H](C)[C@@H](CCC[C@@H]2C[C@H](C[C@H](CC#N)O2)OC(=O)[C@@H](OC(=O)C)c3ccccc3)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I05 mock treatment 0.105 0.15039 0.2225 -0.062 0.030104 0.0432 -0.176 -0.13955 -0.2783 -0.0072 -0.0202 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I06 mock treatment -0.105 -0.059614 -0.0882 -0.062 0.030104 0.0432 -0.071 -0.034555 -0.0689 -0.0658 -0.5481 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I07 compound treatment -0.6 -0.55461 -0.8206 -0.081 0.011104 0.0159 -0.357 -0.32055 -0.6392 -0.8336 -0.8013 3635243 CMLD5_000165 COC(=O)C1(CC#CC)[C@@H](CNC1=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I08 compound treatment -0.217 -0.17161 -0.2539 -0.125 -0.032896 -0.0472 0.071 0.10745 0.2142 -0.0502 -0.1495 3635355 CMLD5_000166 COC(=O)/C(=N/O)/Cc1cc(Br)c(OC)c(Br)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I09 compound treatment -0.348 -0.30261 -0.4477 -0.235 -0.1429 -0.2051 -0.133 -0.096555 -0.1925 -0.4881 -0.923 3635357 CMLD5_000167 CC(=C)C(=O)c1ccc2OCOc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I10 compound treatment -0.211 -0.16561 -0.245 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 -0.121 -0.4684 3010142 CMLD5_000168 CC(C)[C@H](O)C1=CCCCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I11 compound treatment 2.238 2.2834 2.1335 3.824 3.9161 2.4313 2.533 2.5694 2.9781 4.3549 0.9905 3635358 CMLD5_000169 CC(=O)CCOC1CCCCO1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I12 compound treatment -0.87 -0.82461 -1.2201 -0.368 -0.2759 -0.396 -0.25 -0.21355 -0.4258 -1.1789 -0.8722 3635359 CMLD5_000170 CCOC(=O)/C=C/CCC\C=C\C(=O)C(=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I13 compound treatment -0.111 -0.065614 -0.0971 -0.158 -0.065896 -0.0946 -0.176 -0.13955 -0.2783 -0.2713 -0.8766 3635361 CMLD5_000171 CC(=O)C(=C)C(O)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I14 compound treatment 0.579 0.62439 0.9238 0.235 0.3271 0.4695 0.0 0.036445 0.0727 0.8464 0.8148 3635362 CMLD5_000172 Fc1ccc(cc1F)C(NC(=O)OCC=C)S(=O)(=O)c2ccc(Cl)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I15 compound treatment 0.0 0.045386 0.0672 -0.118 -0.025896 -0.0372 -0.125 -0.088555 -0.1766 -0.0846 -0.4396 3635363 CMLD5_000173 CC(CCC#N)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I16 compound treatment 0.056 0.10139 0.15 0.063 0.1551 0.2226 0.067 0.10345 0.2063 0.3342 0.9873 3635141 CMLD5_000174 CC(O)C#C[Si](C)(C)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I17 compound treatment -0.105 -0.059614 -0.0882 0.188 0.2801 0.4021 0.222 0.25845 0.5153 0.4787 0.7259 3635364 CMLD5_000175 COC(=O)C(=C)Nc1ccc(OC)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I18 compound treatment -0.15 -0.10461 -0.1548 0.0 0.092104 0.1322 -0.071 -0.034555 -0.0689 -0.0528 -0.2457 3635365 CMLD5_000176 C[C@@H](C=C)[C@](C)(O)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I19 compound treatment -0.619 -0.57361 -0.8487 0.235 0.3271 0.4695 0.0 0.036445 0.0727 -0.1769 -0.1819 3635366 CMLD5_000177 Cc1nc2ccccc2oc1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I20 compound treatment 0.042 0.087386 0.1293 -0.062 0.030104 0.0432 -0.067 -0.030555 -0.0609 0.0644 0.4314 3635367 CMLD5_000178 COC(=O)NC(c1ccccc1)C2(C(=O)OCC=C)C(=O)Cc3ccccc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I21 mock treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.206 0.8639 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I22 mock treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.071 0.10745 0.2142 0.2877 0.9216 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I23 compound treatment 0.053 0.098386 0.1456 -0.118 -0.025896 -0.0372 -0.125 -0.088555 -0.1766 -0.0394 -0.1698 3635368 CMLD5_000179 COC(=O)C([C@@H](NC=O)c1ccccc1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 I24 compound treatment -1.136 -1.0906 -1.6136 -0.556 -0.4639 -0.6659 -0.312 -0.27555 -0.5494 -1.6333 -0.8925 3635370 CMLD5_000180 COC(=O)C1(CC(CO)C(=O)[C@H]1c2ccccc2)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J01 compound treatment 0.056 0.10139 0.15 0.688 0.7801 1.1198 0.375 0.41145 0.8204 1.2068 0.8643 3635372 CMLD5_000181 CCCCCCCC1=CC2=C(Cl)C(=O)C(C)(OC(=O)C)C(=O)C2=CN1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J02 compound treatment -0.579 -0.53361 -0.7895 -0.294 -0.2019 -0.2898 -0.2 -0.16355 -0.3261 -0.8114 -0.8996 3635373 CMLD5_000182 CCCCCCCC1=Cc2ccc(F)cc2C(C(C(=O)C)C(=O)OC)N1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J03 compound treatment -0.1 -0.054614 -0.0808 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 0.0203 0.1732 3635190 CMLD5_000183 COC(=O)[C@H]1O[C@H]([C@H](C)[C@H]2O[C@]21C)c3cc(OC)c(C)c(OC)c3OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J04 compound treatment -0.263 -0.21761 -0.322 -0.125 -0.032896 -0.0472 -0.143 -0.10655 -0.2125 -0.3358 -0.8641 3635374 CMLD5_000184 CC(C)OC(=O)[C@H]1O[C@H](CCCCOCc2ccccc2)[C@@H](C)[C@H]3O[C@H]31 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J05 mock treatment -0.048 -0.0026137 -0.0039 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 0.0647 0.7641 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J06 mock treatment 0.1 0.14539 0.2151 -0.353 -0.2609 -0.3745 -0.286 -0.24955 -0.4976 -0.3793 -0.5757 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J07 compound treatment -0.242 -0.19661 -0.2909 0.077 0.1691 0.2427 -0.059 -0.022555 -0.045 -0.0538 -0.1409 3635376 CMLD5_000185 COC(=O)C1(CC2=CC[C@H]3[C@@H]([C@@H]2Cc4ccccc4[C@@H]1C[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J08 compound treatment -0.476 -0.43061 -0.6371 -0.556 -0.4639 -0.6659 -0.133 -0.096555 -0.1925 -0.8634 -0.9171 3555609 CMLD5_000186 CC(C)(C)OC(=O)C1=NOC2(C1)C=CC(=O)C=C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J09 compound treatment -0.65 -0.60461 -0.8946 -0.444 -0.3519 -0.5051 -0.067 -0.030555 -0.0609 -0.8433 -0.8194 3635377 CMLD5_000187 C/C(=C\CO)/CCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J10 compound treatment -0.45 -0.40461 -0.5986 -0.278 -0.1859 -0.2668 -0.2 -0.16355 -0.3261 -0.688 -0.9398 3131710 CMLD5_000188 CCOC(=O)CC(C1CCCCC1=O)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J11 compound treatment -0.5 -0.45461 -0.6726 -0.278 -0.1859 -0.2668 -0.067 -0.030555 -0.0609 -0.5776 -0.7954 3635234 CMLD5_000189 COc1ccc(cc1)C(O)C2=CCCC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J12 compound treatment -0.038 0.0073863 0.0109 -0.368 -0.2759 -0.396 0.0 0.036445 0.0727 -0.1804 -0.4478 3635379 CMLD5_000190 COc1ccc2CCCCc2c1c3c(OC)c(Br)cc4CCCCc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J13 compound treatment -0.105 -0.059614 -0.0882 -0.059 0.033104 0.0475 -0.062 -0.025555 -0.051 -0.0529 -0.4707 3635344 CMLD5_000191 COCC(=O)C(C(NC(=O)OCC=C)c1ccc(F)c(F)c1)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J14 compound treatment 0.0 0.045386 0.0672 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 0.0112 0.0718 3635380 CMLD5_000192 COc1cccc(c1)C(O)C(=C)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J15 compound treatment -0.25 -0.20461 -0.3027 -0.353 -0.2609 -0.3745 -0.267 -0.23055 -0.4597 -0.6564 -0.986 3635381 CMLD5_000193 Cc1ccc(cc1)C(O)C2=CCCC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J16 compound treatment 0.211 0.25639 0.3793 -0.062 0.030104 0.0432 0.077 0.11345 0.2262 0.3746 0.844 2069487 CMLD5_000194 COc1ccc(/N=C/c2ccccc2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J17 compound treatment -0.364 -0.31861 -0.4714 -0.176 -0.083896 -0.1204 0.067 0.10345 0.2063 -0.2226 -0.4212 3635382 CMLD5_000195 O[C@H]([C@@H](O)C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J18 compound treatment 0.136 0.18139 0.2684 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 0.2218 0.7884 3635384 CMLD5_000196 CCOC(=O)C(CC=C)(Nc1ccc(OC)cc1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J19 compound treatment -0.308 -0.26261 -0.3886 -0.286 -0.1939 -0.2783 -0.062 -0.025555 -0.051 -0.4144 -0.8622 3635385 CMLD5_000197 COC(=O)N[C@H](C[N+](=O)[O-])/C=C/c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J20 compound treatment -0.316 -0.27061 -0.4004 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 -0.1593 -0.3883 3635387 CMLD5_000198 O=C1NC[C@@H](N1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J21 mock treatment -0.05 -0.0046137 -0.0068 -0.167 -0.074896 -0.1075 -0.067 -0.030555 -0.0609 -0.1012 -0.8176 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J22 mock treatment -0.1 -0.054614 -0.0808 -0.222 -0.1299 -0.1865 0.125 0.16145 0.3219 0.0315 0.0829 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J23 compound treatment 0.0 0.045386 0.0672 1.444 1.5361 1.8201 0.0 0.036445 0.0727 1.1316 0.6208 3635388 CMLD5_000199 COC(=O)C([C@@H](NC(=O)OCc1ccccc1)c2ccccc2)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 J24 compound treatment -0.731 -0.68561 -1.0144 -0.263 -0.1709 -0.2453 -0.222 -0.18555 -0.37 -0.9409 -0.8497 3635390 CMLD5_000200 COCC1=C2C(CC([C@@H](C[N+](=O)[O-])c3ccccc23)(C(=O)OC)C(=O)OC)C4C(C1)C(=O)N(C4=O)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K01 compound treatment 0.125 0.17039 0.2521 0.588 0.6801 0.9763 0.4 0.43645 0.8702 1.2116 0.9097 3635392 CMLD5_000201 COC(=O)C([C@@H]1O[C@]23COC=C[C@]3(C)[C@H]2c4ccccc14)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K02 compound treatment -0.75 -0.70461 -1.0425 -0.484 -0.3919 -0.5625 -0.25 -0.21355 -0.4258 -1.1725 -0.9315 3635394 CMLD5_000202 COC(=O)C(C1N(C(=O)OC)C(=Cc2ccccc12)/C=C/C)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K03 compound treatment -0.261 -0.21561 -0.319 -0.111 -0.018896 -0.0271 -0.2 -0.16355 -0.3261 -0.3881 -0.8493 3635396 CMLD5_000203 OC[C@@H](O)[C@@H](O)CCc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K04 compound treatment -0.143 -0.097614 -0.1444 -0.437 -0.3449 -0.4951 0.0 0.036445 0.0727 -0.3273 -0.6284 3635398 CMLD5_000204 CO[C@@H](CCO)C[C@H]1O[C@@H](CC[C@@H]1C)C(=O)OC(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K05 compound treatment -0.9 -0.85461 -1.2644 -0.6 -0.5079 -0.7291 -0.571 -0.53455 -1.0658 -1.7663 -0.9773 3635400 CMLD5_000205 CO[C@H]1[C@H](C)/C(=C/CCOC(=O)C\C=C\c2ccccc2)/c3ccc(F)cc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K06 compound treatment -0.381 -0.33561 -0.4966 -0.187 -0.094896 -0.1362 -0.071 -0.034555 -0.0689 -0.4051 -0.7798 3635402 CMLD5_000206 COC(=O)/C(=C(/C)\NCc1ccccc1)/[C@H](Cc2ccccc2)NC(=O)OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K07 mock treatment 0.087 0.13239 0.1959 -0.16 -0.067896 -0.0975 0.067 0.10345 0.2063 0.1759 0.585 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K08 mock treatment 3.727 3.7724 2.461 0.053 0.1451 0.2083 0.118 0.15445 0.3079 1.7189 0.6906 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K09 compound treatment -0.591 -0.54561 -0.8073 -0.053 0.039104 0.0561 -0.125 -0.088555 -0.1766 -0.5356 -0.6467 3635404 CMLD5_000207 O=C(Oc1ccccc1)[C@H]2O[C@@H]2c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K10 compound treatment -0.5 -0.45461 -0.6726 0.053 0.1451 0.2083 0.0 0.036445 0.0727 -0.2261 -0.3194 3635405 CMLD5_000208 CC(=C)C(=O)/C=C/C=C/c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K11 compound treatment -0.381 -0.33561 -0.4966 -0.158 -0.065896 -0.0946 -0.1 -0.063555 -0.1267 -0.4145 -0.7953 1069385 CMLD5_000209 Cc1ccc(cc1)S(=O)(=O)OCCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K12 compound treatment -0.786 -0.74061 -1.0958 -0.421 -0.3289 -0.4721 -0.105 -0.068555 -0.1367 -0.9841 -0.8195 3635407 CMLD5_000210 Brc1ccc2n(CC3CO3)c4ccc(Br)cc4c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K13 compound treatment -0.25 -0.20461 -0.3027 -0.389 -0.2969 -0.4262 -0.056 -0.019555 -0.039 -0.4434 -0.8457 3635408 CMLD5_000211 COC(=O)C(C(NC(=O)OCC=C)c1ccc(F)c(F)c1)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K14 compound treatment -0.789 -0.74361 -1.1002 -0.333 -0.2409 -0.3458 0.25 0.28645 0.5711 -0.5051 -0.3925 3635409 CMLD5_000212 CC(=O)C(=C)C(O)c1cccc(Br)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K15 mock treatment 10.5 10.545 2.9557 18.588 18.68 3.058 0.067 0.10345 0.2063 3.5911 0.8434 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K16 mock treatment 0.174 0.21939 0.3246 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.3546 0.8929 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K17 compound treatment 0.0 0.045386 0.0672 -0.2 -0.1079 -0.1549 -0.071 -0.034555 -0.0689 -0.0904 -0.496 3635410 CMLD5_000213 O[C@H]([C@@H](O)C(=O)OCC=C)C(=O)OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K18 compound treatment 0.238 0.28339 0.4193 -0.059 0.033104 0.0475 -0.125 -0.088555 -0.1766 0.1676 0.3663 3635412 CMLD5_000214 COC(=O)C(C(Cc1cc(F)cc(F)c1F)NC=O)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K19 compound treatment -0.208 -0.16261 -0.2406 -0.154 -0.061896 -0.0888 -0.133 -0.096555 -0.1925 -0.3014 -0.9397 3635413 CMLD5_000215 COC(=O)NC(C(=O)OC)(C(=O)OC)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K20 compound treatment -0.818 -0.77261 -1.1431 -0.312 -0.2199 -0.3157 -0.133 -0.096555 -0.1925 -0.9534 -0.7935 3635414 CMLD5_000216 COC(=O)/C(=N\c1ccc(OC)cc1)/CC(NC(=O)OCC=C)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K21 compound treatment 0.0 0.045386 0.0672 -0.471 -0.3789 -0.5439 -0.375 -0.33855 -0.675 -0.665 -0.7648 3635416 CMLD5_000217 COc1ccc(NC2=CC(N(C2=O)c3ccc(OC)cc3)c4ccccc4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K22 compound treatment -0.571 -0.52561 -0.7777 -0.25 -0.1579 -0.2267 -0.05 -0.013555 -0.027 -0.5955 -0.7347 3635417 CMLD5_000218 COC(=O)N[C@H](C(C(=O)C)C(=O)OC)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K23 mock treatment -0.167 -0.12161 -0.1799 -0.524 -0.4319 -0.62 0.15 0.18645 0.3718 -0.2472 -0.3318 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 K24 mock treatment 0.222 0.26739 0.3956 0.053 0.1451 0.2083 -0.111 -0.074555 -0.1487 0.2628 0.5579 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L01 compound treatment -0.727 -0.68161 -1.0085 -0.529 -0.4369 -0.6271 -0.25 -0.21355 -0.4258 -1.1902 -0.9434 3635419 CMLD5_000219 COC(=O)N1[C@H]2CC[C@@]3(C)CC(=O)C[C@]1(C)C3c4ccccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L02 compound treatment -0.455 -0.40961 -0.606 0.294 0.3861 0.5542 0.429 0.46545 0.9281 0.5059 0.4082 3635421 CMLD5_000220 COC(=O)C(C1N(C(=O)OC)C(=Cc2ccccc12)C)c3ccc(OC)c(OC)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L03 compound treatment 0.211 0.25639 0.3793 0.067 0.1591 0.2284 0.214 0.25045 0.4994 0.6392 0.9577 3635422 CMLD5_000221 COc1cc(OC)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L04 compound treatment -0.227 -0.18161 -0.2687 -0.133 -0.040896 -0.0587 -0.067 -0.030555 -0.0609 -0.2242 -0.7959 3635424 CMLD5_000222 CCCCCCCc1cc2ccccc2c(=O)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L05 compound treatment -0.273 -0.22761 -0.3368 0.032 0.1241 0.1781 0.0 0.036445 0.0727 -0.0496 -0.1279 3635425 CMLD5_000223 CO[C@@H]([C@H](C)/C=C/CC(=O)OC)c1c2OCOc2ccc1Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L06 compound treatment -0.095 -0.049614 -0.0734 -0.2 -0.1079 -0.1549 -0.071 -0.034555 -0.0689 -0.1716 -0.9288 3635427 CMLD5_000224 COC(=O)/C(=C(/C)\NCc1ccccc1)/[C@@H](NC(=O)OCC=C)c2ccc(Br)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L07 mock treatment 0.32 0.36539 0.5406 0.235 0.3271 0.4695 0.067 0.10345 0.2063 0.7023 0.9425 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L08 mock treatment -0.087 -0.041614 -0.0616 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.1805 0.5708 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L09 compound treatment -1.433 -1.3876 -2.053 -0.471 -0.3789 -0.5439 -0.538 -0.50155 -1.0001 -2.0767 -0.8846 3635429 CMLD5_000225 COc1ccc(cc1)C(=O)[C@@]2(C)C[C@@H](C)C(=C2)c3ccc(OC)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L10 compound treatment 0.259 0.30439 0.4504 0.278 0.3701 0.5313 -0.053 -0.016555 -0.033 0.5477 0.7855 3635431 CMLD5_000226 CC1(C)OCC(CO1)[C@H](O)C2=CCCCC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L11 compound treatment -0.654 -0.60861 -0.9005 -0.278 -0.1859 -0.2668 0.056 0.092445 0.1843 -0.5675 -0.593 3635432 CMLD5_000227 CCOC(=O)/C=C/CCCC=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L12 compound treatment -0.781 -0.73561 -1.0884 -0.857 -0.7649 -1.098 -0.273 -0.23655 -0.4717 -1.5346 -0.9494 3635434 CMLD5_000228 CCOC(=O)/C=C/CCC\C=C\C(=O)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L13 compound treatment -0.571 -0.52561 -0.7777 -0.25 -0.1579 -0.2267 -0.176 -0.13955 -0.2783 -0.7405 -0.8646 3635436 CMLD5_000229 CC(C)(O)C(=O)C(=C)C(O)c1ccc(cc1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L14 compound treatment 6.05 6.0954 2.7206 5.375 5.4671 2.6049 6.571 6.6074 3.7141 5.2191 0.9866 3635437 CMLD5_000230 CC(=O)C(=C)C(O)/C=C/c1ccco1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L15 mock treatment 0.105 0.15039 0.2225 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2468 0.9179 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L16 mock treatment 0.091 0.13639 0.2018 -0.2 -0.1079 -0.1549 -0.071 -0.034555 -0.0689 -0.0127 -0.0482 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L17 compound treatment -0.609 -0.56361 -0.8339 -0.25 -0.1579 -0.2267 -0.067 -0.030555 -0.0609 -0.6475 -0.7474 3635439 CMLD5_000231 CCOC(=O)C([C@H](CCc1ccccc1)NC(=O)OC)C(=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L18 compound treatment 0.381 0.42639 0.6309 0.267 0.3591 0.5155 0.077 0.11345 0.2262 0.7924 0.9372 3635441 CMLD5_000232 CC(O)(CC=C)/C=C/c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L19 compound treatment -0.115 -0.069614 -0.103 0.222 0.3141 0.4509 0.188 0.22445 0.4475 0.4592 0.7136 3635443 CMLD5_000233 COC(=O)C(C(=O)OC)c1ccccc1[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L20 compound treatment -1.167 -1.1216 -1.6595 -0.278 -0.1859 -0.2668 -0.2 -0.16355 -0.3261 -1.3004 -0.7595 3635444 CMLD5_000234 COC(=O)NC(/C=C/c1ccccc1)C(C(=O)C)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L21 compound treatment -0.083 -0.037614 -0.0557 -0.389 -0.2969 -0.4262 0.0 0.036445 0.0727 -0.2362 -0.5419 3635446 CMLD5_000235 CC(O)(CC=C)C#Cc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L22 compound treatment -0.08 -0.034614 -0.0512 -0.111 -0.018896 -0.0271 0.167 0.20345 0.4056 0.189 0.4612 3635447 CMLD5_000236 COC(=O)NC(c1c[nH]c2ccccc12)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L23 mock treatment -0.367 -0.32161 -0.4758 -0.111 -0.018896 -0.0271 -0.176 -0.13955 -0.2783 -0.451 -0.8173 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 L24 mock treatment 0.091 0.13639 0.2018 -0.2 -0.1079 -0.1549 0.19 0.22645 0.4515 0.2878 0.5553 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M01 compound treatment -0.263 -0.21761 -0.322 -0.263 -0.1709 -0.2453 -0.412 -0.37555 -0.7488 -0.7599 -0.8927 3635448 CMLD5_000237 COC(=O)CC1N(C(=O)OC)C(=Cc2ccccc12)C3CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M02 compound treatment -0.278 -0.23261 -0.3442 -0.059 0.033104 0.0475 -0.286 -0.24955 -0.4976 -0.4586 -0.7556 3635449 CMLD5_000238 COC(=O)N1C(C/C(=C/C(=O)C)/C)c2ccccc2C=C1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M03 compound treatment -0.211 -0.16561 -0.245 -0.235 -0.1429 -0.2051 -0.2 -0.16355 -0.3261 -0.4482 -0.9816 3635451 CMLD5_000239 COC(=O)[C@H]1O[C@@H](CCOc2ccccc2)[C@@H](C)C=C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M04 compound treatment -0.579 -0.53361 -0.7895 -0.312 -0.2199 -0.3157 -0.133 -0.096555 -0.1925 -0.7492 -0.8594 3635453 CMLD5_000240 C/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M05 compound treatment -0.526 -0.48061 -0.7111 -0.4 -0.3079 -0.442 -0.067 -0.030555 -0.0609 -0.7009 -0.8349 3635455 CMLD5_000241 COC(=O)C/C=C/[C@@H](C)[C@H](O)c1ccccc1Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M06 compound treatment 0.0 0.045386 0.0672 -0.187 -0.094896 -0.1362 -0.143 -0.10655 -0.2125 -0.1625 -0.6224 3635457 CMLD5_000242 COC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc3nnc(C(=O)OC)c(n3)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M07 compound treatment 0.211 0.25639 0.3793 0.125 0.2171 0.3116 -0.143 -0.10655 -0.2125 0.2763 0.5165 3635459 CMLD5_000243 COC(=O)C1(CC=CCc2ccccc2[C@@H]1C[N+](=O)[O-])C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M08 compound treatment 0.455 0.50039 0.7403 0.063 0.1551 0.2226 0.071 0.10745 0.2142 0.6797 0.8472 3635461 CMLD5_000244 C[C@H]1/C=C/CC(=O)NCc2cccc(CNC(=O)N[C@H]1c3ccccc3)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M09 mock treatment 0.217 0.26239 0.3882 -0.056 0.036104 0.0518 -0.067 -0.030555 -0.0609 0.2189 0.5522 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M10 mock treatment -0.053 -0.0076137 -0.0113 -0.111 -0.018896 -0.0271 0.067 0.10345 0.2063 0.0969 0.4652 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M11 compound treatment 0.105 0.15039 0.2225 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2468 0.9179 1039317 CMLD5_000245 O=C1CCCC(=C1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M12 compound treatment -0.652 -0.60661 -0.8975 0.053 0.1451 0.2083 0.176 0.21245 0.4236 -0.1534 -0.1512 3635463 CMLD5_000246 OC(C[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M13 mock treatment 0.053 0.098386 0.1456 -0.263 -0.1709 -0.2453 -0.25 -0.21355 -0.4258 -0.3034 -0.592 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M14 mock treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.1082 0.9854 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M15 compound treatment -0.579 -0.53361 -0.7895 -0.529 -0.4369 -0.6271 -0.267 -0.23055 -0.4597 -1.0833 -0.9776 3635464 CMLD5_000247 C=C[C@H]1CCC=C2[C@@H]1CCCC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M16 compound treatment -0.263 -0.21761 -0.322 -0.187 -0.094896 -0.1362 -0.067 -0.030555 -0.0609 -0.2997 -0.8446 3635466 CMLD5_000248 CC(O)(CC=C)c1cccc(Br)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M17 compound treatment 0.111 0.15639 0.2314 0.067 0.1591 0.2284 0.333 0.36945 0.7366 0.6907 0.8579 3635467 CMLD5_000249 CCOC(=O)/C(=N/NC(=O)C)/C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M18 compound treatment -0.368 -0.32261 -0.4773 -0.062 0.030104 0.0432 -0.214 -0.17755 -0.354 -0.455 -0.7637 3635469 CMLD5_000250 OC1(CC=C)CCOc2ccccc21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M19 compound treatment -0.474 -0.42861 -0.6342 -0.071 0.021104 0.0303 -0.071 -0.034555 -0.0689 -0.3884 -0.6082 3555939 CMLD5_000251 COC(=O)N[C@H](C(C(=O)C)C(=O)OC)c1cccc(F)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M20 compound treatment -0.333 -0.28761 -0.4255 -0.133 -0.040896 -0.0587 0.0 0.036445 0.0727 -0.2376 -0.5454 3635470 CMLD5_000252 COC(=O)N[C@H](C(C(=O)OC)C(=O)OC)c1ccc(Br)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M21 compound treatment -0.526 -0.48061 -0.7111 -0.5 -0.4079 -0.5855 -0.333 -0.29655 -0.5913 -1.09 -0.9958 3635472 CMLD5_000253 COC(=O)N[C@H]([C@@H](C)[N+](=O)[O-])c1cccc(F)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M22 compound treatment -0.737 -0.69161 -1.0233 -0.471 -0.3789 -0.5439 -0.357 -0.32055 -0.6392 -1.2738 -0.9625 3635474 CMLD5_000254 COC(=O)NC1C=CCCC1C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M23 compound treatment -0.211 -0.16561 -0.245 -0.111 -0.018896 -0.0271 -0.05 -0.013555 -0.027 -0.1727 -0.6965 3635475 CMLD5_000255 CCOC(=O)C(C)(CC=C)Nc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 M24 compound treatment -0.739 -0.69361 -1.0262 -0.632 -0.5399 -0.775 -0.556 -0.51955 -1.0359 -1.638 -0.9919 3635476 CMLD5_000256 COC(=O)C1(CC2=C[C@H](CC2=O)Cc3ccccc3[C@@H]1C[N+](=O)[O-])C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N01 compound treatment 0.222 0.26739 0.3956 0.294 0.3861 0.5542 0.2 0.23645 0.4714 0.8206 0.9908 3635477 CMLD5_000257 CCCCCCCC1Cc2ccccc2C(C(C(=O)OC)C(=O)OC)N1C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N02 compound treatment -0.053 -0.0076137 -0.0113 0.235 0.3271 0.4695 -0.067 -0.030555 -0.0609 0.2294 0.4844 3635478 CMLD5_000258 CC(C)OC(=O)[C@@H]1CC[C@H](C)[C@@H](CCCCO)O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N03 compound treatment -0.3 -0.25461 -0.3767 -0.353 -0.2609 -0.3745 -0.533 -0.49655 -0.9901 -1.0053 -0.8948 3635480 CMLD5_000259 COC(=O)C1=C(C)[C@@H](O)[C@@H](C)[C@@](C)(O1)c2cc(OC)c(C)c(OC)c2COc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N04 compound treatment -0.421 -0.37561 -0.5557 -0.125 -0.032896 -0.0472 0.154 0.19045 0.3797 -0.1289 -0.191 3635482 CMLD5_000260 Cc1cc(O)cc(O)c1C(=O)OC2(C)C(=O)C=C3C=C(OC=C3C2=O)/C=C/C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N05 compound treatment -0.682 -0.63661 -0.9419 -0.529 -0.4369 -0.6271 -0.133 -0.096555 -0.1925 -1.017 -0.886 3635483 CMLD5_000261 CO[C@H]1[C@H](C)/C(=C/CC(=O)OC)/c2ccc3OCOc3c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N06 compound treatment -0.292 -0.24661 -0.3649 -0.25 -0.1579 -0.2267 -0.143 -0.10655 -0.2125 -0.4642 -0.9686 3635485 CMLD5_000262 CC(=O)C([C@H](NC(=O)OCC=C)c1cccc(c1)C(F)(F)F)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N07 compound treatment -0.143 -0.097614 -0.1444 0.15 0.2421 0.3475 0.067 0.10345 0.2063 0.2363 0.5507 3635487 CMLD5_000263 COC(=O)C1(C/C=C\C/C=C\c2ccccc2C1C[N+](=O)[O-])C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N08 compound treatment -0.435 -0.38961 -0.5765 -0.429 -0.3369 -0.4836 -0.118 -0.081555 -0.1626 -0.7059 -0.917 3635489 CMLD5_000264 CC(C)CCNC(=O)[C@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(=C2[C@H]1O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N09 mock treatment -0.182 -0.13661 -0.2021 -0.381 -0.2889 -0.4147 -0.375 -0.33855 -0.675 -0.7459 -0.9122 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N10 mock treatment 0.053 0.098386 0.1456 0.167 0.2591 0.3719 0.2 0.23645 0.4714 0.571 0.9241 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N11 compound treatment -0.158 -0.11261 -0.1666 -0.053 0.039104 0.0561 0.067 0.10345 0.2063 0.0553 0.204 3011353 CMLD5_000265 Oc1ccccc1C(=O)/C=C/c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N12 compound treatment -0.148 -0.10261 -0.1518 -0.3 -0.2079 -0.2984 0.0 0.036445 0.0727 -0.218 -0.6363 3635491 CMLD5_000266 CC(=C)C(=O)c1cccs1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N13 mock treatment -0.167 -0.12161 -0.1799 -0.333 -0.2409 -0.3458 -0.062 -0.025555 -0.051 -0.3329 -0.8469 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N14 mock treatment -0.389 -0.34361 -0.5084 0.053 0.1451 0.2083 0.0 0.036445 0.0727 -0.1313 -0.2369 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N15 compound treatment 0.095 0.14039 0.2077 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2382 0.9279 3635492 CMLD5_000267 C/C(=C\C[Si](C)(C)C)/CC[C@H](O)C1=CCCCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N16 compound treatment -0.25 -0.20461 -0.3027 -0.312 -0.2199 -0.3157 0.0 0.036445 0.0727 -0.3151 -0.7106 3635494 CMLD5_000268 C[C@H](OC(=O)C)C#C[Si](C)(C)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N17 compound treatment -0.048 -0.0026137 -0.0039 0.063 0.1551 0.2226 -0.071 -0.034555 -0.0689 0.0865 0.3712 3635145 CMLD5_000269 CCOC(=O)C(CC=C)Nc1ccc(OC)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N18 compound treatment 0.115 0.16039 0.2373 -0.529 -0.4369 -0.6271 -0.357 -0.32055 -0.6392 -0.5941 -0.6413 3635496 CMLD5_000270 COC(=O)C(O)(CC=C)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N19 compound treatment 0.458 0.50339 0.7448 0.478 0.5701 0.8184 0.333 0.36945 0.7366 1.3278 0.9989 3635497 CMLD5_000271 C[C@H]([C@@H](NC(=O)OCC=C)c1ccccc1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N20 compound treatment -0.84 -0.79461 -1.1757 -0.727 -0.6349 -0.9114 -0.167 -0.13055 -0.2603 -1.3552 -0.8974 3635499 CMLD5_000272 OC(CC=C)(/C=C/c1ccccc1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N21 compound treatment 0.174 0.21939 0.3246 0.091 0.1831 0.2628 0.235 0.27145 0.5412 0.6516 0.9532 3132532 CMLD5_000273 Nc1ccccc1C(=O)/C=C/c2ccc3OCOc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N22 compound treatment -0.45 -0.40461 -0.5986 -0.222 -0.1299 -0.1865 -0.067 -0.030555 -0.0609 -0.4885 -0.7754 3635501 CMLD5_000274 O[C@@H](CCOC(c1ccccc1)(c2ccccc2)c3ccccc3)C4=CCCCC4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N23 compound treatment -0.316 -0.27061 -0.4004 0.0 0.092104 0.1322 0.067 0.10345 0.2063 -0.0357 -0.0762 3635502 CMLD5_000275 CCC(=O)C([C@H](CCc1ccccc1)NC(=O)OC)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 N24 compound treatment -0.607 -0.56161 -0.8309 -0.571 -0.4789 -0.6874 -0.25 -0.21355 -0.4258 -1.1225 -0.9681 3635504 CMLD5_000276 COC(=O)C1(C/C=C\C/C=C\c2ccccc2[C@@H]1C[N+](=O)[O-])C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O01 compound treatment -0.6 -0.55461 -0.8206 -0.4 -0.3079 -0.442 -0.5 -0.46355 -0.9243 -1.2626 -0.9619 3635505 CMLD5_000277 COC(=O)N1C(CC(=O)C)c2ccccc2C=C1C3CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O02 compound treatment -0.05 -0.0046137 -0.0068 -0.364 -0.2719 -0.3903 -0.062 -0.025555 -0.051 -0.2587 -0.6571 3635506 CMLD5_000278 CC(C)OC(=O)[C@H]1O[C@H](CCCCOCc2ccccc2)[C@@H](C)C=C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O03 compound treatment -0.08 -0.034614 -0.0512 0.118 0.2101 0.3016 34.125 34.161 4.4474 2.7123 0.6084 3635508 CMLD5_000279 Cc1ccc(cc1)C(=O)OC[C@H]2O[C@H](Cl)C[C@@H]2OC(=O)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O04 compound treatment -0.875 -0.82961 -1.2275 -0.412 -0.3199 -0.4592 -0.125 -0.088555 -0.1766 -1.0757 -0.8135 3635509 CMLD5_000280 Cc1cc(O)cc(O)c1C(=O)OC2(C)C(=O)C=C3C=C(OC=C3C2=O)/C=C/CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O05 compound treatment -0.333 -0.28761 -0.4255 -0.125 -0.032896 -0.0472 -0.143 -0.10655 -0.2125 -0.3956 -0.8277 3635271 CMLD5_000281 COCC1=C2[C@H](CC([C@@H](C[N+](=O)[O-])c3ccccc23)(C(=O)OC)C(=O)OC)n4n(C1)c(=O)n(c5ccccc5)c4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O06 compound treatment -0.19 -0.14461 -0.214 -0.235 -0.1429 -0.2051 -0.067 -0.030555 -0.0609 -0.2771 -0.9158 3635511 CMLD5_000282 COC(=O)/C(=C(/C)\NCc1ccccc1)/[C@H](CC(C)C)NC(=O)OCC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O07 compound treatment -0.043 0.0023863 0.0035 0.04 0.1321 0.1896 -0.125 -0.088555 -0.1766 0.0096 0.037 3635513 CMLD5_000283 COC(=O)C1(Cc2conc2[C@H]1c3ccccc3)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O08 compound treatment -0.182 -0.13661 -0.2021 -0.444 -0.3519 -0.5051 -0.471 -0.43455 -0.8665 -0.9086 -0.8881 3635515 CMLD5_000284 O=C1N[C@H](Cc2ccccc2)C(=O)N1Cc3cccc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O09 compound treatment -0.565 -0.51961 -0.7688 -0.882 -0.7899 -1.1339 -0.467 -0.43055 -0.8585 -1.5941 -0.9861 3635517 CMLD5_000285 C[C@@H]1C[C@@](C)(C=C1c2ccc3ccccc3c2)C(=O)c4ccc5ccccc5c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O10 compound treatment -0.429 -0.38361 -0.5676 -0.263 -0.1709 -0.2453 -0.389 -0.35255 -0.703 -0.8752 -0.9348 3011264 CMLD5_000286 CCOC(=O)CC(CC(=O)C)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O11 mock treatment -0.55 -0.50461 -0.7466 -0.375 -0.2829 -0.4061 0.111 0.14745 0.294 -0.4958 -0.5513 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O12 mock treatment -0.032 0.013386 0.0198 0.158 0.2501 0.359 0.278 0.31445 0.627 0.5807 0.8034 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O13 compound treatment 0.621 0.66639 0.986 1.957 2.0491 2.025 0.92 0.95645 1.9071 2.8394 0.9621 3635519 CMLD5_000287 CC(=O)C(=C)C(O)c1ccc(cc1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O14 compound treatment -0.35 -0.30461 -0.4507 -0.187 -0.094896 -0.1362 -0.062 -0.025555 -0.051 -0.3683 -0.7776 3635520 CMLD5_000288 C/C(=C\C[Si](C)(C)C)/CCC=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O15 compound treatment 0.238 0.28339 0.4193 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.4093 0.8569 3635522 CMLD5_000289 CC(C)(C(O)c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O16 compound treatment -0.522 -0.47661 -0.7052 -0.312 -0.2199 -0.3157 -0.062 -0.025555 -0.051 -0.6188 -0.7992 1019983 CMLD5_000290 CC(O)(CC=C)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O17 compound treatment -0.5 -0.45461 -0.6726 -0.312 -0.2199 -0.3157 0.0 0.036445 0.0727 -0.5286 -0.7081 3635523 CMLD5_000291 COC(=O)N[C@@H](CCc1ccccc1)[C@@]2(CCCC2=O)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O18 compound treatment -0.5 -0.45461 -0.6726 -0.294 -0.2019 -0.2898 -0.133 -0.096555 -0.1925 -0.6668 -0.8805 3635525 CMLD5_000292 COc1cccc(c1)c2coc3ccc(Br)cc3c2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O19 compound treatment -0.227 -0.18161 -0.2687 -0.043 0.049104 0.0705 -0.067 -0.030555 -0.0609 -0.1496 -0.5261 3635526 CMLD5_000293 COC(=O)N[C@H](C[N+](=O)[O-])c1cccc(C)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O20 compound treatment -0.409 -0.36361 -0.538 -0.059 0.033104 0.0475 -0.187 -0.15055 -0.3002 -0.4565 -0.7388 3635528 CMLD5_000294 COC(=O)NC(CCc1ccccc1)C(C(=O)OC)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O21 compound treatment -0.565 -0.51961 -0.7688 -0.353 -0.2609 -0.3745 -0.333 -0.29655 -0.5913 -1.0015 -0.9632 1913672 CMLD5_000295 [O-][N+](=O)c1cccc(/C=C/C(=O)c2ccccc2)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O22 compound treatment -0.348 -0.30261 -0.4477 -0.368 -0.2759 -0.396 -0.062 -0.025555 -0.051 -0.5166 -0.8611 3635529 CMLD5_000296 OC(C1=CCCC1=O)c2ccc3OCOc3c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O23 compound treatment -0.5 -0.45461 -0.6726 -0.333 -0.2409 -0.3458 0.167 0.20345 0.4056 -0.3538 -0.4122 3635513 CMLD5_000297 COC(=O)C1(Cc2conc2[C@H]1c3ccccc3)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 O24 compound treatment -0.581 -0.53561 -0.7925 -0.368 -0.2759 -0.396 -0.167 -0.13055 -0.2603 -0.8365 -0.9059 3635459 CMLD5_000298 COC(=O)C1(CC=CCc2ccccc2[C@@H]1C[N+](=O)[O-])C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P01 compound treatment -0.87 -0.82461 -1.2201 -0.368 -0.2759 -0.396 0.0 0.036445 0.0727 -0.8911 -0.6936 3635530 CMLD5_000299 COC(=O)CC1N(C(=O)OC)C(=C(Cc2ccc3OCOc3c2)c4ccccc14)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P02 compound treatment 0.045 0.090386 0.1337 0.0 0.092104 0.1322 0.714 0.75045 1.4963 1.0174 0.6747 3635531 CMLD5_000300 COC(=O)C1=C(C)[C@H](O)[C@@H](C)[C@@](C)(O1)c2cc(OC)c(C)c(OC)c2COc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P03 compound treatment 0.4 0.44539 0.659 0.286 0.3781 0.5428 0.143 0.17945 0.3578 0.9004 0.9727 3635532 CMLD5_000301 COC(=O)[C@H]1O[C@H]([C@H](C)[C@@H](O)[C@H]1C)c2cc(OC)c(C)c(OC)c2O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P04 compound treatment -0.045 3.8632E-4 6.0E-4 0.333 0.4251 0.6102 0.143 0.17945 0.3578 0.5592 0.7905 3635534 CMLD5_000302 COC(=O)[C@@]1(Cc2ccccc2c3ccco3)C=C[C@H](C)[C@H](N1C(=O)C(F)(F)F)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P05 compound treatment -0.36 -0.31461 -0.4655 -0.05 0.042104 0.0604 -0.133 -0.096555 -0.1925 -0.345 -0.68 3635536 CMLD5_000303 COC(=O)C1(CC(=CCc2ccccc2[C@@H]1C[N+](=O)[O-])C=C)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P06 compound treatment -0.368 -0.32261 -0.4773 -0.267 -0.1749 -0.2511 -0.077 -0.040555 -0.0809 -0.4672 -0.8567 3635538 CMLD5_000304 COC(=O)/C(=C(/C)\NCc1ccccc1)/[C@@H](NC(=O)OCC=C)c2cccc(F)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P07 compound treatment 0.071 0.11639 0.1722 -0.027 0.065104 0.0935 0.0 0.036445 0.0727 0.1953 0.9347 1026004 CMLD5_000305 COc1ccc2ccccc2c1c3c(OC)ccc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P08 compound treatment 1.821 1.8664 1.9882 -0.294 -0.2019 -0.2898 -0.125 -0.088555 -0.1766 0.8786 0.4356 3635540 CMLD5_000306 C[C@@]12O[C@H]2[C@@H](O)C(=C(CO)[C@H]1O)Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P09 compound treatment 0.033 0.078386 0.116 0.056 0.1481 0.2126 -0.238 -0.20155 -0.4019 -0.0423 -0.0902 3635542 CMLD5_000307 COc1ccc(cc1)C(=O)C(=C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P10 compound treatment -0.346 -0.30061 -0.4448 0.0 0.092104 0.1322 0.278 0.31445 0.627 0.1815 0.2327 3635543 CMLD5_000308 CC1(CC2(C)[C@@H](CC1=O)c3ccc(Br)cc3)C=C2/C=C/c4ccc(Br)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P11 mock treatment -0.233 -0.18761 -0.2776 0.2 0.2921 0.4193 0.389 0.42545 0.8483 0.5716 0.5796 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P12 mock treatment 0.059 0.10439 0.1544 -0.25 -0.1579 -0.2267 -0.3 -0.26355 -0.5255 -0.3451 -0.5822 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P13 compound treatment -1.217 -1.1716 -1.7335 -0.778 -0.6859 -0.9846 -0.412 -0.37555 -0.7488 -2.0016 -0.9399 3011405 CMLD5_000309 OC(CCc1ccccc1)C2=CCCC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P14 compound treatment 0.0 0.045386 0.0672 -0.25 -0.1579 -0.2267 -0.143 -0.10655 -0.2125 -0.2148 -0.6757 3635545 CMLD5_000310 C[C@@]1(CC[C@H](O)[C@@H]2[C@@H]1CCCC2=O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P15 compound treatment 0.0 0.045386 0.0672 0.071 0.1631 0.2341 0.0 0.036445 0.0727 0.2159 0.8494 3635547 CMLD5_000311 ClC1NC=Nc2c1ncn2CCC#N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P16 compound treatment -0.455 -0.40961 -0.606 -0.067 0.025104 0.036 -0.214 -0.17755 -0.354 -0.5335 -0.7591 3635548 CMLD5_000312 FC(F)(F)c1cc(NC(=S)Nc2ccc3ccccc3c2)cc(c1)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P17 compound treatment 0.038 0.083386 0.1234 0.15 0.2421 0.3475 0.0 0.036445 0.0727 0.3138 0.8349 3635549 CMLD5_000313 CC(O)(CCc1ccccc1)CC=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P18 compound treatment -0.053 -0.0076137 -0.0113 0.357 0.4491 0.6447 0.077 0.11345 0.2262 0.4963 0.7263 3635550 CMLD5_000314 CCOC(=O)[C@](C)(CC=C)Nc1ccc(OC)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P19 compound treatment -0.481 -0.43561 -0.6445 -0.086 0.0061041 0.0088 -0.211 -0.17455 -0.348 -0.568 -0.7754 3635552 CMLD5_000315 COC(=O)N[C@@H](/C=C/c1ccccc1)[C@@H](C)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P20 compound treatment -0.926 -0.88061 -1.3029 -0.944 -0.8519 -1.2229 -0.474 -0.43755 -0.8724 -1.962 -0.9867 3635554 CMLD5_000316 CCOC(=O)C(C)(CC=C)NCc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P21 compound treatment -0.677 -0.63161 -0.9345 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 -0.5671 -0.6001 3635555 CMLD5_000317 COCOc1cc(OC)ccc1C(=O)/C=C/c2ccc(cc2)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P22 compound treatment -0.286 -0.24061 -0.356 0.278 0.3701 0.5313 0.167 0.20345 0.4056 0.3354 0.4429 3635557 CMLD5_000318 C[C@]1(C[C@]2(C)[C@@H](CC1=O)c3ccccc3)C=C2/C=C/c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P23 compound treatment 0.645 0.69039 1.0215 -0.053 0.039104 0.0561 0.056 0.092445 0.1843 0.7286 0.7009 3635536 CMLD5_000319 COC(=O)C1(CC(=CCc2ccccc2[C@@H]1C[N+](=O)[O-])C=C)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2413 P24 compound treatment -1.059 -1.0136 -1.4997 -0.6 -0.5079 -0.7291 -0.35 -0.31355 -0.6252 -1.6477 -0.9252 3635559 CMLD5_000320 COC(=O)C12CC3=C[C@H](CC3=O)Cc4ccccc4[C@@H]2CNC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A01 compound treatment -0.389 -0.34361 -0.5084 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 -0.2216 -0.4294 3623416 BCB05_000001 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccc(F)cc3F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A02 compound treatment -0.158 -0.11261 -0.1666 0.235 0.3271 0.4695 0.2 0.23645 0.4714 0.4471 0.6518 3623418 BCB05_000002 COc1ccc(cc1)c2nc3c(=O)[nH]c4ccccc4c3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A03 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.0799 0.4986 3623419 BCB05_000003 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)cc3F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A04 compound treatment -0.684 -0.63861 -0.9449 -0.4 -0.3079 -0.442 -0.214 -0.17755 -0.354 -1.0051 -0.9124 3623421 BCB05_000004 COc1ccc(cc1)c2nc3c(=O)n(Cc4ccccc4)c5ccccc5c3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A05 compound treatment -1.105 -1.0596 -1.5678 -0.687 -0.5949 -0.8539 -0.067 -0.030555 -0.0609 -1.4333 -0.8024 3623422 BCB05_000005 CCCCCCC(=C)/C=C/C(O)CCCCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A06 compound treatment -0.053 -0.0076137 -0.0113 -0.133 -0.040896 -0.0587 0.071 0.10745 0.2142 0.0833 0.3745 3623424 BCB05_000006 COc1ccc(cc1)c2nc3c(=O)n(C)c4ccccc4c3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A07 compound treatment 0.0 0.045386 0.0672 -0.026 0.066104 0.0949 0.071 0.10745 0.2142 0.2172 0.8913 3623425 BCB05_000007 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccccc3Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A08 compound treatment -0.905 -0.85961 -1.2718 -0.6 -0.5079 -0.7291 -0.143 -0.10655 -0.2125 -1.2779 -0.8627 3623427 BCB05_000008 CCCCCn1c(=O)c2nc(oc2c3ccccc13)c4ccc(OC)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A09 compound treatment -0.095 -0.049614 -0.0734 -0.059 0.033104 0.0475 0.067 0.10345 0.2063 0.1041 0.4648 3623428 BCB05_000009 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A10 compound treatment -0.474 -0.42861 -0.6342 -0.562 -0.4699 -0.6745 -0.214 -0.17755 -0.354 -0.96 -0.9685 3623430 BCB05_000010 CCCCCCCCCn1c(=O)c2nc(oc2c3ccccc13)c4ccc(OC)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A11 compound treatment 0.263 0.30839 0.4563 0.176 0.2681 0.3849 0.05 0.086445 0.1724 0.5851 0.9418 3623431 BCB05_000011 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cccc(Cl)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A12 compound treatment 0.091 0.13639 0.2018 0.053 0.1451 0.2083 0.167 0.20345 0.4056 0.471 0.9445 3623433 BCB05_000012 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO[Si](C)(C)C(C)(C)C)N=C5SCc6ccccc6C(=O)N45)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A13 mock treatment -0.278 -0.23261 -0.3442 -0.222 -0.1299 -0.1865 -0.187 -0.15055 -0.3002 -0.4797 -0.9724 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A14 mock treatment -0.263 -0.21761 -0.322 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 -0.1165 -0.3494 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A15 compound treatment -0.222 -0.17661 -0.2613 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.1694 0.3537 3623435 BCB05_000013 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A16 compound treatment 0.105 0.15039 0.2225 0.125 0.2171 0.3116 0.071 0.10745 0.2142 0.4321 0.9847 3623436 BCB05_000014 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO[Si](C)(C)C(C)(C)C)N=C5Sc6ccc(cc6C(=O)N45)[N+](=O)[O-])cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A17 compound treatment -0.4 -0.35461 -0.5247 -0.062 0.030104 0.0432 0.2 0.23645 0.4714 -0.0058 -0.0082 3623438 BCB05_000015 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A18 compound treatment -0.684 -0.63861 -0.9449 0.063 0.1551 0.2226 0.0 0.036445 0.0727 -0.375 -0.3852 3623440 BCB05_000016 C[C@@]1(Oc2ccccc2[C@@H]3[C@H]1CO)N(CC=C)C(=S)N3C(=O)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A19 compound treatment -0.053 -0.0076137 -0.0113 -0.25 -0.1579 -0.2267 0.0 0.036445 0.0727 -0.0954 -0.4004 3623442 BCB05_000017 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A20 compound treatment 0.136 0.18139 0.2684 0.067 0.1591 0.2284 0.143 0.17945 0.3578 0.4934 0.9824 3623443 BCB05_000018 COc1ccc(COC[C@]2(Oc3ccccc3[C@H]4NC(=S)N2C)[C@@H]4CO)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A21 compound treatment 0.2 0.24539 0.3631 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.5299 0.9789 3623445 BCB05_000019 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A22 compound treatment 0.263 0.30839 0.4563 0.059 0.1511 0.2169 0.214 0.25045 0.4994 0.677 0.953 3623447 BCB05_000020 COc1ccc(COC[C@]2(Oc3ccccc3[C@H]4NC(=O)N2C)[C@@H]4CO[Si](C)(C)C(C)(C)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A23 compound treatment 0.05 0.095386 0.1411 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 0.102 0.6255 3623449 BCB05_000021 CCCCCCC1=C[C@@H]2[C@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 A24 compound treatment 0.227 0.27239 0.403 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.351 0.8156 3623450 BCB05_000022 COc1ccc(COC[C@]2(NC(=S)N([C@H]3[C@H]2CO[Si](C)(C)C(C)(C)C)C(=O)c4ccccc4)Oc5ccccc35)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B01 compound treatment 0.65 0.69539 1.0289 0.053 0.1451 0.2083 0.294 0.33045 0.6589 1.0947 0.8832 3623452 BCB05_000023 CCOC(=O)N1CCN(CC1)/[N+](=N/Oc2cc(O\N=[N+](/[O-])\N3CCN(CC3)C(=O)OCC)c(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B02 compound treatment -0.667 -0.62161 -0.9197 -0.444 -0.3519 -0.5051 -0.2 -0.16355 -0.3261 -1.0109 -0.92 3623454 BCB05_000024 CCN(CC)/[N+](=N/O[C@H]1C[C@@H](O)[C@H](O)C(CO)O1)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B03 compound treatment 1.227 1.2724 1.6983 0.778 0.8701 1.249 0.5 0.53645 1.0696 2.3192 0.9811 3623456 BCB05_000025 CCOC(=O)N1CCN(CC1)/[N+](=N/Oc2cc(F)c(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B04 compound treatment -0.429 -0.38361 -0.5676 -0.533 -0.4409 -0.6329 0.0 0.036445 0.0727 -0.6511 -0.7632 3623458 BCB05_000026 CCN(CC)/[N+](=N/O[C@H]1OC(CO)[C@@H](O)[C@H](O)[C@@H]1O)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B05 compound treatment -0.333 -0.28761 -0.4255 -0.25 -0.1579 -0.2267 -0.071 -0.034555 -0.0689 -0.4163 -0.8548 3623460 BCB05_000027 CCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccnc(Cl)n2)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B06 compound treatment 0.174 0.21939 0.3246 -0.176 -0.083896 -0.1204 -0.071 -0.034555 -0.0689 0.0781 0.2212 3623462 BCB05_000028 CN(C)S(=O)(=O)O/N=[N+](\[O-])/N1CCC[C@H]1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B07 compound treatment -0.214 -0.16861 -0.2495 0.409 0.5011 0.7193 0.143 0.17945 0.3578 0.4778 0.568 3623464 BCB05_000029 CCN(CC)/[N+](=N/Oc1ccc(cc1C(F)(F)F)[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B08 compound treatment -0.087 -0.041614 -0.0616 -0.278 -0.1859 -0.2668 0.063 0.099445 0.1983 -0.0751 -0.2222 3623466 BCB05_000030 COCO/N=[N+](\[O-])/N1CCC[C@H]1C(=O)OCOC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B09 compound treatment -0.136 -0.090614 -0.1341 -0.105 -0.012896 -0.0185 0.188 0.22445 0.4475 0.1703 0.3642 3623468 BCB05_000031 CCN(CC)/[N+](=N/Oc1ccc(cc1)[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B10 compound treatment -0.048 -0.0026137 -0.0039 -0.222 -0.1299 -0.1865 -0.067 -0.030555 -0.0609 -0.1451 -0.7393 3623470 BCB05_000032 CCO/N=[N+](\[O-])/N1CCC[C@H]1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B11 compound treatment -0.05 -0.0046137 -0.0068 0.105 0.1971 0.2829 0.133 0.16945 0.3379 0.3545 0.8043 3623472 BCB05_000033 CCN(CC)/[N+](=N/Oc1ccc(cn1)[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B12 compound treatment -0.207 -0.16161 -0.2391 -0.227 -0.1349 -0.1936 0.111 0.14745 0.294 -0.0801 -0.1883 3623474 BCB05_000034 CCO/N=[N+](\[O-])/N1CCC[C@H]1C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B13 mock treatment -0.053 -0.0076137 -0.0113 -0.278 -0.1859 -0.2668 0.125 0.16145 0.3219 0.0253 0.0605 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B14 mock treatment 0.056 0.10139 0.15 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.1335 0.6471 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B15 compound treatment -0.19 -0.14461 -0.214 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 -0.0766 -0.2986 3623476 BCB05_000035 CN(C)/[N+](=N/Oc1cc(N(C)c2ccccc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B16 compound treatment 0.35 0.39539 0.585 0.063 0.1551 0.2226 0.154 0.19045 0.3797 0.6855 0.9364 3623478 BCB05_000036 CN(C)S(=O)(=O)O/N=[N+](\[O-])/N1CCC[C@H]1C(=O)ON2C(=O)CCC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B17 compound treatment -0.05 -0.0046137 -0.0068 0.118 0.2101 0.3016 0.143 0.17945 0.3578 0.3768 0.805 3623480 BCB05_000037 COc1ccc(cc1)N(C)c2cc(O/N=[N+](\[O-])/N(C)C)c(cc2[N+](=O)[O-])[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B18 compound treatment -0.286 -0.24061 -0.356 0.059 0.1511 0.2169 -0.071 -0.034555 -0.0689 -0.1201 -0.2842 3623482 BCB05_000038 CC(=O)OCO/N=[N+](\[O-])/N1CCC[C@H]1C(=O)OCOC(=O)c2ccccc2OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B19 compound treatment -0.269 -0.22361 -0.3308 0.25 0.3421 0.4911 0.143 0.17945 0.3578 0.2991 0.4323 3623480 BCB05_000039 COc1ccc(cc1)N(C)c2cc(O/N=[N+](\[O-])/N(C)C)c(cc2[N+](=O)[O-])[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B20 compound treatment -0.286 -0.24061 -0.356 -0.353 -0.2609 -0.3745 0.059 0.095445 0.1903 -0.3119 -0.5664 3623484 BCB05_000040 [O-]/[N+](=N\OC=C)/N1CCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B21 compound treatment -0.25 -0.20461 -0.3027 -0.312 -0.2199 -0.3157 0.0 0.036445 0.0727 -0.3151 -0.7106 3623486 BCB05_000041 CCN(CC)/[N+](=N/Oc1cc(O\N=[N+](/[O-])\N(CC)CC)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B22 compound treatment 0.045 0.090386 0.1337 -0.111 -0.018896 -0.0271 0.2 0.23645 0.4714 0.3337 0.68 3623488 BCB05_000042 [O-][N+](=O)c1ccc(OC(=O)N2CCN(CC2)/[N+](=N/Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])/[O-])cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B23 compound treatment -0.1 -0.054614 -0.0808 0.053 0.1451 0.2083 0.2 0.23645 0.4714 0.3458 0.6628 3623490 BCB05_000043 CCN(CC)/[N+](=N/Oc1ccccc1[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 B24 compound treatment -0.3 -0.25461 -0.3767 0.565 0.6571 0.9432 0.474 0.51045 1.0178 0.9147 0.6361 1073729 BCB05_000044 O=C1Cc2cc3OCOc3cc2C=C4CCCN41 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C01 compound treatment -0.538 -0.49261 -0.7288 0.087 0.1791 0.2571 -0.208 -0.17155 -0.3421 -0.4699 -0.5559 3623428 BCB05_000045 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C02 compound treatment -0.421 -0.37561 -0.5557 -0.13 -0.037896 -0.0544 -0.235 -0.19855 -0.3959 -0.5808 -0.8486 3623492 BCB05_000046 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO)N(C)C(=S)N4C(=O)c5ccccc5)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C03 compound treatment 0.476 0.52139 0.7714 -0.118 -0.025896 -0.0372 -0.067 -0.030555 -0.0609 0.3887 0.5018 3623494 BCB05_000047 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccc(F)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C04 compound treatment -0.364 -0.31861 -0.4714 -0.294 -0.2019 -0.2898 0.0 0.036445 0.0727 -0.3975 -0.7123 3623495 BCB05_000048 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO[Si](C)(C)C(C)(C)C)N(C)C(=O)N4C(=O)CC(=O)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C05 compound treatment 0.227 0.27239 0.403 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.351 0.8156 3623497 BCB05_000049 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3cc(C)ccc3OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C06 compound treatment -0.905 -0.85961 -1.2718 -0.471 -0.3789 -0.5439 -0.133 -0.096555 -0.1925 -1.1595 -0.8302 3623499 BCB05_000050 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO[Si](C)(C)C(C)(C)C)N=C(SCC=C)N4C(=O)c5ccccc5)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C07 compound treatment 0.087 0.13239 0.1959 0.217 0.3091 0.4437 0.176 0.21245 0.4236 0.6138 0.9532 3623501 BCB05_000051 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3cc(C)ccc3OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C08 compound treatment -0.364 -0.31861 -0.4714 0.063 0.1551 0.2226 0.067 0.10345 0.2063 -0.0245 -0.0438 3623502 BCB05_000052 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO)N=C5SCc6ccccc6C(=O)N45)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C09 compound treatment 0.136 0.18139 0.2684 0.063 0.1551 0.2226 -0.133 -0.096555 -0.1925 0.1723 0.4327 3623504 BCB05_000053 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cc(C)ccc3OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C10 compound treatment 0.208 0.25339 0.3749 -0.053 0.039104 0.0561 0.059 0.095445 0.1903 0.3587 0.8457 3623506 BCB05_000054 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2COC(=O)c5ccccc5)N=C6Sc7ccc(cc7C(=O)N46)[N+](=O)[O-])cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C11 mock treatment -0.091 -0.045614 -0.0675 -0.111 -0.018896 -0.0271 0.333 0.36945 0.7366 0.3707 0.5008 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C12 mock treatment -0.143 -0.097614 -0.1444 -0.263 -0.1709 -0.2453 0.235 0.27145 0.5412 0.0875 0.143 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C13 compound treatment -1.0 -0.95461 -1.4124 -0.722 -0.6299 -0.9042 -1.0 -0.96355 -1.9212 -2.4467 -0.9594 3623508 BCB05_000055 CCCCCCC1=C[C@H](C(O)CCCCC)[C@H]2[C@@H](C1)C(=O)NC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C14 compound treatment 0.1 0.14539 0.2151 -0.179 -0.086896 -0.1247 -0.118 -0.081555 -0.1626 -0.0417 -0.1404 3623510 BCB05_000056 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2COC(=O)c5ccccc5)N=C6SCc7ccccc7C(=O)N46)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C15 mock treatment -0.19 -0.14461 -0.214 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 -0.103 -0.4499 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C16 mock treatment -0.458 -0.41261 -0.6105 0.0 0.092104 0.1322 0.071 0.10745 0.2142 -0.1524 -0.2308 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C17 compound treatment -0.773 -0.72761 -1.0765 -0.294 -0.2019 -0.2898 -0.214 -0.17755 -0.354 -0.9933 -0.8491 3623070 BCB05_000057 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C18 compound treatment -0.227 -0.18161 -0.2687 -0.294 -0.2019 -0.2898 -0.143 -0.10655 -0.2125 -0.4451 -0.992 3623512 BCB05_000058 OC[C@@H]1[C@@H]2N3C(=O)c4cc(ccc4SC3=N[C@@]1(CO)Oc5ccccc25)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C19 compound treatment -0.087 -0.041614 -0.0616 0.207 0.2991 0.4294 -0.118 -0.081555 -0.1626 0.1185 0.2557 3623514 BCB05_000059 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccccc3OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C20 compound treatment 0.476 0.52139 0.7714 -0.125 -0.032896 -0.0472 0.143 0.17945 0.3578 0.6247 0.7335 3623516 BCB05_000060 OC[C@@]1(Oc2ccccc2[C@@H]3[C@H]1COC(=O)c4ccccc4)N=C5Sc6ccc(cc6C(=O)N35)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C21 compound treatment 0.0 0.045386 0.0672 -0.062 0.030104 0.0432 0.2 0.23645 0.4714 0.3359 0.7025 3623518 BCB05_000061 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccccc3OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C22 compound treatment 0.136 0.18139 0.2684 -0.056 0.036104 0.0518 -0.062 -0.025555 -0.051 0.1554 0.5591 3623519 BCB05_000062 OC[C@@]1(Oc2ccccc2[C@@H]3[C@H]1COC(=O)c4ccccc4)N=C5SCc6ccccc6C(=O)N35 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C23 compound treatment -0.043 0.0023863 0.0035 0.056 0.1481 0.2126 -0.235 -0.19855 -0.3959 -0.1038 -0.231 3623521 BCB05_000063 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccccc3OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 C24 compound treatment -0.815 -0.76961 -1.1387 -0.789 -0.6969 -1.0004 -0.412 -0.37555 -0.7488 -1.6673 -0.9862 3623523 BCB05_000064 OC[C@@H]1[C@@H]2N3C(=N[C@@]1(CO)Oc4ccccc24)SCc5ccccc5C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D01 compound treatment -0.261 -0.21561 -0.319 -0.333 -0.2409 -0.3458 -0.278 -0.24155 -0.4816 -0.6619 -0.9831 3623525 BCB05_000065 CCN(CC)/[N+](=N/Oc1ccnc(SC)n1)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D02 compound treatment -0.2 -0.15461 -0.2288 -0.062 0.030104 0.0432 -0.067 -0.030555 -0.0609 -0.1423 -0.5913 3623527 BCB05_000066 CC(C)[Si](OCCOc1ccc(cc1)c2noc3CCCNCCc4cc5OCOc5cc4-c23)(C(C)C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D03 compound treatment 0.381 0.42639 0.6309 0.333 0.4251 0.6102 0.071 0.10745 0.2142 0.8402 0.93 3623528 BCB05_000067 CCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])C(F)(F)F)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D04 compound treatment 0.2 0.24539 0.3631 0.313 0.4051 0.5815 0.357 0.39345 0.7845 0.9983 0.9582 3623530 BCB05_000068 COc1ccc(cc1)c2noc3CCCNCCc4cc5OCOc5cc4-c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D05 compound treatment 0.148 0.19339 0.2861 -0.187 -0.094896 -0.1362 -0.067 -0.030555 -0.0609 0.0514 0.1592 3623531 BCB05_000069 CN(C)/[N+](=N/Oc1cc(Nc2cccc(c2)C(=O)O)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D06 mock treatment 0.15 0.19539 0.2891 0.067 0.1591 0.2284 -0.056 -0.019555 -0.039 0.2763 0.7457 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D07 compound treatment 0.04 0.085386 0.1263 -0.381 -0.2889 -0.4147 0.353 0.38945 0.7765 0.2818 0.3169 3623533 BCB05_000070 COC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D08 mock treatment -0.077 -0.031614 -0.0468 0.056 0.1481 0.2126 0.158 0.19445 0.3877 0.3196 0.7187 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D09 compound treatment -0.302 -0.25661 -0.3797 -0.087 0.0051041 0.0073 -0.053 -0.016555 -0.033 -0.234 -0.614 3623535 BCB05_000071 CCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D10 mock treatment -0.034 0.011386 0.0168 0.0 0.092104 0.1322 0.111 0.14745 0.294 0.2558 0.7924 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D11 mock treatment -0.433 -0.38761 -0.5735 -0.05 0.042104 0.0604 0.412 0.44845 0.8942 0.22 0.2068 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D12 mock treatment -0.171 -0.12561 -0.1859 0.35 0.4421 0.6346 0.053 0.089445 0.1783 0.3621 0.5286 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D13 compound treatment -0.292 -0.24661 -0.3649 -0.167 -0.074896 -0.1075 0.0 0.036445 0.0727 -0.2308 -0.5959 3623537 BCB05_000072 CCOC(=O)N1CCCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D14 mock treatment -0.375 -0.32961 -0.4877 -0.412 -0.3199 -0.4592 -0.133 -0.096555 -0.1925 -0.6578 -0.9439 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D15 mock treatment 0.095 0.14039 0.2077 0.0 0.092104 0.1322 0.214 0.25045 0.4994 0.4846 0.8703 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D16 mock treatment 0.036 0.081386 0.1204 -0.312 -0.2199 -0.3157 0.0 0.036445 0.0727 -0.0708 -0.2048 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D17 compound treatment 0.111 0.15639 0.2314 -0.125 -0.032896 -0.0472 0.267 0.30345 0.605 0.4556 0.7015 3623539 BCB05_000073 CN(C)/[N+](=N/Oc1cc(Nc2ccc(cc2)C(=O)O)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D18 mock treatment 0.261 0.30639 0.4533 0.0 0.092104 0.1322 -0.105 -0.068555 -0.1367 0.2591 0.5271 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D19 compound treatment -0.12 -0.074614 -0.1104 0.12 0.2121 0.3045 0.059 0.095445 0.1903 0.2219 0.5908 3623541 BCB05_000074 CN(C)/[N+](=N/Oc1cc(N(C)c2cccc(c2)C(=O)O)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D20 mock treatment 0.107 0.15239 0.2255 -0.211 -0.1189 -0.1707 0.0 0.036445 0.0727 0.0736 0.2521 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D21 compound treatment 0.326 0.37139 0.5495 -0.435 -0.3429 -0.4922 0.182 0.21845 0.4356 0.2845 0.3321 3623543 BCB05_000075 CN(C)/[N+](=N/Oc1cc(F)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D22 mock treatment 0.033 0.078386 0.116 0.304 0.3961 0.5686 -0.05 -0.013555 -0.027 0.3796 0.6535 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D23 compound treatment -0.613 -0.56761 -0.8398 -0.143 -0.050896 -0.0731 0.111 0.14745 0.294 -0.3573 -0.4002 3623545 BCB05_000076 CN(C)/[N+](=N/Oc1cc(O)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 D24 mock treatment -0.147 -0.10161 -0.1503 -0.158 -0.065896 -0.0946 0.111 0.14745 0.294 0.0283 0.0825 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E01 mock treatment 0.111 0.15639 0.2314 -0.579 -0.4869 -0.6989 -0.412 -0.37555 -0.7488 -0.7023 -0.6687 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E02 mock treatment -0.053 -0.0076137 -0.0113 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.1607 0.7016 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E03 compound treatment -0.056 -0.010614 -0.0157 -0.062 0.030104 0.0432 0.133 0.16945 0.3379 0.2109 0.6187 3623547 BCB05_000077 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3cccc(OC)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E04 compound treatment 0.053 0.098386 0.1456 0.125 0.2171 0.3116 0.143 0.17945 0.3578 0.4705 0.9481 3623549 BCB05_000078 COc1ccc(COC[C@]2(Oc3ccccc3[C@H]4NC(=S)N2C)[C@@H]4CO[Si](C)(C)C(C)(C)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E05 compound treatment -0.048 -0.0026137 -0.0039 0.25 0.3421 0.4911 0.313 0.34945 0.6968 0.6836 0.8019 3623551 BCB05_000079 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccc(Oc4ccccc4)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E06 compound treatment -1.0 -0.95461 -1.4124 -0.312 -0.2199 -0.3157 -0.143 -0.10655 -0.2125 -1.1204 -0.7659 3623553 BCB05_000080 OCC1O[C@@H](O/N=[N+](\[O-])/N2CCCC2)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E07 compound treatment -0.105 -0.059614 -0.0882 -0.429 -0.3369 -0.4836 0.125 0.16145 0.3219 -0.1443 -0.2455 3623555 BCB05_000081 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(Oc4ccccc4)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E08 compound treatment -0.5 -0.45461 -0.6726 -0.133 -0.040896 -0.0587 0.071 0.10745 0.2142 -0.2985 -0.4215 3623557 BCB05_000082 OCC1O[C@H](O/N=[N+](\[O-])/N2CCCC2)[C@@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E09 mock treatment -0.95 -0.90461 -1.3384 -0.647 -0.5549 -0.7965 -0.467 -0.43055 -0.8585 -1.7283 -0.9718 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E10 mock treatment 0.0 0.045386 0.0672 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 0.0651 0.6342 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E11 compound treatment -0.158 -0.11261 -0.1666 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 -0.131 -0.4567 3623558 BCB05_000083 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccc(C)cc3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E12 compound treatment -1.0 -0.95461 -1.4124 -0.5 -0.4079 -0.5855 -0.235 -0.19855 -0.3959 -1.3821 -0.8751 3623560 BCB05_000084 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)C(CO)O[C@H]1O/N=[N+](\[O-])/N2CCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E13 compound treatment -0.053 -0.0076137 -0.0113 -0.105 -0.012896 -0.0185 -0.158 -0.12155 -0.2424 -0.1571 -0.6457 3623562 BCB05_000085 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccc(C)cc3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E14 compound treatment -0.45 -0.40461 -0.5986 -0.235 -0.1429 -0.2051 -0.267 -0.23055 -0.4597 -0.7295 -0.9326 3623563 BCB05_000086 CC(=O)Oc1ccccc1C(=O)OCO/N=[N+](\[O-])/N2CCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E15 compound treatment -0.167 -0.12161 -0.1799 0.063 0.1551 0.2226 0.067 0.10345 0.2063 0.1437 0.4074 3623565 BCB05_000087 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cccc(OC)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E16 compound treatment -0.684 -0.63861 -0.9449 -0.5 -0.4079 -0.5855 -0.286 -0.24955 -0.4976 -1.1708 -0.9614 3623567 BCB05_000088 CN(C)/[N+](=N/OCOC(=O)c1ccccc1OC(=O)C)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E17 mock treatment -0.05 -0.0046137 -0.0068 -0.5 -0.4079 -0.5855 -0.125 -0.088555 -0.1766 -0.4439 -0.7259 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E18 mock treatment -0.158 -0.11261 -0.1666 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0221 0.0983 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E19 compound treatment -0.632 -0.58661 -0.8679 -0.319 -0.2269 -0.3257 -0.25 -0.21355 -0.4258 -0.935 -0.9165 3623569 BCB05_000089 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3cccc(OC)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E20 compound treatment -0.364 -0.31861 -0.4714 -0.2 -0.1079 -0.1549 0.071 0.10745 0.2142 -0.2379 -0.4402 3623570 BCB05_000090 CC(=O)Oc1ccccc1C(=O)OCO/N=[N+](\[O-])/N2CCC[C@H]2C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E21 compound treatment 0.05 0.095386 0.1411 -0.056 0.036104 0.0518 -0.059 -0.022555 -0.045 0.0854 0.5444 3623572 BCB05_000091 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)c(F)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E22 compound treatment -0.474 -0.42861 -0.6342 -0.444 -0.3519 -0.5051 -0.2 -0.16355 -0.3261 -0.846 -0.9682 3623574 BCB05_000092 CCN(CC)/[N+](=N/O[C@H]1CCCCO1)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E23 compound treatment -0.053 -0.0076137 -0.0113 -0.222 -0.1299 -0.1865 0.067 0.10345 0.2063 0.0049 0.0177 3623576 BCB05_000093 C[C@@H](O)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)[C@@H]3[C@H]1C(=O)N(C3=O)c4ccc(F)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 E24 compound treatment -0.042 0.0033863 0.005 0.211 0.3031 0.4351 -0.176 -0.13955 -0.2783 0.0934 0.1809 3623578 BCB05_000094 CCN(CC)/[N+](=N/OCOC(=O)C)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F01 mock treatment 0.211 0.25639 0.3793 -0.824 -0.7319 -1.0506 -0.176 -0.13955 -0.2783 -0.5482 -0.4762 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F02 mock treatment -0.158 -0.11261 -0.1666 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.0685 0.2449 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F03 compound treatment -0.15 -0.10461 -0.1548 -0.1 -0.0078959 -0.0113 -0.067 -0.030555 -0.0609 -0.1311 -0.7862 3623579 BCB05_000095 CN(C)/[N+](=N/Oc1cc(OC(=O)c2ccc(NC(=O)C)cc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F04 mock treatment -0.095 -0.049614 -0.0734 -0.176 -0.083896 -0.1204 0.143 0.17945 0.3578 0.0947 0.2461 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F05 compound treatment 0.1 0.14539 0.2151 0.125 0.2171 0.3116 0.214 0.25045 0.4994 0.5924 0.9453 3623581 BCB05_000096 CN(C)/[N+](=N/Oc1cc(OC(=O)c2ccc(cc2)N(C)C)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F06 mock treatment -0.091 -0.045614 -0.0675 -0.529 -0.4369 -0.6271 -0.214 -0.17755 -0.354 -0.6054 -0.837 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F07 compound treatment 0.2 0.24539 0.3631 0.526 0.6181 0.8873 0.357 0.39345 0.7845 1.1748 0.9484 3623583 BCB05_000097 CN(C)/[N+](=N/Oc1cc(OC(=O)c2ccc(cc2)[N+](=O)[O-])c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F08 mock treatment -0.095 -0.049614 -0.0734 -0.235 -0.1429 -0.2051 -0.062 -0.025555 -0.051 -0.1902 -0.8502 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F09 mock treatment 0.0 0.045386 0.0672 -0.267 -0.1749 -0.2511 0.0 0.036445 0.0727 -0.0642 -0.238 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F10 mock treatment -0.045 3.8632E-4 6.0E-4 -0.056 0.036104 0.0518 -0.067 -0.030555 -0.0609 -0.0049 -0.0615 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F11 compound treatment -0.2 -0.15461 -0.2288 0.056 0.1481 0.2126 0.188 0.22445 0.4475 0.249 0.4564 3623585 BCB05_000098 CN(C)/[N+](=N/Oc1cc(OC(=O)c2cccnc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F12 mock treatment 0.034 0.079386 0.1175 -0.174 -0.081896 -0.1176 0.158 0.19445 0.3877 0.2238 0.5305 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F13 compound treatment -0.316 -0.27061 -0.4004 -0.176 -0.083896 -0.1204 -0.118 -0.081555 -0.1626 -0.3946 -0.8795 3623587 BCB05_000099 CN(C)/[N+](=N/Oc1cc(OC(=O)c2ccccc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F14 mock treatment 0.333 0.37839 0.5598 0.118 0.2101 0.3016 0.133 0.16945 0.3379 0.6924 0.9616 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F15 compound treatment -0.15 -0.10461 -0.1548 0.059 0.1511 0.2169 0.2 0.23645 0.4714 0.3081 0.5689 3623589 BCB05_000100 CN(C)/[N+](=N/Oc1cc(Oc2ccc(NC(=O)C)cc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F16 mock treatment -0.1 -0.054614 -0.0808 -0.187 -0.094896 -0.1362 0.077 0.11345 0.2262 0.0053 0.0192 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F17 mock treatment 0.19 0.23539 0.3483 -0.125 -0.032896 -0.0472 0.077 0.11345 0.2262 0.3044 0.7283 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F18 mock treatment -0.143 -0.097614 -0.1444 -0.5 -0.4079 -0.5855 -0.143 -0.10655 -0.2125 -0.5441 -0.851 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F19 compound treatment 0.15 0.19539 0.2891 0.364 0.4561 0.6547 0.357 0.39345 0.7845 0.9978 0.9397 3623591 BCB05_000101 CN(C)/[N+](=N/Oc1cc(OC(=O)c2ccccc2OC(=O)C)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F20 mock treatment -0.048 -0.0026137 -0.0039 -0.187 -0.094896 -0.1362 0.0 0.036445 0.0727 -0.0389 -0.252 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F21 compound treatment -0.15 -0.10461 -0.1548 -0.067 0.025104 0.036 -0.2 -0.16355 -0.3261 -0.2568 -0.708 3623593 BCB05_000102 CC(C)Cc1ccc(cc1)C(C)C(=O)Oc2cc(O/N=[N+](\[O-])/N(C)C)c(cc2[N+](=O)[O-])[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F22 mock treatment 0.1 0.14539 0.2151 -0.111 -0.018896 -0.0271 0.067 0.10345 0.2063 0.2276 0.7606 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F23 compound treatment -0.15 -0.10461 -0.1548 -0.1 -0.0078959 -0.0113 0.063 0.099445 0.1983 0.0186 0.0738 3623595 BCB05_000103 CN(C)/[N+](=N/Oc1cc(OS(=O)(=O)c2ccc(NC(=O)C)cc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 F24 mock treatment -0.222 -0.17661 -0.2613 0.045 0.1371 0.1968 -0.056 -0.019555 -0.039 -0.0598 -0.1814 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G01 compound treatment -0.593 -0.54761 -0.8102 -0.444 -0.3519 -0.5051 -0.263 -0.22655 -0.4517 -1.0202 -0.9659 3623067 BCB05_000104 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G02 compound treatment 0.19 0.23539 0.3483 -0.118 -0.025896 -0.0372 -0.062 -0.025555 -0.051 0.1502 0.4244 3623597 BCB05_000105 CC(=O)OCO/N=[N+](\[O-])/N1CCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G03 mock treatment 0.333 0.37839 0.5598 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 0.3437 0.6075 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G04 mock treatment -0.304 -0.25861 -0.3826 -0.176 -0.083896 -0.1204 0.071 0.10745 0.2142 -0.1668 -0.3667 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G05 compound treatment -0.273 -0.22761 -0.3368 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.001 0.0024 3623599 BCB05_000106 CCCCCCC1=C[C@H](CC(O)c2ccccc2)[C@H]3[C@@H](C1)C(=O)N(C3=O)c4ccccc4OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G06 compound treatment 0.0 0.045386 0.0672 0.125 0.2171 0.3116 0.2 0.23645 0.4714 0.4909 0.8625 3623601 BCB05_000107 CO/N=[N+](\[O-])/N1CCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G07 compound treatment -0.286 -0.24061 -0.356 -0.053 0.039104 0.0561 0.133 0.16945 0.3379 0.0219 0.0444 3623603 BCB05_000108 CCCCCCC1=C[C@H](CC(O)c2ccccc2)[C@H]3[C@@H](C1)C(=O)N(C3=O)c4ccc(F)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G08 compound treatment -0.5 -0.45461 -0.6726 0.188 0.2801 0.4021 0.143 0.17945 0.3578 0.0504 0.0585 3623605 BCB05_000109 CCO/N=[N+](\[O-])/N1CCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G09 compound treatment -0.091 -0.045614 -0.0675 -0.294 -0.2019 -0.2898 -0.133 -0.096555 -0.1925 -0.3174 -0.8957 3623607 BCB05_000110 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G10 compound treatment 0.0 0.045386 0.0672 -0.6 -0.5079 -0.7291 0.111 0.14745 0.294 -0.2124 -0.2692 3623609 BCB05_000111 [O-]/[N+](=N\OCCBr)/N1CCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G11 compound treatment 0.043 0.088386 0.1308 -0.053 0.039104 0.0561 0.294 0.33045 0.6589 0.4883 0.7244 3623607 BCB05_000112 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G12 compound treatment -0.692 -0.64661 -0.9567 -0.222 -0.1299 -0.1865 0.059 0.095445 0.1903 -0.5501 -0.5539 3623611 BCB05_000113 CO/N=[N+](\[O-])/NC(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G13 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.222 -0.18555 -0.37 -0.0985 -0.2471 3623612 BCB05_000114 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(Cc3cc(OC)c(OC)c(OC)c3)nc2c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G14 compound treatment -0.286 -0.24061 -0.356 -0.235 -0.1429 -0.2051 -0.25 -0.21355 -0.4258 -0.5698 -0.963 3623614 BCB05_000115 CO/N=[N+](\[O-])/N1CCCC(C1)C(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G15 compound treatment -0.35 -0.30461 -0.4507 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 -0.2455 -0.535 3623607 BCB05_000116 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G16 compound treatment 0.091 0.13639 0.2018 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.1859 0.8462 3623616 BCB05_000117 NC(=O)C1CCCN(C1)/[N+](=N/OCCBr)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G17 compound treatment 0.273 0.31839 0.4711 0.0 0.092104 0.1322 0.214 0.25045 0.4994 0.6366 0.9106 3623607 BCB05_000118 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G18 compound treatment -0.087 -0.041614 -0.0616 0.125 0.2171 0.3116 0.0 0.036445 0.0727 0.1863 0.5718 3623618 BCB05_000119 CO/N=[N+](\[O-])/N(C)CC(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G19 mock treatment -0.286 -0.24061 -0.356 -0.082 0.010104 0.0145 0.2 0.23645 0.4714 0.075 0.127 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G20 mock treatment -0.35 -0.30461 -0.4507 -0.067 0.025104 0.036 -0.071 -0.034555 -0.0689 -0.2792 -0.6104 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G21 compound treatment -0.087 -0.041614 -0.0616 -0.353 -0.2609 -0.3745 -0.187 -0.15055 -0.3002 -0.4251 -0.8785 3623620 BCB05_000120 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(C)nc2c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G22 compound treatment 0.091 0.13639 0.2018 -0.158 -0.065896 -0.0946 0.111 0.14745 0.294 0.2316 0.6279 3623622 BCB05_000121 CCN(CC)/[N+](=N/OC)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G23 compound treatment -0.217 -0.17161 -0.2539 -0.158 -0.065896 -0.0946 0.118 0.15445 0.3079 -0.0234 -0.0571 3623607 BCB05_000122 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 G24 compound treatment -0.333 -0.28761 -0.4255 -0.588 -0.4959 -0.7118 -0.412 -0.37555 -0.7488 -1.089 -0.9746 3623623 BCB05_000123 CCN(CC)/[N+](=N/OCCBr)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H01 compound treatment -0.333 -0.28761 -0.4255 -0.056 0.036104 0.0518 -0.167 -0.13055 -0.2603 -0.3661 -0.7299 3623625 BCB05_000124 CN(C)/[N+](=N/Oc1cc(O\N=[N+](/[O-])\N(C)C)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H02 mock treatment 0.083 0.12839 0.19 0.222 0.3141 0.4509 0.0 0.036445 0.0727 0.4119 0.8328 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H03 mock treatment -0.174 -0.12861 -0.1903 -0.333 -0.2409 -0.3458 -0.187 -0.15055 -0.3002 -0.4828 -0.9737 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H04 mock treatment 0.296 0.34139 0.5051 -0.235 -0.1429 -0.2051 0.143 0.17945 0.3578 0.3798 0.5824 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H05 compound treatment 0.037 0.082386 0.1219 -0.061 0.031104 0.0446 0.188 0.22445 0.4475 0.3545 0.7608 3623627 BCB05_000125 OC[C@@H]1CCCN1/[N+](=N/Oc2cc(O\N=[N+](/[O-])\N3CCC[C@H]3CO)c(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H06 mock treatment -0.174 -0.12861 -0.1903 -0.125 -0.032896 -0.0472 0.133 0.16945 0.3379 0.0579 0.1483 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H07 compound treatment -0.208 -0.16261 -0.2406 0.167 0.2591 0.3719 0.105 0.14145 0.282 0.2387 0.4545 3623629 BCB05_000126 CNc1ccc(cc1)C(=O)Oc2cc(O/N=[N+](\[O-])/N3CCC[C@H]3CO)c(cc2[N+](=O)[O-])[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H08 mock treatment -0.267 -0.22161 -0.3279 -0.043 0.049104 0.0705 0.0 0.036445 0.0727 -0.1067 -0.3108 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H09 compound treatment -0.395 -0.34961 -0.5173 -0.333 -0.2409 -0.3458 0.286 0.32245 0.6429 -0.1271 -0.1421 3623631 BCB05_000127 OC(=O)[C@@H]1CCCN1/[N+](=N/Oc2cc(O\N=[N+](/[O-])\N3CCC[C@H]3C(=O)O)c(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H10 mock treatment 0.344 0.38939 0.5761 0.409 0.5011 0.7193 0.15 0.18645 0.3718 0.9625 0.9686 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H11 compound treatment 0.063 0.10839 0.1604 0.0 0.092104 0.1322 0.105 0.14145 0.282 0.3317 0.9469 3623633 BCB05_000128 CN(C)/[N+](=N/Oc1cc(Oc2cccc3C(=O)C=CC(=O)c23)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H12 mock treatment 0.258 0.30339 0.4489 0.211 0.3031 0.4351 -0.158 -0.12155 -0.2424 0.3704 0.5525 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H13 compound treatment 0.043 0.088386 0.1308 -0.235 -0.1429 -0.2051 -0.105 -0.068555 -0.1367 -0.1218 -0.4367 3623635 BCB05_000129 [O-][N+](=O)c1cc(ccc1O/N=[N+](\[O-])/N2CCN(CC2)c3ccccc3)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H14 mock treatment 0.083 0.12839 0.19 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.3719 0.9379 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H15 compound treatment 0.375 0.42039 0.622 0.375 0.4671 0.6705 0.125 0.16145 0.3219 0.9321 0.9613 3623637 BCB05_000130 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCCC2)nc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H16 mock treatment 0.148 0.19339 0.2861 -0.333 -0.2409 -0.3458 0.0 0.036445 0.0727 0.0075 0.0165 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H17 compound treatment 0.036 0.081386 0.1204 -0.051 0.041104 0.059 0.188 0.22445 0.4475 0.362 0.7748 3623639 BCB05_000131 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)c3ccccc3)nc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H18 mock treatment 0.16 0.20539 0.3039 0.176 0.2681 0.3849 0.125 0.16145 0.3219 0.5835 0.9947 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H19 mock treatment 0.292 0.33739 0.4992 -0.1 -0.0078959 -0.0113 -0.053 -0.016555 -0.033 0.2626 0.5248 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H20 mock treatment -0.105 -0.059614 -0.0882 -0.043 0.049104 0.0705 -0.095 -0.058555 -0.1168 -0.0776 -0.478 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H21 compound treatment -0.345 -0.29961 -0.4433 -0.3 -0.2079 -0.2984 -0.167 -0.13055 -0.2603 -0.5785 -0.9733 3623641 BCB05_000132 CN(C)/[N+](=N/Oc1ccc(cn1)[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H22 mock treatment 0.313 0.35839 0.5303 0.273 0.3651 0.5241 0.0 0.036445 0.0727 0.6507 0.8686 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H23 compound treatment -0.182 -0.13661 -0.2021 0.0 0.092104 0.1322 -0.3 -0.26355 -0.5255 -0.3438 -0.5944 3623643 BCB05_000133 CNc1ccc(cc1)C(=O)Oc2cc(O/N=[N+](\[O-])/N(C)C)c(cc2[N+](=O)[O-])[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 H24 mock treatment 0.219 0.26439 0.3912 -0.52 -0.4279 -0.6142 0.25 0.28645 0.5711 0.201 0.2172 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I01 compound treatment 0.056 0.10139 0.15 -0.25 -0.1579 -0.2267 -0.182 -0.14555 -0.2902 -0.2118 -0.5327 3623607 BCB05_000134 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I02 compound treatment -0.45 -0.40461 -0.5986 -0.389 -0.2969 -0.4262 -0.267 -0.23055 -0.4597 -0.8571 -0.9888 3623645 BCB05_000135 CO/N=[N+](\[O-])/N1CCCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I03 compound treatment -0.278 -0.23261 -0.3442 -0.333 -0.2409 -0.3458 -0.143 -0.10655 -0.2125 -0.521 -0.9791 3623607 BCB05_000136 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I04 compound treatment 0.105 0.15039 0.2225 -0.067 0.025104 0.036 0.077 0.11345 0.2262 0.2799 0.8764 3623623 BCB05_000137 CCN(CC)/[N+](=N/OCCBr)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I05 mock treatment 0.25 0.29539 0.437 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 0.267 0.5993 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I06 mock treatment 0.053 0.098386 0.1456 -0.4 -0.3079 -0.442 -0.067 -0.030555 -0.0609 -0.2063 -0.4396 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I07 compound treatment -0.368 -0.32261 -0.4773 -0.304 -0.2119 -0.3042 -0.067 -0.030555 -0.0609 -0.4864 -0.8544 3623647 BCB05_000138 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(CCC3C(=O)Nc4ccccc34)nc2c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I08 compound treatment -0.182 -0.13661 -0.2021 -0.067 0.025104 0.036 0.143 0.17945 0.3578 0.1107 0.2683 3623649 BCB05_000139 CCN(CC)/[N+](=N/OCc1ccccc1)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I09 compound treatment -0.05 -0.0046137 -0.0068 0.111 0.2031 0.2915 0.235 0.27145 0.5412 0.4769 0.7756 3623651 BCB05_000140 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4cc5ccccc5oc4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I10 compound treatment -0.1 -0.054614 -0.0808 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.1488 0.5767 3623653 BCB05_000141 COCCN(C)/[N+](=N/OC)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I11 compound treatment -0.15 -0.10461 -0.1548 -0.167 -0.074896 -0.1075 0.0 0.036445 0.0727 -0.1095 -0.542 3623612 BCB05_000142 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(Cc3cc(OC)c(OC)c(OC)c3)nc2c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I12 compound treatment 0.167 0.21239 0.3142 0.105 0.1971 0.2829 0.059 0.095445 0.1903 0.4547 0.9805 3623655 BCB05_000143 CC(C)N/[N+](=N/OCc1ccc(cc1)[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I13 compound treatment -0.158 -0.11261 -0.1666 -0.111 -0.018896 -0.0271 0.143 0.17945 0.3578 0.0947 0.2394 3623657 BCB05_000144 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4cccc5[nH]ccc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I14 compound treatment -0.35 -0.30461 -0.4507 -0.111 -0.018896 -0.0271 0.067 0.10345 0.2063 -0.1568 -0.3158 3623659 BCB05_000145 CO/N=[N+](\[O-])/NC1CCCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I15 compound treatment -0.263 -0.21761 -0.322 -0.167 -0.074896 -0.1075 -0.067 -0.030555 -0.0609 -0.2831 -0.821 3623661 BCB05_000146 CC[C@@H]1Cc2cc(nc(c3ccccc3)c2[Si](O1)(C(C)C)C(C)C)c4ccc(OC)nc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I16 compound treatment -0.211 -0.16561 -0.245 0.067 0.1591 0.2284 0.0 0.036445 0.0727 0.0323 0.0944 3623663 BCB05_000147 CC(C)N/[N+](=N/OCCBr)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I17 compound treatment -0.3 -0.25461 -0.3767 -0.062 0.030104 0.0432 0.267 0.30345 0.605 0.1568 0.2196 3623607 BCB05_000148 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I18 compound treatment -0.474 -0.42861 -0.6342 -0.187 -0.094896 -0.1362 -0.214 -0.17755 -0.354 -0.6492 -0.8785 3623665 BCB05_000149 CC(C)N1CCON=[N+]1[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I19 compound treatment -0.05 -0.0046137 -0.0068 -0.611 -0.5189 -0.7449 0.0 0.036445 0.0727 -0.392 -0.5238 3623666 BCB05_000150 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(CCOc3ccc(C)cc3)nc2c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I20 compound treatment 0.0 0.045386 0.0672 -0.062 0.030104 0.0432 0.071 0.10745 0.2142 0.1874 0.8197 3623668 BCB05_000151 COCO/N=[N+](\[O-])/NC(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I21 mock treatment -0.3 -0.25461 -0.3767 -0.588 -0.4959 -0.7118 -0.533 -0.49655 -0.9901 -1.2001 -0.9403 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I22 mock treatment 0.0 0.045386 0.0672 0.111 0.2031 0.2915 -0.067 -0.030555 -0.0609 0.1719 0.5631 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I23 compound treatment -0.619 -0.57361 -0.8487 -0.278 -0.1859 -0.2668 -0.067 -0.030555 -0.0609 -0.6792 -0.7617 3623607 BCB05_000152 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 I24 compound treatment -0.628 -0.58261 -0.862 -0.211 -0.1189 -0.1707 -0.118 -0.081555 -0.1626 -0.6901 -0.7722 3623670 BCB05_000153 CO/N=[N+](\[O-])/N(C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J01 compound treatment 0.05 0.095386 0.1411 -0.412 -0.3199 -0.4592 0.0 0.036445 0.0727 -0.1417 -0.2916 3623672 BCB05_000154 CCN(CC)C(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J02 mock treatment 0.0 0.045386 0.0672 -0.353 -0.2609 -0.3745 0.067 0.10345 0.2063 -0.0584 -0.1349 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J03 compound treatment -0.15 -0.10461 -0.1548 -0.056 0.036104 0.0518 0.188 0.22445 0.4475 0.1989 0.4176 3623674 BCB05_000155 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)C(=O)c3cccnc3)c(c1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J04 mock treatment 0.053 0.098386 0.1456 -0.5 -0.4079 -0.5855 -0.077 -0.040555 -0.0809 -0.3007 -0.494 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J05 mock treatment 0.048 0.093386 0.1382 0.0 0.092104 0.1322 0.154 0.19045 0.3797 0.3753 0.8828 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J06 mock treatment -0.273 -0.22761 -0.3368 0.059 0.1511 0.2169 0.357 0.39345 0.7845 0.3837 0.4356 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J07 compound treatment 0.095 0.14039 0.2077 0.524 0.6161 0.8844 0.067 0.10345 0.2063 0.7496 0.8047 3623676 BCB05_000156 CC(C)Cc1ccc(cc1)C(C)C(=O)N2CCN(CC2)/[N+](=N/Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J08 compound treatment -1.0 -0.95461 -1.4124 -0.812 -0.7199 -1.0334 -0.4 -0.36355 -0.7249 -1.8306 -0.9664 3623678 BCB05_000157 COc1cc2CCN3CCC[C@H]4C(=NO[C@]43c2cc1OC)c5ccc(CO)o5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J09 compound treatment 0.095 0.14039 0.2077 0.2 0.2921 0.4193 0.467 0.50345 1.0038 0.9416 0.8501 3623680 BCB05_000158 CC(C)(C)OC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J10 compound treatment -1.316 -1.2706 -1.8799 -1.353 -1.2609 -1.81 -0.786 -0.74955 -1.4945 -2.9932 -0.9953 3623682 BCB05_000159 OCc1ccc(o1)C2=NO[C@@]34[C@H]2CCN4CCc5cc6OCOc6cc53 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J11 compound treatment 0.0 0.045386 0.0672 -0.105 -0.012896 -0.0185 0.0 0.036445 0.0727 0.07 0.6958 3623684 BCB05_000160 CC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J12 compound treatment -1.31 -1.2646 -1.8711 -0.5 -0.4079 -0.5855 -0.412 -0.37555 -0.7488 -1.8506 -0.8818 3623686 BCB05_000161 OCc1ccc(o1)C2=NO[C@@]34[C@H]2CCN4CCc5sccc53 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J13 compound treatment -0.095 -0.049614 -0.0734 -0.333 -0.2409 -0.3458 0.0 0.036445 0.0727 -0.2001 -0.5544 3623688 BCB05_000162 CC(=O)Oc1ccccc1C(=O)N2CCN(CC2)/[N+](=N/Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J14 compound treatment -0.613 -0.56761 -0.8398 -0.562 -0.4699 -0.6745 -0.071 -0.034555 -0.0689 -0.9141 -0.8469 3623690 BCB05_000163 OCc1ccc(o1)C2=NO[C@@]34[C@H]2CCCN4CCc5c3[nH]c6ccccc56 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J15 compound treatment -0.364 -0.31861 -0.4714 -0.263 -0.1709 -0.2453 -0.267 -0.23055 -0.4597 -0.6792 -0.9666 3623692 BCB05_000164 CCN(CC)/[N+](=N/Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J16 compound treatment -0.722 -0.67661 -1.0011 -0.267 -0.1749 -0.2511 0.077 0.11345 0.2262 -0.5923 -0.5606 3623694 BCB05_000165 COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]4(CC(=NO4)c5ccc(CO)o5)N1Cc6ccccc6.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]4(CC(=NO4)c5ccc(CO)o5)N1Cc6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J17 compound treatment -0.381 -0.33561 -0.4966 -0.235 -0.1429 -0.2051 0.0 0.036445 0.0727 -0.3632 -0.6699 3623696 BCB05_000166 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCCC2)c(c1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J18 compound treatment -0.318 -0.27261 -0.4033 0.125 0.2171 0.3116 0.286 0.32245 0.6429 0.3182 0.3879 3623698 BCB05_000167 COc1cc2CCN3CCC[C@H]4C(=NO[C@]43c2cc1OC)c5ccccc5OCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J19 compound treatment -0.476 -0.43061 -0.6371 0.389 0.4811 0.6906 0.286 0.32245 0.6429 0.4021 0.3532 3623700 BCB05_000168 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCCCC2)c(c1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J20 compound treatment -0.45 -0.40461 -0.5986 -0.2 -0.1079 -0.1549 -0.133 -0.096555 -0.1925 -0.5462 -0.8434 3623702 BCB05_000169 OCCOc1ccccc1C2=NO[C@@]34[C@H]2CCN4CCc5cc6OCOc6cc53 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J21 mock treatment 0.286 0.33139 0.4903 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.4992 0.8603 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J22 mock treatment -0.35 -0.30461 -0.4507 -0.353 -0.2609 -0.3745 -0.2 -0.16355 -0.3261 -0.6647 -0.9912 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J23 compound treatment -0.591 -0.54561 -0.8073 -0.526 -0.4339 -0.6228 -0.437 -0.40055 -0.7987 -1.2868 -0.9935 3623704 BCB05_000170 CN(C)/[N+](=N/Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 J24 compound treatment -0.419 -0.37361 -0.5528 -0.524 -0.4319 -0.62 -0.333 -0.29655 -0.5913 -1.0185 -0.9989 3623706 BCB05_000171 OCCOc1ccccc1C2=NO[C@@]34[C@H]2CCN4CCc5sccc53 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K01 compound treatment -0.538 -0.49261 -0.7288 -0.389 -0.2969 -0.4262 -0.167 -0.13055 -0.2603 -0.8171 -0.9249 3623708 BCB05_000172 CCCCCCc1nc(cc2[C@@H](CC)O[Si](C(C)C)(C(C)C)c21)c3ccc(OC)nc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K02 compound treatment -0.143 -0.097614 -0.1444 0.125 0.2171 0.3116 0.0 0.036445 0.0727 0.1385 0.3945 3623710 BCB05_000173 CO/N=[N+](\[O-])/N(C)C1CCCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K03 compound treatment 0.048 0.093386 0.1382 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.3512 0.9045 3623712 BCB05_000174 CC[C@@H]1Cc2c(CC)c(nc(c3ccccc3)c2[Si](O1)(C(C)C)C(C)C)c4ccc(OC)nc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K04 compound treatment -0.174 -0.12861 -0.1903 0.0 0.092104 0.1322 0.286 0.32245 0.6429 0.3377 0.4941 3623714 BCB05_000175 CO/N=[N+](\[O-])/N(CC=C)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K05 compound treatment -0.591 -0.54561 -0.8073 -0.2 -0.1079 -0.1549 -0.286 -0.24955 -0.4976 -0.8428 -0.8771 3623716 BCB05_000176 CC(C)(C)OC(=O)N(CC#C)[C@H](/C=C/C1CC1)[C@@H](O)Cc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K06 compound treatment 0.083 0.12839 0.19 0.313 0.4051 0.5815 0.143 0.17945 0.3578 0.652 0.92 3623718 BCB05_000177 CC(C)N/[N+](=N/OCC=C)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K07 mock treatment 0.13 0.17539 0.2595 -0.032 0.060104 0.0863 -0.067 -0.030555 -0.0609 0.1645 0.587 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K08 mock treatment -0.286 -0.24061 -0.356 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 -0.1644 -0.4274 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K09 compound treatment -0.286 -0.24061 -0.356 -0.25 -0.1579 -0.2267 0.067 0.10345 0.2063 -0.2173 -0.4626 3623720 BCB05_000178 O[C@@H](Cc1ccccc1)[C@H]2[C@@H]3C=CCCC=C3CN2C(=O)c4ccccc4Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K10 compound treatment 0.833 0.87839 1.2996 0.15 0.2421 0.3475 0.176 0.21245 0.4236 1.1955 0.8477 3623722 BCB05_000179 CCN(CC)/[N+](=N/OCC(=O)O)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K11 compound treatment -0.708 -0.66261 -0.9804 -0.667 -0.5749 -0.8252 0.0 0.036445 0.0727 -1.0005 -0.7795 3623724 BCB05_000180 CC(C)(C)OC(=O)N1CC2=CCCC=C[C@H]2[C@@H]1[C@@H](O)Cc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K12 compound treatment -0.214 -0.16861 -0.2495 0.056 0.1481 0.2126 0.118 0.15445 0.3079 0.1565 0.348 3623726 BCB05_000181 CCOC(=O)CO/N=[N+](\[O-])/N(CC)CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K13 compound treatment -0.704 -0.65861 -0.9745 -0.158 -0.065896 -0.0946 -0.056 -0.019555 -0.039 -0.6397 -0.6529 3623728 BCB05_000182 O[C@@H](Cc1ccccc1)[C@H]2[C@@H]3C=CCCC=C3CN2C(=O)Nc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K14 compound treatment -0.227 -0.18161 -0.2687 -0.44 -0.3479 -0.4994 -0.125 -0.088555 -0.1766 -0.5454 -0.9183 3623730 BCB05_000183 CCOC(=O)N1CCN(CC1)/[N+](=N/OC)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K15 mock treatment 0.19 0.23539 0.3483 -0.118 -0.025896 -0.0372 -0.033 0.0034453 0.0069 0.1836 0.524 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K16 mock treatment -0.136 -0.090614 -0.1341 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.0898 0.3386 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K17 compound treatment -0.591 -0.54561 -0.8073 -0.062 0.030104 0.0432 0.071 0.10745 0.2142 -0.3174 -0.3796 3623732 BCB05_000184 O[C@@H](Cc1ccccc1)[C@H]2[C@@H]3C=CCCC=C3CN2CC#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K18 compound treatment 0.217 0.26239 0.3882 -0.059 0.033104 0.0475 0.077 0.11345 0.2262 0.3822 0.8459 3623734 BCB05_000185 CCCO/N=[N+](\[O-])/N(CC)CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K19 compound treatment -1.13 -1.0846 -1.6047 -0.706 -0.6139 -0.8812 -0.467 -0.43055 -0.8585 -1.9309 -0.9549 3623735 BCB05_000186 CCOC(=O)/C=C/[C@@H](Cc1ccccc1)[C@H](Nc2ccc(OC)cc2)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K20 compound treatment -0.773 -0.72761 -1.0765 -0.062 0.030104 0.0432 -0.2 -0.16355 -0.3261 -0.7849 -0.6972 3623737 BCB05_000187 CCO/N=[N+](\[O-])/N(CC)CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K21 compound treatment -0.545 -0.49961 -0.7392 -0.312 -0.2199 -0.3157 -0.437 -0.40055 -0.7987 -1.0701 -0.9444 3623738 BCB05_000188 CCOC(=O)/C=C/[C@@H](Cc1ccccc1)[C@H](N(CC#C)c2ccc(OC)cc2)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K22 compound treatment -0.458 -0.41261 -0.6105 0.235 0.3271 0.4695 0.059 0.095445 0.1903 0.0285 0.0359 3623740 BCB05_000189 CC(=O)SCCO/N=[N+](\[O-])/N1CCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K23 mock treatment -0.545 -0.49961 -0.7392 -0.611 -0.5189 -0.7449 -0.176 -0.13955 -0.2783 -1.0175 -0.9372 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 K24 mock treatment -0.25 -0.20461 -0.3027 0.105 0.1971 0.2829 0.176 0.21245 0.4236 0.2331 0.3934 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L01 compound treatment 0.261 0.30639 0.4533 -0.647 -0.5549 -0.7965 -0.444 -0.40755 -0.8126 -0.6673 -0.5448 3623742 BCB05_000190 CN1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L02 compound treatment 0.077 0.12239 0.1811 -0.059 0.033104 0.0475 -0.125 -0.088555 -0.1766 0.03 0.1167 3623744 BCB05_000191 OCCOc1ccccc1C2=NO[C@@]34[C@H]2CCCN4CCc5c3[nH]c6ccccc56 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L03 compound treatment -0.4 -0.35461 -0.5247 0.091 0.1831 0.2628 0.4 0.43645 0.8702 0.3513 0.3347 3623746 BCB05_000192 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)C(=O)OCc3ccccc3)c(c1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L04 compound treatment -1.214 -1.1686 -1.729 -0.722 -0.6299 -0.9042 -0.294 -0.25755 -0.5135 -1.8168 -0.9005 3623748 BCB05_000193 COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]4(CC(=NO4)c5ccccc5OCCO)N1Cc6ccccc6.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]4(CC(=NO4)c5ccccc5OCCO)N1Cc6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L05 compound treatment 0.071 0.11639 0.1722 -0.051 0.041104 0.059 0.125 0.16145 0.3219 0.3193 0.8635 3623750 BCB05_000194 CCCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L06 compound treatment -0.708 -0.66261 -0.9804 -0.333 -0.2409 -0.3458 -0.158 -0.12155 -0.2424 -0.9056 -0.8484 3623752 BCB05_000195 COc1cc2CCN3CCC[C@H]4C(=NO[C@]43c2cc1OC)c5cc(OC)c6oc(CO)cc6c5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L07 mock treatment -0.231 -0.18561 -0.2746 0.048 0.1401 0.2011 0.1 0.13645 0.2721 0.1146 0.2631 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L08 mock treatment -0.081 -0.035614 -0.0527 -0.05 0.042104 0.0604 0.105 0.14145 0.282 0.1673 0.5706 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L09 compound treatment 0.375 0.42039 0.622 0.048 0.1401 0.2011 0.304 0.34045 0.6788 0.8671 0.9201 3623754 BCB05_000196 CN(C)S(=O)(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L10 compound treatment -1.875 -1.8296 -2.707 -1.6 -1.5079 -2.1645 -0.55 -0.51355 -1.024 -3.4038 -0.9418 3623756 BCB05_000197 COc1cc(cc2cc(CO)oc12)C3=NO[C@@]45[C@H]3CCN5CCc6cc7OCOc7cc64 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L11 compound treatment 0.455 0.50039 0.7403 -0.043 0.049104 0.0705 0.15 0.18645 0.3718 0.6828 0.8212 3623758 BCB05_000198 CC(=O)Nc1ccc(OC(=O)N2CCN(CC2)/[N+](=N/Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])/[O-])cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L12 compound treatment -1.182 -1.1366 -1.6817 -0.92 -0.8279 -1.1884 -0.571 -0.53455 -1.0658 -2.2724 -0.98 3623760 BCB05_000199 COc1cc(cc2cc(CO)oc12)C3=NO[C@@]45[C@H]3CCN5CCc6sccc64 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L13 compound treatment 0.435 0.48039 0.7108 0.0 0.092104 0.1322 0.25 0.28645 0.5711 0.8164 0.8861 3623762 BCB05_000200 COCCOCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L14 compound treatment -0.92 -0.87461 -1.294 -0.625 -0.5329 -0.7649 -0.588 -0.55155 -1.0997 -1.8237 -0.9791 3623764 BCB05_000201 COc1cc(cc2cc(CO)oc12)C3=NO[C@@]45[C@H]3CCCN5CCc6c4[nH]c7ccccc67 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L15 mock treatment 0.032 0.077386 0.1145 -0.125 -0.032896 -0.0472 0.176 0.21245 0.4236 0.2834 0.6422 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L16 mock treatment 0.074 0.11939 0.1766 0.0 0.092104 0.1322 0.118 0.15445 0.3079 0.3561 0.94 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L17 compound treatment 0.0 0.045386 0.0672 -0.029 0.063104 0.0906 -0.067 -0.030555 -0.0609 0.0559 0.4361 3623766 BCB05_000202 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)C(=O)OCC(Cl)(Cl)Cl)c(c1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L18 compound treatment -0.667 -0.62161 -0.9197 -0.333 -0.2409 -0.3458 -0.1 -0.063555 -0.1267 -0.8038 -0.8113 3623768 BCB05_000203 COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]4(CC(=NO4)c5cc(OC)c6oc(CO)cc6c5)N1Cc7ccccc7.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]4(CC(=NO4)c5cc(OC)c6oc(CO)cc6c5)N1Cc7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L19 compound treatment -0.667 -0.62161 -0.9197 0.143 0.2351 0.3375 -0.05 -0.013555 -0.027 -0.3518 -0.3589 3623770 BCB05_000204 COCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L20 compound treatment -0.875 -0.82961 -1.2275 -0.5 -0.4079 -0.5855 -0.136 -0.099555 -0.1985 -1.1613 -0.845 3623772 BCB05_000205 COc1ccc(C2=NO[C@@]34[C@H]2CCCN4CCc5cc(OC)c(OC)cc53)c(Br)c1OCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L21 compound treatment 0.243 0.28839 0.4267 -0.208 -0.1159 -0.1664 0.125 0.16145 0.3219 0.3361 0.6005 3623774 BCB05_000206 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(CC2)/[N+](=N/Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L22 compound treatment -1.912 -1.8666 -2.7618 -1.773 -1.6809 -2.4129 -0.55 -0.51355 -1.024 -3.5788 -0.9399 3623776 BCB05_000207 COc1ccc(C2=NO[C@@]34[C@H]2CCN4CCc5cc6OCOc6cc53)c(Br)c1OCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L23 mock treatment -0.057 -0.011614 -0.0172 -0.345 -0.2529 -0.363 -0.2 -0.16355 -0.3261 -0.4078 -0.8351 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 L24 mock treatment -0.474 -0.42861 -0.6342 -0.308 -0.2159 -0.3099 0.0 0.036445 0.0727 -0.5031 -0.709 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M01 compound treatment -0.632 -0.58661 -0.8679 -0.765 -0.6729 -0.9659 -0.25 -0.21355 -0.4258 -1.3046 -0.9546 3623778 BCB05_000208 CCOC(=O)c1nc2ccc(OC)cc2cc1Cc3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M02 compound treatment -0.316 -0.27061 -0.4004 -0.444 -0.3519 -0.5051 -0.133 -0.096555 -0.1925 -0.634 -0.9424 3623779 BCB05_000209 CCN(CC)/[N+](=N/OCCSC(=O)C)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M03 compound treatment -0.684 -0.63861 -0.9449 -0.4 -0.3079 -0.442 -0.143 -0.10655 -0.2125 -0.9234 -0.8674 3623781 BCB05_000210 CCOC(=O)/C=C/[C@@H](Cc1ccccc1)[C@H](N(C(=O)c2ccco2)c3ccc(OC)cc3)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M04 compound treatment -0.278 -0.23261 -0.3442 -0.267 -0.1749 -0.2511 -0.143 -0.10655 -0.2125 -0.4663 -0.9796 3623783 BCB05_000211 CO/N=[N+](\[O-])/N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M05 compound treatment -0.35 -0.30461 -0.4507 -0.187 -0.094896 -0.1362 0.067 0.10345 0.2063 -0.2198 -0.4275 3623785 BCB05_000212 CCOC(=O)[C@@H]1[C@H]2O[C@]3(C=C2)[C@H]1[C@@H](Cc4ccccc4)[C@H](N(C3=O)c5ccc(OC)cc5)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M06 compound treatment -0.053 -0.0076137 -0.0113 -0.125 -0.032896 -0.0472 0.143 0.17945 0.3578 0.1728 0.4786 3623787 BCB05_000213 CCN(CC)/[N+](=N/OCC(=O)N(C)C)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M07 compound treatment -1.19 -1.1446 -1.6935 -0.458 -0.3659 -0.5252 -0.6 -0.56355 -1.1237 -1.9297 -0.9193 3623789 BCB05_000214 CCCCC[C@H](/C=C/C(=O)OCC)[C@H](Nc1ccc(OC)cc1)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M08 compound treatment -0.045 3.8632E-4 6.0E-4 -0.187 -0.094896 -0.1362 -0.143 -0.10655 -0.2125 -0.201 -0.7963 3623791 BCB05_000215 CCN(CC)/[N+](=N/OCOC)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M09 mock treatment -0.12 -0.074614 -0.1104 0.063 0.1551 0.2226 0.071 0.10745 0.2142 0.1885 0.5745 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M10 mock treatment -0.2 -0.15461 -0.2288 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 -0.1596 -0.5945 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M11 compound treatment -1.316 -1.2706 -1.8799 -1.111 -1.0189 -1.4626 -0.75 -0.71355 -1.4228 -2.7512 -0.9916 3623792 BCB05_000216 CCCCC[C@H](/C=C/C(=O)OCC)[C@H](N(C(=O)c1ccco1)c2ccc(OC)cc2)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M12 compound treatment -0.116 -0.070614 -0.1045 0.15 0.2421 0.3475 0.111 0.14745 0.294 0.3101 0.6639 3623794 BCB05_000217 COCO/N=[N+](\[O-])/N1CCCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M13 mock treatment -0.111 -0.065614 -0.0971 -0.056 0.036104 0.0518 -0.062 -0.025555 -0.051 -0.0555 -0.458 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M14 mock treatment -0.167 -0.12161 -0.1799 -0.167 -0.074896 -0.1075 0.067 0.10345 0.2063 -0.0469 -0.1594 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M15 compound treatment -0.389 -0.34361 -0.5084 0.533 0.6251 0.8973 0.071 0.10745 0.2142 0.3482 0.3306 3623796 BCB05_000218 CCOC(=O)/C=C/[C@@H](Cc1ccccc1[N+](=O)[O-])[C@H](Nc2ccc(OC)cc2)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M16 compound treatment -0.105 -0.059614 -0.0882 -0.176 -0.083896 -0.1204 -0.133 -0.096555 -0.1925 -0.2316 -0.9507 3623798 BCB05_000219 CO/N=[N+](\[O-])/N1CCN(CC1)C(=O)C(CCSC)NC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M17 compound treatment -0.1 -0.054614 -0.0808 0.267 0.3591 0.5155 0.03 0.066445 0.1325 0.3275 0.6083 3623800 BCB05_000220 CCCCC[C@@H]1[C@H]2[C@@H]([C@H]3O[C@@]2(C=C3)C(=O)N([C@@H]1C(=O)OCC)c4ccc(OC)cc4)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M18 compound treatment -0.3 -0.25461 -0.3767 -0.2 -0.1079 -0.1549 -0.071 -0.034555 -0.0689 -0.3467 -0.8393 3623802 BCB05_000221 CCOC(=O)N1CCN(CC1)/[N+](=N/OCOC)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M19 compound treatment 0.421 0.46639 0.69 -0.643 -0.5509 -0.7908 0.286 0.32245 0.6429 0.313 0.2543 3623804 BCB05_000222 CCOC(=O)/C=C/[C@@H](Cc1ccccc1[N+](=O)[O-])[C@H](N(C(=O)c2ccco2)c3ccc(OC)cc3)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M20 compound treatment -0.095 -0.049614 -0.0734 -0.437 -0.3449 -0.4951 0.071 0.10745 0.2142 -0.2045 -0.3757 3623806 BCB05_000223 CO/N=[N+](\[O-])/N1CCNCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M21 compound treatment -0.087 -0.041614 -0.0616 0.063 0.1551 0.2226 0.154 0.19045 0.3797 0.3122 0.7025 3623808 BCB05_000224 CCOC(=O)[C@@H]1[C@H]2O[C@]3(C=C2)[C@H]1[C@@H](Cc4ccccc4[N+](=O)[O-])[C@H](N(C3=O)c5ccc(OC)cc5)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M22 compound treatment 1.667 1.7124 1.9243 2.526 2.6181 2.1887 3.4 3.4364 3.2339 4.2417 0.9744 3623810 BCB05_000225 COCO/N=[N+](\[O-])/N1CCN(CCS)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M23 compound treatment -0.667 -0.62161 -0.9197 -0.412 -0.3199 -0.4592 -0.375 -0.33855 -0.675 -1.1858 -0.9643 3623812 BCB05_000226 COc1ccc(N[C@H]2[C@@H](Cc3ccccc3)COC2=O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 M24 compound treatment 0.04 0.085386 0.1263 0.0 0.092104 0.1322 0.111 0.14745 0.294 0.319 0.9214 3623814 BCB05_000227 COCO/N=[N+](\[O-])/N1CCN(CC1)C(=O)ON2C(=O)CCC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N01 compound treatment -0.65 -0.60461 -0.8946 -0.294 -0.2019 -0.2898 -0.111 -0.074555 -0.1487 -0.7696 -0.8084 3623816 BCB05_000228 CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)N5CCN(CC5)/[N+](=N/Oc6ccc(cc6[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N02 compound treatment -1.294 -1.2486 -1.8474 -1.125 -1.0329 -1.4827 -0.786 -0.74955 -1.4945 -2.7855 -0.9945 3623818 BCB05_000229 COc1ccc(C2=NO[C@@]34[C@H]2CCN4CCc5sccc53)c(Br)c1OCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N03 compound treatment -0.818 -0.77261 -1.1431 -0.667 -0.5749 -0.8252 -0.6 -0.56355 -1.1237 -1.7852 -0.9902 3623820 BCB05_000230 CCCCCCCCCCCCCCCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N04 compound treatment -0.895 -0.84961 -1.257 -0.437 -0.3449 -0.4951 -0.154 -0.11755 -0.2344 -1.1469 -0.8364 3623822 BCB05_000231 COc1ccc(C2=NO[C@@]34[C@H]2CCCN4CCc5c3[nH]c6ccccc56)c(Br)c1OCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N05 compound treatment -1.095 -1.0496 -1.553 -0.625 -0.5329 -0.7649 -0.286 -0.24955 -0.4976 -1.6255 -0.9025 3623824 BCB05_000232 CCCCCCCCCCCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N06 compound treatment -0.652 -0.60661 -0.8975 0.0 0.092104 0.1322 0.5 0.53645 1.0696 0.1757 0.1253 3623826 BCB05_000233 COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]4(CC(=NO4)c5ccc(OC)c(OCCO)c5Br)N1Cc6ccccc6.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]4(CC(=NO4)c5ccc(OC)c(OCCO)c5Br)N1Cc6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N07 compound treatment -0.095 -0.049614 -0.0734 0.368 0.4601 0.6605 0.133 0.16945 0.3379 0.534 0.7163 3623828 BCB05_000234 CCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N08 compound treatment -0.474 -0.42861 -0.6342 -0.267 -0.1749 -0.2511 -0.071 -0.034555 -0.0689 -0.5509 -0.8036 3623830 BCB05_000235 Oc1cccc2ccc(nc12)C3=NO[C@@]45[C@H]3CCN5CCc6sccc64 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N09 mock treatment 0.048 0.093386 0.1382 -0.056 0.036104 0.0518 -0.062 -0.025555 -0.051 0.0803 0.5142 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N10 mock treatment -0.25 -0.20461 -0.3027 -0.059 0.033104 0.0475 -0.267 -0.23055 -0.4597 -0.4128 -0.7471 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N11 compound treatment 0.136 0.18139 0.2684 -0.053 0.039104 0.0561 0.25 0.28645 0.5711 0.5171 0.8162 3623832 BCB05_000236 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)c3ccccc3)c(c1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N12 compound treatment -1.2 -1.1546 -1.7083 -0.857 -0.7649 -1.098 -0.278 -0.24155 -0.4816 -1.8983 -0.9095 3623834 BCB05_000237 Oc1cccc2ccc(nc12)C3=NO[C@@]45[C@H]3CCCN5CCc6c4[nH]c7ccccc67 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N13 mock treatment 0.105 0.15039 0.2225 -0.706 -0.6139 -0.8812 -0.412 -0.37555 -0.7488 -0.8126 -0.6901 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N14 mock treatment -0.389 -0.34361 -0.5084 -0.125 -0.032896 -0.0472 -0.067 -0.030555 -0.0609 -0.356 -0.6923 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N15 compound treatment -0.381 -0.33561 -0.4966 -0.294 -0.2019 -0.2898 -0.333 -0.29655 -0.5913 -0.7954 -0.9644 3623836 BCB05_000238 NC(=O)C1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N16 compound treatment -0.833 -0.78761 -1.1653 -0.294 -0.2019 -0.2898 -0.214 -0.17755 -0.354 -1.0445 -0.8343 3623838 BCB05_000239 COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]4(CC(=NO4)c5ccc6cccc(O)c6n5)N1Cc7ccccc7.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]4(CC(=NO4)c5ccc6cccc(O)c6n5)N1Cc7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N17 compound treatment 0.429 0.47439 0.7019 0.235 0.3271 0.4695 0.071 0.10745 0.2142 0.8 0.9183 3623840 BCB05_000240 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)c3ncccn3)c(c1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N18 compound treatment -0.636 -0.59061 -0.8738 -0.4 -0.3079 -0.442 0.286 0.32245 0.6429 -0.3885 -0.3316 3623842 BCB05_000241 CCOc1cc(ccc1OCCO)C2=NO[C@@]34[C@H]2CCCN4CCc5cc(OC)c(OC)cc53 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N19 compound treatment 0.087 0.13239 0.1959 0.381 0.4731 0.6791 0.133 0.16945 0.3379 0.7002 0.8938 3623844 BCB05_000242 COCCOCC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N20 compound treatment -1.211 -1.1656 -1.7246 -0.571 -0.4789 -0.6874 -0.4 -0.36355 -0.7249 -1.8111 -0.9087 3623846 BCB05_000243 CCOc1cc(ccc1OCCO)C2=NO[C@@]34[C@H]2CCN4CCc5cc6OCOc6cc53 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N21 compound treatment -0.19 -0.14461 -0.214 -0.176 -0.083896 -0.1204 0.118 0.15445 0.3079 -0.0153 -0.0388 3623848 BCB05_000244 COc1ccc2cc(ccc2c1)[C@H](C)C(=O)N3CCN(CC3)/[N+](=N/Oc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N22 compound treatment -1.238 -1.1926 -1.7645 -1.118 -1.0259 -1.4726 -0.667 -0.63055 -1.2573 -2.5949 -0.9905 3623850 BCB05_000245 CCOc1cc(ccc1OCCO)C2=NO[C@@]34[C@H]2CCN4CCc5sccc53 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N23 compound treatment -0.571 -0.52561 -0.7777 -0.444 -0.3519 -0.5051 -0.125 -0.088555 -0.1766 -0.8426 -0.8926 3623852 BCB05_000246 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N4CCN(CC4)/[N+](=N/Oc5ccc(cc5[N+](=O)[O-])[N+](=O)[O-])/[O-])c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 N24 compound treatment -1.179 -1.1336 -1.6772 -0.75 -0.6579 -0.9444 -0.333 -0.29655 -0.5913 -1.855 -0.9212 3623854 BCB05_000247 CCOc1cc(ccc1OCCO)C2=NO[C@@]34[C@H]2CCCN4CCc5c3[nH]c6ccccc56 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O01 compound treatment -0.75 -0.70461 -1.0425 -0.25 -0.1579 -0.2267 -0.421 -0.38455 -0.7668 -1.1754 -0.8947 3623856 BCB05_000248 COc1ccc(N[C@H]2[C@H](Cc3ccccc3)COC2=O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O02 compound treatment 0.0 0.045386 0.0672 -0.48 -0.3879 -0.5568 0.0 0.036445 0.0727 -0.2407 -0.4257 3623857 BCB05_000249 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)N1CCN(CC1)/[N+](=N/OCOC)/[O-])OC(=O)CCCCCCCCCCCCCCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O03 compound treatment 0.286 0.33139 0.4903 0.0 0.092104 0.1322 -0.032 0.0044453 0.0089 0.3645 0.7177 3623859 BCB05_000250 CC(CN1CCCC1)C(=O)c2ccc(F)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O04 compound treatment 0.273 0.31839 0.4711 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.472 0.8837 3623860 BCB05_000251 CO/N=[N+](\[O-])/N1CCN(CC1)c2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O05 compound treatment -0.5 -0.45461 -0.6726 -0.187 -0.094896 -0.1362 -0.143 -0.10655 -0.2125 -0.5896 -0.8208 3623862 BCB05_000252 CC(CN1CCOCC1)C(=O)c2ccc(cc2)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O06 compound treatment 0.545 0.59039 0.8735 0.611 0.7031 1.0093 0.071 0.10745 0.2142 1.2107 0.8956 3623863 BCB05_000253 COCCOCCOCCOCCOCCOCCOCCOC(=O)N1CCN(CC1)/[N+](=N/OCOC)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O07 compound treatment -0.696 -0.65061 -0.9626 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 -0.5353 -0.5541 3623865 BCB05_000254 CC(CN1CCCCC1)C(=O)c2ccc(F)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O08 compound treatment -0.136 -0.090614 -0.1341 -0.062 0.030104 0.0432 -0.067 -0.030555 -0.0609 -0.0876 -0.571 3623866 BCB05_000255 CO/N=[N+](\[O-])/N1CCN(CC1)C(=O)ON2C(=O)CCC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O09 compound treatment -0.043 0.0023863 0.0035 -0.059 0.033104 0.0475 0.063 0.099445 0.1983 0.144 0.7059 3623868 BCB05_000256 CCN(CC)CC(C)C(=O)c1ccc(cc1)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O10 compound treatment -0.16 -0.11461 -0.1696 -0.05 0.042104 0.0604 -0.263 -0.22655 -0.4517 -0.3238 -0.6659 3623869 BCB05_000257 CO/N=[N+](\[O-])/N1CCN(CC1)C(=O)C(C)c2ccc(CC(C)C)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O11 mock treatment 0.087 0.13239 0.1959 -0.389 -0.2969 -0.4262 0.118 0.15445 0.3079 0.0448 0.0799 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O12 mock treatment -0.414 -0.36861 -0.5454 0.1 0.1921 0.2758 0.111 0.14745 0.294 0.0141 0.0207 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O13 compound treatment -0.033 0.012386 0.0183 -0.231 -0.1389 -0.1994 0.053 0.089445 0.1783 -0.0016 -0.0058 3623871 BCB05_000258 CCNCC(C)C(=O)c1ccc(cc1)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O14 compound treatment -0.348 -0.30261 -0.4477 -0.25 -0.1579 -0.2267 -0.067 -0.030555 -0.0609 -0.4245 -0.8398 3623730 BCB05_000259 CCOC(=O)N1CCN(CC1)/[N+](=N/OC)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O15 compound treatment 0.19 0.23539 0.3483 0.067 0.1591 0.2284 0.143 0.17945 0.3578 0.5395 0.9826 3076306 BCB05_000260 CC(=O)c1ccc(cc1O)N2CCOCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O16 compound treatment 0.35 0.39539 0.585 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 0.3524 0.596 3623872 BCB05_000261 COCCOCCOCCOCCOCCOCCOCCOC(=O)N1CCN(CC1)/[N+](=N/OC)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O17 compound treatment -0.364 -0.31861 -0.4714 -0.095 -0.0028959 -0.0042 0.0 0.036445 0.0727 -0.2326 -0.4877 3623874 BCB05_000262 O=c1cc(oc(c1)c2cccc3Sc4ccccc4Sc23)N5CCOCC5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O18 compound treatment 0.304 0.34939 0.5169 -0.059 0.033104 0.0475 -0.071 -0.034555 -0.0689 0.2861 0.5464 3623875 BCB05_000263 CCOC(=O)N1CCN(CC1)/[N+](=N/OC=C)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O19 compound treatment 0.63 0.67539 0.9993 0.95 1.0421 1.4959 0.688 0.72445 1.4445 2.2746 0.9859 3623877 BCB05_000264 C[Si](C)(CN1CCCC1)Cc2ccc(F)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O20 compound treatment 0.435 0.48039 0.7108 -0.062 0.030104 0.0432 -0.067 -0.030555 -0.0609 0.4001 0.5599 3623878 BCB05_000265 CCOC(=O)N1CCN(CC1)/[N+](=N/OCCBr)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O21 compound treatment 0.625 0.67039 0.9919 0.375 0.4671 0.6705 0.563 0.59945 1.1952 1.6498 0.9752 3623880 BCB05_000266 C[Si](C)(CN1CCOCC1)Cc2ccc(F)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O22 compound treatment 0.552 0.59739 0.8839 -0.13 -0.037896 -0.0544 0.0 0.036445 0.0727 0.5208 0.5862 3623881 BCB05_000267 COCO/N=[N+](\[O-])/N1CCNCC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O23 compound treatment 0.826 0.87139 1.2893 0.667 0.7591 1.0897 1.176 1.2124 2.2298 2.6608 0.9514 3623883 BCB05_000268 CCN(CC)C[Si](C)(C)Cc1ccc(F)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 O24 compound treatment -1.074 -1.0286 -1.5219 -0.45 -0.3579 -0.5137 -0.211 -0.17455 -0.348 -1.3762 -0.8374 BCB05_000269 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P01 compound treatment 0.0 0.045386 0.0672 -0.222 -0.1299 -0.1865 -0.187 -0.15055 -0.3002 -0.2422 -0.6733 3623884 BCB05_000270 CC(C(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-])c3cccc(c3)C(=O)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P02 compound treatment -1.583 -1.5376 -2.275 -1.125 -1.0329 -1.4827 -0.75 -0.71355 -1.4228 -2.9909 -0.9756 3623886 BCB05_000271 CCOc1cc(ccc1OCCO)C2=NO[C@@]3(C2)N(Cc4ccccc4)[C@@H](Cc5c3[nH]c6ccccc56)C(=O)OC.CCOc1cc(ccc1OCCO)C2=NO[C@]3(C2)N(Cc4ccccc4)[C@@H](Cc5c3[nH]c6ccccc56)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P03 compound treatment 0.0 0.045386 0.0672 0.222 0.3141 0.4509 0.0 0.036445 0.0727 0.341 0.7388 3623888 BCB05_000272 COc1ccc2cc(ccc2c1)[C@H](C)C(=O)Oc3cc(O/N=[N+](\[O-])/N(C)C)c(cc3[N+](=O)[O-])[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P04 compound treatment -1.115 -1.0696 -1.5826 -0.684 -0.5919 -0.8496 -0.235 -0.19855 -0.3959 -1.6328 -0.8877 3623890 BCB05_000273 OCc1ccc(o1)C2=NO[C@@]34[C@H]2CCN4Cc5sccc53 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P05 compound treatment 0.107 0.15239 0.2255 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 0.202 0.8332 3623892 BCB05_000274 COCC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P06 compound treatment -0.875 -0.82961 -1.2275 -0.389 -0.2969 -0.4262 -0.235 -0.19855 -0.3959 -1.1833 -0.8712 3623894 BCB05_000275 OCCOc1ccccc1C2=NO[C@@]34[C@H]2CCN4Cc5sccc53 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P07 compound treatment -0.207 -0.16161 -0.2391 0.095 0.1871 0.2686 0.053 0.089445 0.1783 0.12 0.2989 3623896 BCB05_000276 CN(C)/[N+](=N/Oc1cc(N(C)C(=O)c2ccccc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P08 compound treatment -1.483 -1.4376 -2.127 -1.333 -1.2409 -1.7813 -0.958 -0.92155 -1.8375 -3.3173 -0.9969 3623898 BCB05_000277 COc1cc(cc2cc(CO)oc12)C3=NO[C@@]45[C@H]3CCN5Cc6sccc64 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P09 compound treatment -1.583 -1.5376 -2.275 0.04 0.1321 0.1896 0.333 0.36945 0.7366 -0.7787 -0.3246 3623900 BCB05_000278 CN(C)/[N+](=N/Oc1cc(Nc2ccc(CO)cc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P10 compound treatment -0.943 -0.89761 -1.3281 -1.13 -1.0379 -1.4899 -0.333 -0.29655 -0.5913 -1.9683 -0.9456 3623902 BCB05_000279 COc1ccc(C2=NO[C@@]34[C@H]2CCN4Cc5sccc53)c(Br)c1OCCO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P11 mock treatment -0.455 -0.40961 -0.606 -0.161 -0.068896 -0.0989 -0.091 -0.054555 -0.1088 -0.4698 -0.7533 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P12 mock treatment -0.325 -0.27961 -0.4137 -0.115 -0.022896 -0.0329 0.045 0.081445 0.1624 -0.1641 -0.3682 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P13 compound treatment -0.154 -0.10861 -0.1607 -0.2 -0.1079 -0.1549 0.0 0.036445 0.0727 -0.1402 -0.5975 3623904 BCB05_000280 CCN(CC)/[N+](=N/O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P14 compound treatment -0.417 -0.37161 -0.5498 -0.375 -0.2829 -0.4061 -0.312 -0.27555 -0.5494 -0.8691 -0.991 3623905 BCB05_000281 CCOc1cc(ccc1OCCO)C2=NO[C@@]34[C@H]2CCN4Cc5sccc53 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P15 compound treatment -0.308 -0.26261 -0.3886 0.167 0.2591 0.3719 0.176 0.21245 0.4236 0.235 0.3432 3623907 BCB05_000282 OCC1O[C@@H](O/N=[N+](\[O-])/N2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P16 mock treatment -1.1 -1.0546 -1.5604 -0.75 -0.6579 -0.9444 -0.211 -0.17455 -0.348 -1.6471 -0.887 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P17 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 3623909 BCB05_000283 CCOC(=O)N1CCN(CC1)/[N+](=N/O[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P18 mock treatment -1.56 -1.5146 -2.241 -0.941 -0.8489 -1.2186 -0.75 -0.71355 -1.4228 -2.8188 -0.9651 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P19 compound treatment 0.067 0.11239 0.1663 -0.1 -0.0078959 -0.0113 -0.1 -0.063555 -0.1267 0.0163 0.0778 3623911 BCB05_000284 CC(C)N/[N+](=N/O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P20 mock treatment -1.179 -1.1336 -1.6772 -0.905 -0.8129 -1.1669 -0.391 -0.35455 -0.7069 -2.0502 -0.9483 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P21 compound treatment -0.319 -0.27361 -0.4048 -0.348 -0.2559 -0.3673 0.043 0.079445 0.1584 -0.3543 -0.6226 3623913 BCB05_000285 CC(C)N(C)/[N+](=N/O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)/[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P22 mock treatment -2.119 -2.0736 -3.068 -1.542 -1.4499 -2.0813 -0.75 -0.71355 -1.4228 -3.7944 -0.9555 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P23 compound treatment -0.485 -0.43961 -0.6504 -0.793 -0.7009 -1.0061 -0.32 -0.28355 -0.5654 -1.2828 -0.9684 3623915 BCB05_000286 CC(C)/N=[N+](\[O-])/N(C)O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2414 P24 mock treatment -1.658 -1.6126 -2.3859 -1.464 -1.3719 -1.9693 -0.545 -0.50855 -1.014 -3.0999 -0.9522 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A01 mock treatment -0.611 -0.56561 -0.8369 -0.4 -0.3079 -0.442 -0.235 -0.19855 -0.3959 -0.9669 -0.9425 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A02 mock treatment -0.5 -0.45461 -0.6726 -0.278 -0.1859 -0.2668 -0.067 -0.030555 -0.0609 -0.5776 -0.7954 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A03 compound treatment -0.111 -0.065614 -0.0971 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.144 0.5336 3635560 CMLD6_000001 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/Cc5ccccc5)C(=O)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A04 compound treatment 0.056 0.10139 0.15 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.2571 0.9244 3635562 CMLD6_000002 CN1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A05 compound treatment -0.15 -0.10461 -0.1548 -0.2 -0.1079 -0.1549 -0.02 0.016445 0.0328 -0.1599 -0.722 3635564 CMLD6_000003 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCOC)C1=O)C(=O)N(CC(=O)OC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A06 compound treatment -0.273 -0.22761 -0.3368 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 -0.1275 -0.3673 3635566 CMLD6_000004 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A07 compound treatment 0.235 0.28039 0.4148 -0.739 -0.6469 -0.9286 0.071 0.10745 0.2142 -0.1729 -0.1664 3635568 CMLD6_000005 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC5CC5)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A08 compound treatment 0.05 0.095386 0.1411 0.333 0.4251 0.6102 0.2 0.23645 0.4714 0.706 0.9006 3635570 CMLD6_000006 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A09 compound treatment -0.105 -0.059614 -0.0882 -0.059 0.033104 0.0475 0.077 0.11345 0.2262 0.1071 0.4329 3635572 CMLD6_000007 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/Cc5ccccc5)C1=O)C(=O)N(C3=O)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A10 compound treatment -0.381 -0.33561 -0.4966 -0.263 -0.1709 -0.2453 -0.067 -0.030555 -0.0609 -0.4635 -0.8318 3635574 CMLD6_000008 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A11 compound treatment -0.526 -0.48061 -0.7111 -0.412 -0.3199 -0.4592 -0.125 -0.088555 -0.1766 -0.7776 -0.8993 3635576 CMLD6_000009 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A12 compound treatment 0.692 0.73739 1.091 0.684 0.7761 1.1141 0.667 0.70345 1.4026 2.0829 0.9931 3635578 CMLD6_000010 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccccc4)C5(CC3(C5)[C@H]2c6ccccc6)c7cccnc7)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A13 compound treatment -0.211 -0.16561 -0.245 0.0 0.092104 0.1322 -0.059 -0.022555 -0.045 -0.0911 -0.323 3635580 CMLD6_000011 C[C@@H]1[C@H]2[C@@H]([C@@H]3C[C@@H]4[C@H]([C@@H]5C3=C1C(=O)N6C(=O)O/C(=N\CCc7c[nH]c8ccccc78)/[C@]56Cc9ccccc9)C(=O)N(C4=O)c%10ccccc%10)C(=O)N(C2=O)c%11ccccc%11 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A14 compound treatment -0.1 -0.054614 -0.0808 -0.222 -0.1299 -0.1865 0.067 0.10345 0.2063 -0.0352 -0.1216 3635582 CMLD6_000012 CN1C[C@@H]2C(c3ccc(cc3)C(F)(F)F)C4(CC2(C4)[C@H]1c5ccccc5)c6ccc(C#N)cc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A15 compound treatment -0.263 -0.21761 -0.322 -0.167 -0.074896 -0.1075 -0.143 -0.10655 -0.2125 -0.3706 -0.9255 3635584 CMLD6_000013 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCOC)C1=O)C(=O)N(C3=O)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A16 compound treatment 0.0 0.045386 0.0672 0.188 0.2801 0.4021 0.143 0.17945 0.3578 0.4775 0.8803 3635586 CMLD6_000014 Clc1ccc(cn1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8ccc(C#N)cc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A17 compound treatment -0.429 -0.38361 -0.5676 -0.133 -0.040896 -0.0587 0.0 0.036445 0.0727 -0.3196 -0.5557 3635588 CMLD6_000015 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(CC(=O)OC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A18 compound treatment 0.4 0.44539 0.659 0.1 0.1921 0.2758 -0.059 -0.022555 -0.045 0.5137 0.7177 3635590 CMLD6_000016 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(Cl)nc4)C5(CC3(C5)[C@H]2c6ccccc6)c7cccnc7)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A19 compound treatment -0.308 -0.26261 -0.3886 -0.667 -0.5749 -0.8252 -0.2 -0.16355 -0.3261 -0.8891 -0.9178 3635592 CMLD6_000017 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC5CC5)C1=O)C(=O)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A20 compound treatment -0.238 -0.19261 -0.285 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 -0.1382 -0.4681 3635594 CMLD6_000018 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccc(cc6)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A21 compound treatment -0.2 -0.15461 -0.2288 -0.333 -0.2409 -0.3458 -0.2 -0.16355 -0.3261 -0.52 -0.9858 3635596 CMLD6_000019 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC5CC5)C4=O)C1=O)C(=O)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A22 compound treatment 0.286 0.33139 0.4903 -0.111 -0.018896 -0.0271 0.063 0.099445 0.1983 0.3819 0.7211 3635598 CMLD6_000020 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccc(Cl)nc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A23 mock treatment -0.053 -0.0076137 -0.0113 -0.278 -0.1859 -0.2668 0.063 0.099445 0.1983 -0.0461 -0.1386 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 A24 mock treatment -1.16 -1.1146 -1.6491 -0.474 -0.3819 -0.5482 -0.333 -0.29655 -0.5913 -1.61 -0.8771 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B01 mock treatment 0.158 0.20339 0.3009 0.0 0.092104 0.1322 0.353 0.38945 0.7765 0.6984 0.8282 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B02 mock treatment -0.526 -0.48061 -0.7111 -0.533 -0.4409 -0.6329 -0.533 -0.49655 -0.9901 -1.3476 -0.9811 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B03 compound treatment 0.818 0.86339 1.2774 0.647 0.7391 1.061 0.563 0.59945 1.1952 2.0401 0.9971 3635600 CMLD6_000021 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(cc3)N4CCOCC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B04 compound treatment -0.526 -0.48061 -0.7111 0.375 0.4671 0.6705 0.231 0.26745 0.5333 0.2844 0.2555 3635602 CMLD6_000022 O=C(CC#N)NC(=O)NCC1CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B05 compound treatment -0.429 -0.38361 -0.5676 -0.312 -0.2199 -0.3157 -0.214 -0.17755 -0.354 -0.7143 -0.9657 3635603 CMLD6_000023 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3cc(F)ccc3F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B06 compound treatment -1.0 -0.95461 -1.4124 -0.437 -0.3449 -0.4951 -0.143 -0.10655 -0.2125 -1.224 -0.8097 1042488 CMLD6_000024 Nc1cc(=O)[nH]c(=O)n1Cc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B07 compound treatment -0.783 -0.73761 -1.0913 -0.273 -0.1809 -0.2597 0.0 0.036445 0.0727 -0.738 -0.6565 3635605 CMLD6_000025 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(C)s3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B08 compound treatment -0.7 -0.65461 -0.9685 0.0 0.092104 0.1322 -0.286 -0.24955 -0.4976 -0.7701 -0.7021 3635607 CMLD6_000026 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC5CC5)C4=O)C1=O)C(=O)N(CC(=O)OC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B09 compound treatment -1.0 -0.95461 -1.4124 -0.529 -0.4369 -0.6271 -0.333 -0.29655 -0.5913 -1.5189 -0.918 3635609 CMLD6_000027 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B10 compound treatment 0.136 0.18139 0.2684 0.529 0.6211 0.8916 0.563 0.59945 1.1952 1.3598 0.8975 3635611 CMLD6_000028 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3c(F)cccc3Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B11 compound treatment -0.3 -0.25461 -0.3767 0.167 0.2591 0.3719 0.412 0.44845 0.8942 0.5135 0.4942 3635613 CMLD6_000029 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccco4)c(N)n(Cc5ccccc5)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B12 mock treatment -1.107 -1.0616 -1.5707 -0.35 -0.2579 -0.3702 -0.2 -0.16355 -0.3261 -1.3089 -0.795 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B13 compound treatment 0.3 0.34539 0.511 0.632 0.7241 1.0394 0.111 0.14745 0.294 1.0649 0.8911 3635614 CMLD6_000030 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccco4)c(N)n(CC5CC5)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B14 mock treatment 0.158 0.20339 0.3009 -0.062 0.030104 0.0432 -0.133 -0.096555 -0.1925 0.0875 0.2433 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B15 compound treatment -0.364 -0.31861 -0.4714 -0.158 -0.065896 -0.0946 -0.133 -0.096555 -0.1925 -0.4379 -0.8456 3635615 CMLD6_000031 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F)c(N)n(Cc4ccccc4)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B16 mock treatment -0.55 -0.50461 -0.7466 -0.687 -0.5949 -0.8539 -0.308 -0.27155 -0.5415 -1.2367 -0.9839 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B17 compound treatment -0.429 -0.38361 -0.5676 -0.312 -0.2199 -0.3157 -0.077 -0.040555 -0.0809 -0.5566 -0.8505 3635616 CMLD6_000032 COC(=O)CC1Oc2cc3oc4CC(C)(C)CC(=O)c4c3cc2O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B18 mock treatment -0.81 -0.76461 -1.1313 -0.687 -0.5949 -0.8539 -0.154 -0.11755 -0.2344 -1.2815 -0.892 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B19 compound treatment 0.045 0.090386 0.1337 0.217 0.3091 0.4437 0.267 0.30345 0.605 0.6827 0.8958 3635617 CMLD6_000033 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(OC)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B20 mock treatment -0.69 -0.64461 -0.9537 -0.842 -0.7499 -1.0764 -0.412 -0.37555 -0.7488 -1.6045 -0.9895 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B21 compound treatment -0.364 -0.31861 -0.4714 -0.412 -0.3199 -0.4592 -0.333 -0.29655 -0.5913 -0.8787 -0.9932 1057869 CMLD6_000034 NC(=O)NCc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B22 mock treatment -0.435 -0.38961 -0.5765 -0.263 -0.1709 -0.2453 -0.437 -0.40055 -0.7987 -0.9356 -0.9217 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B23 mock treatment -0.25 -0.20461 -0.3027 -0.105 -0.012896 -0.0185 -0.235 -0.19855 -0.3959 -0.414 -0.8302 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 B24 mock treatment -0.429 -0.38361 -0.5676 -0.35 -0.2579 -0.3702 0.0 0.036445 0.0727 -0.4995 -0.7329 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C01 mock treatment -0.571 -0.52561 -0.7777 0.318 0.4101 0.5887 0.176 0.21245 0.4236 0.1355 0.1274 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C02 mock treatment 0.0 0.045386 0.0672 -0.167 -0.074896 -0.1075 -0.286 -0.24955 -0.4976 -0.3106 -0.6049 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C03 compound treatment -0.211 -0.16561 -0.245 0.0 0.092104 0.1322 -0.143 -0.10655 -0.2125 -0.1878 -0.5362 3635619 CMLD6_000035 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/Cc5ccccc5)C(=O)N(CC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C04 compound treatment 0.095 0.14039 0.2077 0.133 0.2251 0.3231 0.0 0.036445 0.0727 0.3484 0.8913 3635621 CMLD6_000036 C(C1CCCCC1)N2C[C@@H]3C(c4ccccc4)C5(CC3(C5)[C@H]2c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C05 compound treatment -1.182 -1.1366 -1.6817 -0.4 -0.3079 -0.442 -0.214 -0.17755 -0.354 -1.4305 -0.8062 3635623 CMLD6_000037 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O/C(=N\CCOC)/[C@]4(Cc5ccccc5)[C@@H]3[C@@H]2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C06 compound treatment -0.478 -0.43261 -0.6401 0.063 0.1551 0.2226 0.0 0.036445 0.0727 -0.199 -0.292 3635625 CMLD6_000038 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4cccnc4)[C@H](c5ccccc5)C63CC2(C6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C07 compound treatment -0.3 -0.25461 -0.3767 -0.316 -0.2239 -0.3214 -0.312 -0.27555 -0.5494 -0.7203 -0.9738 3635627 CMLD6_000039 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC5CC5)C(=O)N(CC(=O)OC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C08 compound treatment -0.042 0.0033863 0.005 0.063 0.1551 0.2226 0.133 0.16945 0.3379 0.3265 0.8069 3635629 CMLD6_000040 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C09 compound treatment -0.458 -0.41261 -0.6105 -0.467 -0.3749 -0.5381 -0.105 -0.068555 -0.1367 -0.7421 -0.8993 3635631 CMLD6_000041 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C10 compound treatment 0.276 0.32139 0.4755 0.05 0.1421 0.204 -0.158 -0.12155 -0.2424 0.2524 0.4417 3635633 CMLD6_000042 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccc(Cl)nc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C11 compound treatment -0.609 -0.56361 -0.8339 -0.5 -0.4079 -0.5855 0.059 0.095445 0.1903 -0.7096 -0.6846 3635635 CMLD6_000043 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C(=O)N(CC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C12 compound treatment 0.885 0.93039 1.3766 0.75 0.8421 1.2088 0.526 0.56245 1.1215 2.1401 0.9964 3635637 CMLD6_000044 C(N1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6cccnc6)c7ccc(cc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C13 compound treatment -0.15 -0.10461 -0.1548 -0.167 -0.074896 -0.1075 0.188 0.22445 0.4475 0.1069 0.2202 3635639 CMLD6_000045 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C1=O)C(=O)N(C3=O)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C14 compound treatment 0.174 0.21939 0.3246 -0.067 0.025104 0.036 -0.214 -0.17755 -0.354 0.0038 0.0079 3635641 CMLD6_000046 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7ccc(C#N)cc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C15 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 3635643 CMLD6_000047 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCOC)C(=O)N(CC(=O)OC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C16 compound treatment 0.714 0.75939 1.1236 0.333 0.4251 0.6102 0.071 0.10745 0.2142 1.1247 0.8675 3635645 CMLD6_000048 CN1C[C@@H]2C(c3ccc(cc3)C(F)(F)F)C4(CC2(C4)[C@H]1c5ccccc5)c6cccnc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C17 compound treatment -0.826 -0.78061 -1.155 -0.37 -0.2779 -0.3989 -0.143 -0.10655 -0.2125 -1.0198 -0.8223 3635647 CMLD6_000049 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C18 compound treatment 0.318 0.36339 0.5376 0.533 0.6251 0.8973 0.2 0.23645 0.4714 1.1007 0.9593 3635649 CMLD6_000050 Clc1ccc(cn1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8cccnc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C19 compound treatment -0.8 -0.75461 -1.1165 0.0 0.092104 0.1322 0.063 0.099445 0.1983 -0.4538 -0.3975 3635651 CMLD6_000051 CCN1C(=O)[C@@H]2C[C@H]3[C@@H]4[C@H]([C@@H](C)C5=C3[C@@H]([C@@H]2C1=O)[C@]/6(C)N(C(=O)O\C6=N/CC7CC7)C5=O)C(=O)N(CC)C4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C20 compound treatment -0.2 -0.15461 -0.2288 -0.118 -0.025896 -0.0372 -0.125 -0.088555 -0.1766 -0.2555 -0.8769 3635653 CMLD6_000052 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C21 compound treatment 0.24 0.28539 0.4222 -0.588 -0.4959 -0.7118 -0.44 -0.40355 -0.8046 -0.6318 -0.5473 3635655 CMLD6_000053 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)N(CC5CC5)C(=O)[C@]4(Cc6ccccc6)[C@@H]3[C@@H]2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C22 compound treatment -0.679 -0.63361 -0.9375 0.158 0.2501 0.359 -0.167 -0.13055 -0.2603 -0.4843 -0.467 3635657 CMLD6_000054 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C23 mock treatment -0.143 -0.097614 -0.1444 -0.444 -0.3519 -0.5051 -0.059 -0.022555 -0.045 -0.401 -0.7605 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 C24 mock treatment -1.296 -1.2506 -1.8503 -1.211 -1.1189 -1.6061 -0.636 -0.59955 -1.1955 -2.6858 -0.9852 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D01 mock treatment -1.25 -1.2046 -1.7823 -0.684 -0.5919 -0.8496 -0.5 -0.46355 -0.9243 -2.0532 -0.9418 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D02 mock treatment -0.615 -0.56961 -0.8428 -0.647 -0.5549 -0.7965 -0.4 -0.36355 -0.7249 -1.365 -0.9981 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D03 compound treatment -1.296 -1.2506 -1.8503 -0.737 -0.6449 -0.9257 -0.333 -0.29655 -0.5913 -1.9442 -0.9035 3635659 CMLD6_000055 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(Cl)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D04 compound treatment -1.611 -1.5656 -2.3164 -1.083 -0.9909 -1.4224 -0.522 -0.48555 -0.9681 -2.7176 -0.9418 3635661 CMLD6_000056 CN(C)/C=N/c1cc(=O)n(Cc2ccccc2)c(=O)n1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D05 compound treatment -0.92 -0.87461 -1.294 -0.389 -0.2969 -0.4262 -0.133 -0.096555 -0.1925 -1.1043 -0.8026 3635663 CMLD6_000057 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3cc(OC)cc(OC)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D06 compound treatment -0.615 -0.56961 -0.8428 -0.444 -0.3519 -0.5051 -0.312 -0.27555 -0.5494 -1.0954 -0.9731 3635665 CMLD6_000058 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCOC)C(=O)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D07 compound treatment -1.552 -1.5066 -2.2291 -0.85 -0.7579 -1.0879 -0.5 -0.46355 -0.9243 -2.4487 -0.9251 3635667 CMLD6_000059 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3cccc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D08 compound treatment -0.806 -0.76061 -1.1254 -0.818 -0.7259 -1.042 -0.783 -0.74655 -1.4886 -2.1107 -0.9876 3635669 CMLD6_000060 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC5CC5)C4=O)C1=O)C(=O)N(C3=O)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D09 compound treatment -1.244 -1.1986 -1.7734 -1.174 -1.0819 -1.553 -0.5 -0.46355 -0.9243 -2.4541 -0.9692 3635671 CMLD6_000061 COc1c(O)c(O)cc2c1oc3c2c(=O)oc4ccc(C)cc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D10 compound treatment -0.87 -0.82461 -1.2201 -0.885 -0.7929 -1.1382 -0.136 -0.099555 -0.1985 -1.4761 -0.8785 3635672 CMLD6_000062 COC(=O)[C@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3c(F)cccc3Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D11 compound treatment -0.361 -0.31561 -0.467 -0.133 -0.040896 -0.0587 0.087 0.12345 0.2461 -0.1614 -0.3039 3635673 CMLD6_000063 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C(F)(F)F)c(=O)n(Cc4ccccc4)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D12 mock treatment -1.783 -1.7376 -2.5709 -1.586 -1.4939 -2.1444 -0.913 -0.87655 -1.7478 -3.7315 -0.988 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D13 compound treatment -0.154 -0.10861 -0.1607 -0.278 -0.1859 -0.2668 0.0 0.036445 0.0727 -0.2049 -0.6406 3635674 CMLD6_000064 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccccc4)c(=O)n(C)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D14 mock treatment -0.615 -0.56961 -0.8428 -0.412 -0.3199 -0.4592 -0.4 -0.36355 -0.7249 -1.1702 -0.9729 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D15 compound treatment -0.893 -0.84761 -1.2541 -0.737 -0.6449 -0.9257 -0.278 -0.24155 -0.4816 -1.5366 -0.9418 1364812 CMLD6_000065 Oc1cc2oc3c(c(=O)oc4ccccc34)c2cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D16 mock treatment -1.526 -1.4806 -2.1906 -1.208 -1.1159 -1.6018 -0.407 -0.37055 -0.7388 -2.6162 -0.9302 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D17 compound treatment -1.103 -1.0576 -1.5648 -0.556 -0.4639 -0.6659 0.118 0.15445 0.3079 -1.1101 -0.6423 3635675 CMLD6_000066 CC(NC(=O)c1ccccc1)C(=O)OC(C)C#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D18 mock treatment -0.163 -0.11761 -0.174 -0.722 -0.6299 -0.9042 -0.235 -0.19855 -0.3959 -0.8511 -0.8491 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D19 compound treatment -0.414 -0.36861 -0.5454 -0.174 -0.081896 -0.1176 -0.048 -0.011555 -0.023 -0.3961 -0.7093 3635676 CMLD6_000067 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(Cl)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D20 mock treatment -0.811 -0.76561 -1.1328 -0.864 -0.7719 -1.108 -0.458 -0.42155 -0.8405 -1.779 -0.9918 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D21 compound treatment -1.132 -1.0866 -1.6077 -0.783 -0.6909 -0.9918 -0.25 -0.21355 -0.4258 -1.7466 -0.902 3635678 CMLD6_000068 CN(C)/C=N/c1cc(=O)[nH]c(=O)n1Cc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D22 mock treatment 0.122 0.16739 0.2477 -0.552 -0.4599 -0.6602 -0.042 -0.0055547 -0.0111 -0.2446 -0.3468 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D23 mock treatment -0.551 -0.50561 -0.7481 -1.5 -1.4079 -2.021 -0.773 -0.73655 -1.4686 -2.4466 -0.9382 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 D24 mock treatment -0.378 -0.33261 -0.4921 -0.677 -0.5849 -0.8396 -0.391 -0.35455 -0.7069 -1.177 -0.9785 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E01 mock treatment -0.211 -0.16561 -0.245 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 -0.1152 -0.4481 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E02 mock treatment -0.526 -0.48061 -0.7111 -0.444 -0.3519 -0.5051 -0.133 -0.096555 -0.1925 -0.8133 -0.9106 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E03 compound treatment -0.316 -0.27061 -0.4004 -0.187 -0.094896 -0.1362 -0.143 -0.10655 -0.2125 -0.4325 -0.9138 3635680 CMLD6_000069 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/Cc5ccccc5)C(=O)N(C3=O)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E04 compound treatment -0.105 -0.059614 -0.0882 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 0.016 0.1308 3635682 CMLD6_000070 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccccc4)C5(CC3(C5)[C@H]2c6ccccc6)c7ccccc7)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E05 compound treatment -0.4 -0.35461 -0.5247 -0.187 -0.094896 -0.1362 -0.111 -0.074555 -0.1487 -0.4674 -0.8315 3635684 CMLD6_000071 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCOC)C1=O)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E06 compound treatment 0.591 0.63639 0.9416 -0.211 -0.1189 -0.1707 -0.167 -0.13055 -0.2603 0.2948 0.2973 3635686 CMLD6_000072 CN1C[C@@H]2C(c3ccc(Cl)nc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E07 compound treatment -0.263 -0.21761 -0.322 -0.913 -0.8209 -1.1784 -0.067 -0.030555 -0.0609 -0.9014 -0.737 3635688 CMLD6_000073 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC6CC6)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E08 compound treatment 0.364 0.40939 0.6057 0.105 0.1971 0.2829 -0.067 -0.030555 -0.0609 0.4779 0.7119 3635690 CMLD6_000074 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E09 compound treatment -0.6 -0.55461 -0.8206 -0.471 -0.3789 -0.5439 -0.267 -0.23055 -0.4597 -1.0532 -0.9693 3635692 CMLD6_000075 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E10 compound treatment 0.333 0.37839 0.5598 0.111 0.2031 0.2915 0.133 0.16945 0.3379 0.6866 0.959 3635694 CMLD6_000076 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E11 compound treatment -0.474 -0.42861 -0.6342 -0.278 -0.1859 -0.2668 0.0 0.036445 0.0727 -0.4782 -0.6913 3635696 CMLD6_000077 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O/C(=N\CCc5c[nH]c6ccccc56)/[C@]4(C)[C@@H]3[C@@H]2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E12 compound treatment 0.64 0.68539 1.0141 0.737 0.8291 1.1901 0.389 0.42545 0.8483 1.7624 0.9907 3635698 CMLD6_000078 C(N1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6cccnc6)c7cccnc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E13 compound treatment -0.722 -0.67661 -1.0011 -0.421 -0.3289 -0.4721 -0.25 -0.21355 -0.4258 -1.0964 -0.9245 3635700 CMLD6_000079 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C(=O)N(CC(=O)OC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E14 compound treatment -0.053 -0.0076137 -0.0113 -0.111 -0.018896 -0.0271 -0.067 -0.030555 -0.0609 -0.0573 -0.8478 3635702 CMLD6_000080 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(cc4)C(F)(F)F)C5(CC3(C5)[C@H]2c6ccccc6)c7ccc(C#N)cc7)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E15 compound treatment -0.474 -0.42861 -0.6342 -0.353 -0.2609 -0.3745 -0.125 -0.088555 -0.1766 -0.6843 -0.9035 3635704 CMLD6_000081 COCC/N=C/1\OC(=O)N2C(=O)C3=C4[C@@H](C[C@@H]5[C@H]([C@H]4[C@]21Cc6ccccc6)C(=O)N(CC(=O)OC)C5=O)[C@@H]7[C@H]([C@H]3C)C(=O)N(CC(=O)OC)C7=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E16 compound treatment 0.053 0.098386 0.1456 0.133 0.2251 0.3231 0.0 0.036445 0.0727 0.3126 0.8639 3635706 CMLD6_000082 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7cccnc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E17 compound treatment -0.474 -0.42861 -0.6342 -0.125 -0.032896 -0.0472 0.067 0.10345 0.2063 -0.2743 -0.4103 3635708 CMLD6_000083 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E18 compound treatment 0.15 0.19539 0.2891 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 0.1321 0.3554 3635710 CMLD6_000084 Clc1ccc(cn1)C2[C@H]3CN(Cc4cccnc4)[C@H](c5ccccc5)C63CC2(C6)c7cccnc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E19 compound treatment -0.5 -0.45461 -0.6726 0.0 0.092104 0.1322 -0.214 -0.17755 -0.354 -0.5164 -0.6693 3635712 CMLD6_000085 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC5CC5)C1=O)C(=O)N(C3=O)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E20 compound treatment -0.182 -0.13661 -0.2021 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.0505 0.1654 3635714 CMLD6_000086 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E21 compound treatment -0.636 -0.59061 -0.8738 -0.412 -0.3199 -0.4592 -0.4 -0.36355 -0.7249 -1.1881 -0.9701 3635716 CMLD6_000087 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC5CC5)C4=O)C1=O)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E22 compound treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 -0.067 -0.030555 -0.0609 0.1288 0.548 3635718 CMLD6_000088 Clc1ccc(cn1)C2[C@H]3CN([C@H](c4ccccc4)C53CC2(C5)c6ccc(C#N)cc6)P(=O)(c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E23 mock treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.3591 0.8821 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 E24 mock treatment -0.087 -0.041614 -0.0616 -0.053 0.039104 0.0561 0.0 0.036445 0.0727 0.0388 0.3511 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F01 mock treatment -0.05 -0.0046137 -0.0068 1.059 1.1511 1.6069 0.688 0.72445 1.4445 1.7578 0.8135 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F02 mock treatment -0.7 -0.65461 -0.9685 -0.36 -0.2679 -0.3846 -0.25 -0.21355 -0.4258 -1.027 -0.9123 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F03 compound treatment -0.409 -0.36361 -0.538 -0.211 -0.1189 -0.1707 -0.333 -0.29655 -0.5913 -0.7505 -0.9182 3635720 CMLD6_000089 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(cc3)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F04 compound treatment -0.75 -0.70461 -1.0425 -0.375 -0.2829 -0.4061 0.0 0.036445 0.0727 -0.7944 -0.7085 3635722 CMLD6_000090 Cn1c(=O)cc(N)n(Cc2ccccc2)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F05 compound treatment -0.333 -0.28761 -0.4255 -0.2 -0.1079 -0.1549 -0.143 -0.10655 -0.2125 -0.4578 -0.9152 3635723 CMLD6_000091 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1CC(c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F06 compound treatment -0.476 -0.43061 -0.6371 -0.25 -0.1579 -0.2267 0.071 0.10745 0.2142 -0.375 -0.5287 3635725 CMLD6_000092 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CCOC)C1=O)C(=O)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F07 compound treatment -1.0 -0.95461 -1.4124 -0.458 -0.3659 -0.5252 -0.25 -0.21355 -0.4258 -1.3645 -0.8714 3635727 CMLD6_000093 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1C/C=C/c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F08 compound treatment -0.971 -0.92561 -1.3695 -0.682 -0.5899 -0.8468 -0.4 -0.36355 -0.7249 -1.6981 -0.9617 3635607 CMLD6_000094 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC5CC5)C4=O)C1=O)C(=O)N(CC(=O)OC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F09 compound treatment -0.435 -0.38961 -0.5765 -0.278 -0.1859 -0.2668 -0.187 -0.15055 -0.3002 -0.6602 -0.9397 3635729 CMLD6_000095 COC(=O)CC1Oc2cc3oc4c(c(=O)oc5ccccc45)c3cc2O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F10 compound treatment -0.391 -0.34561 -0.5114 -0.1 -0.0078959 -0.0113 -0.187 -0.15055 -0.3002 -0.4751 -0.8011 3635730 CMLD6_000096 CCCN1[C@@H](C[C@@H]2CC[C@@H](O)C[C@@H]21)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F11 compound treatment -0.286 -0.24061 -0.356 -0.211 -0.1189 -0.1707 0.0 0.036445 0.0727 -0.2621 -0.653 3635732 CMLD6_000097 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccccc4)c(=O)n(Cc5ccccc5)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F12 mock treatment -1.1 -1.0546 -1.5604 -0.476 -0.3839 -0.5511 -0.25 -0.21355 -0.4258 -1.4649 -0.8573 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F13 compound treatment -0.053 -0.0076137 -0.0113 0.111 0.2031 0.2915 0.059 0.095445 0.1903 0.2717 0.78 3635733 CMLD6_000098 CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccccc4)c(=O)n(C)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F14 mock treatment -0.222 -0.17661 -0.2613 -0.556 -0.4639 -0.6659 -0.333 -0.29655 -0.5913 -0.8767 -0.9446 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F15 compound treatment -0.053 -0.0076137 -0.0113 0.0 0.092104 0.1322 0.143 0.17945 0.3578 0.2764 0.7243 3635734 CMLD6_000099 COc1c(O)c(O)cc2c1oc3c2c(=O)oc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F16 mock treatment 0.0 0.045386 0.0672 -0.375 -0.2829 -0.4061 -0.067 -0.030555 -0.0609 -0.2309 -0.5548 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F17 compound treatment -0.238 -0.19261 -0.285 -0.312 -0.2199 -0.3157 -0.187 -0.15055 -0.3002 -0.5201 -0.9991 3635735 CMLD6_000100 OC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F18 mock treatment -0.429 -0.38361 -0.5676 -0.588 -0.4959 -0.7118 -0.267 -0.23055 -0.4597 -1.0041 -0.9845 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F19 compound treatment 0.333 0.37839 0.5598 0.056 0.1481 0.2126 0.067 0.10345 0.2063 0.5651 0.8921 3635736 CMLD6_000101 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(C)s3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F20 mock treatment -0.45 -0.40461 -0.5986 -0.667 -0.5749 -0.8252 -0.333 -0.29655 -0.5913 -1.1635 -0.9872 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F21 compound treatment -0.143 -0.097614 -0.1444 -0.278 -0.1859 -0.2668 -0.267 -0.23055 -0.4597 -0.5029 -0.9129 3635738 CMLD6_000102 OC(=O)c1cc(nc2ccccc12)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F22 mock treatment -0.476 -0.43061 -0.6371 -0.5 -0.4079 -0.5855 -0.4 -0.36355 -0.7249 -1.1244 -0.9961 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F23 mock treatment -0.421 -0.37561 -0.5557 -0.412 -0.3199 -0.4592 -0.067 -0.030555 -0.0609 -0.6211 -0.8586 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 F24 mock treatment -0.64 -0.59461 -0.8798 -0.526 -0.4339 -0.6228 -0.353 -0.31655 -0.6312 -1.2319 -0.9862 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G01 mock treatment -0.75 -0.70461 -1.0425 -0.267 -0.1749 -0.2511 -0.25 -0.21355 -0.4258 -0.9927 -0.8604 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G02 mock treatment -0.045 3.8632E-4 6.0E-4 0.467 0.5591 0.8026 0.0 0.036445 0.0727 0.5056 0.6275 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G03 compound treatment -0.15 -0.10461 -0.1548 0.071 0.1631 0.2341 -0.071 -0.034555 -0.0689 0.006 0.0209 3635739 CMLD6_000103 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/Cc5ccccc5)C(=O)N(CC(=O)OC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G04 compound treatment -0.773 -0.72761 -1.0765 -0.6 -0.5079 -0.7291 -0.143 -0.10655 -0.2125 -1.1651 -0.8844 3635741 CMLD6_000104 C(N1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccccc6)c7ccc(cc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G05 compound treatment -0.773 -0.72761 -1.0765 -0.25 -0.1579 -0.2267 -0.143 -0.10655 -0.2125 -0.8751 -0.781 3635743 CMLD6_000105 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G06 compound treatment -0.238 -0.19261 -0.285 0.133 0.2251 0.3231 0.143 0.17945 0.3578 0.2286 0.4082 3635745 CMLD6_000106 Clc1ccc(cn1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G07 compound treatment -0.68 -0.63461 -0.9389 -0.312 -0.2199 -0.3157 0.0 0.036445 0.0727 -0.6824 -0.687 3635747 CMLD6_000107 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC6CC6)C(=O)N(CC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G08 compound treatment 0.556 0.60139 0.8898 0.063 0.1551 0.2226 0.188 0.22445 0.4475 0.9006 0.8825 3635749 CMLD6_000108 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G09 compound treatment -0.348 -0.30261 -0.4477 -0.412 -0.3199 -0.4592 -0.391 -0.35455 -0.7069 -0.9318 -0.9762 3635751 CMLD6_000109 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(CC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G10 compound treatment 0.52 0.56539 0.8365 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.6013 0.7073 3635753 CMLD6_000110 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G11 compound treatment -1.077 -1.0316 -1.5263 -0.667 -0.5749 -0.8252 -0.056 -0.019555 -0.039 -1.3802 -0.7952 3635755 CMLD6_000111 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C1=O)C(=O)N(CC(=O)OC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G12 compound treatment -0.767 -0.72161 -1.0677 -0.667 -0.5749 -0.8252 -0.13 -0.093555 -0.1865 -1.2006 -0.8813 3635757 CMLD6_000112 CN1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccc(C#N)cc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G13 compound treatment -0.516 -0.47061 -0.6963 -0.444 -0.3519 -0.5051 -0.222 -0.18555 -0.37 -0.9073 -0.9689 3635759 CMLD6_000113 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C1=O)C(=O)N(CC(=O)OC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G14 compound treatment -0.263 -0.21761 -0.322 -0.333 -0.2409 -0.3458 -0.19 -0.15355 -0.3062 -0.5623 -0.9987 3635761 CMLD6_000114 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8ccc(C#N)cc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G15 compound treatment -0.06 -0.014614 -0.0216 -0.353 -0.2609 -0.3745 0.0 0.036445 0.0727 -0.1867 -0.4887 3635763 CMLD6_000115 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCOC)C(=O)N(CC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G16 compound treatment 0.455 0.50039 0.7403 0.5 0.5921 0.8499 0.214 0.25045 0.4994 1.2065 0.9786 3635765 CMLD6_000116 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(cc4)C(F)(F)F)C5(CC3(C5)[C@H]2c6ccccc6)c7cccnc7)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G17 compound treatment -0.476 -0.43061 -0.6371 -0.187 -0.094896 -0.1362 -0.071 -0.034555 -0.0689 -0.4863 -0.7422 3635767 CMLD6_000117 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)N(Cc5ccccc5)C(=O)[C@]4(Cc6ccccc6)[C@@H]3[C@@H]2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G18 compound treatment 0.0 0.045386 0.0672 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.1082 0.9854 3635769 CMLD6_000118 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G19 compound treatment -0.348 -0.30261 -0.4477 -0.45 -0.3579 -0.5137 -0.125 -0.088555 -0.1766 -0.6571 -0.9334 3635771 CMLD6_000119 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CC6CC6)C1=O)C(=O)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G20 compound treatment -0.436 -0.39061 -0.5779 -0.5 -0.4079 -0.5855 -0.333 -0.29655 -0.5913 -1.0131 -1.0 3635773 CMLD6_000120 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccc(cc8)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G21 compound treatment -1.095 -1.0496 -1.553 -0.882 -0.7899 -1.1339 -0.75 -0.71355 -1.4228 -2.3727 -0.9919 3635775 CMLD6_000121 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G22 compound treatment -0.5 -0.45461 -0.6726 -0.222 -0.1299 -0.1865 0.063 0.099445 0.1983 -0.3815 -0.5258 3635777 CMLD6_000122 COC(=O)c1cccc(C#CC(NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G23 mock treatment -0.333 -0.28761 -0.4255 -0.8 -0.7079 -1.0162 -0.235 -0.19855 -0.3959 -1.0609 -0.9063 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 G24 mock treatment -1.571 -1.5256 -2.2572 -1.0 -0.9079 -1.3032 -0.944 -0.90755 -1.8096 -3.1004 -0.9771 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H01 mock treatment -1.4 -1.3546 -2.0042 -0.737 -0.6449 -0.9257 -0.588 -0.55155 -1.0997 -2.3265 -0.9433 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H02 mock treatment -0.269 -0.22361 -0.3308 -0.208 -0.1159 -0.1664 0.214 0.25045 0.4994 0.0012 0.002 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H03 compound treatment -0.714 -0.66861 -0.9892 -0.421 -0.3289 -0.4721 -0.3 -0.26355 -0.5255 -1.1471 -0.9437 3635778 CMLD6_000123 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(cc3)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H04 compound treatment -1.278 -1.2326 -1.8237 -1.16 -1.0679 -1.5329 -0.517 -0.48055 -0.9582 -2.4912 -0.9701 3635780 CMLD6_000124 Nc1cc(=O)[nH]c(=O)n1CC2CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H05 compound treatment 0.4 0.44539 0.659 -0.333 -0.2409 -0.3458 -0.529 -0.49255 -0.9821 -0.3862 -0.3134 3635781 CMLD6_000125 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(cc3)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H06 compound treatment 0.566 0.61139 0.9046 -0.167 -0.074896 -0.1075 0.1 0.13645 0.2721 0.6173 0.6493 3635782 CMLD6_000126 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCOC)C(=O)N(CC(=O)OC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H07 compound treatment -0.6 -0.55461 -0.8206 -0.696 -0.6039 -0.8669 -0.429 -0.39255 -0.7827 -1.4261 -0.9991 3635784 CMLD6_000127 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3cc(F)ccc3F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H08 compound treatment -1.35 -1.3046 -1.9302 -1.261 -1.1689 -1.6779 -0.72 -0.68355 -1.3629 -2.8701 -0.9903 3635785 CMLD6_000128 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(Cc5ccccc5)C4=O)C1=O)C(=O)N(C3=O)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H09 compound treatment -0.944 -0.89861 -1.3295 -0.44 -0.3479 -0.4994 -0.276 -0.23955 -0.4776 -1.3317 -0.8887 3635787 CMLD6_000129 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C4CC4)c(=O)n(C)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H10 compound treatment -0.217 -0.17161 -0.2539 -0.8 -0.7079 -1.0162 0.042 0.078445 0.1564 -0.643 -0.6071 3635788 CMLD6_000130 COC(=O)[C@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3c(F)cccc3Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H11 compound treatment -0.5 -0.45461 -0.6726 -0.211 -0.1189 -0.1707 -0.227 -0.19055 -0.3799 -0.7062 -0.8927 3635789 CMLD6_000131 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F)c(N)n(CC4CC4)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H12 mock treatment -1.444 -1.3986 -2.0693 -1.406 -1.3139 -1.886 -0.652 -0.61555 -1.2274 -2.9922 -0.9788 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H13 compound treatment 1.522 1.5674 1.8577 1.333 1.4251 1.7652 0.833 0.86945 1.7336 3.0926 0.9996 3635790 CMLD6_000132 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccco4)c(=O)n(C)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H14 mock treatment -0.8 -0.75461 -1.1165 -0.235 -0.1429 -0.2051 -0.25 -0.21355 -0.4258 -1.0089 -0.8321 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H15 compound treatment 1.056 1.1014 1.5869 1.857 1.9491 1.9902 0.071 0.10745 0.2142 2.189 0.8569 3635791 CMLD6_000133 Cc1c(O)c(O)cc2c1oc3c2c(=O)oc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H16 mock treatment -0.364 -0.31861 -0.4714 -0.5 -0.4079 -0.5855 -0.214 -0.17755 -0.354 -0.8146 -0.9804 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H17 compound treatment -0.304 -0.25861 -0.3826 -0.333 -0.2409 -0.3458 -0.071 -0.034555 -0.0689 -0.4603 -0.8847 3635792 CMLD6_000134 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(Cl)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H18 mock treatment -0.095 -0.049614 -0.0734 -0.467 -0.3749 -0.5381 -0.308 -0.27155 -0.5415 -0.6657 -0.868 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H19 compound treatment -0.625 -0.57961 -0.8576 -0.647 -0.5549 -0.7965 -0.25 -0.21355 -0.4258 -1.2008 -0.9642 3635793 CMLD6_000135 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1CC3CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H20 mock treatment -0.769 -0.72361 -1.0706 -1.0 -0.9079 -1.3032 -0.687 -0.65055 -1.2971 -2.1195 -0.9961 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H21 compound treatment -0.478 -0.43261 -0.6401 -0.625 -0.5329 -0.7649 -0.318 -0.28155 -0.5614 -1.1353 -0.9919 1260538 CMLD6_000136 OC(=O)c1cc(nc2ccccc12)c3ccco3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H22 mock treatment -0.308 -0.26261 -0.3886 -0.158 -0.065896 -0.0946 0.167 0.20345 0.4056 -0.0447 -0.0785 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H23 mock treatment -0.52 -0.47461 -0.7022 -1.053 -0.9609 -1.3793 -0.778 -0.74155 -1.4786 -2.0554 -0.9602 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 H24 mock treatment -1.467 -1.4216 -2.1034 -1.238 -1.1459 -1.6449 -0.667 -0.63055 -1.2573 -2.8899 -0.9792 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I01 mock treatment -0.263 -0.21761 -0.322 -0.35 -0.2579 -0.3702 -0.235 -0.19855 -0.3959 -0.6282 -0.9964 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I02 mock treatment -0.368 -0.32261 -0.4773 -0.167 -0.074896 -0.1075 -0.267 -0.23055 -0.4597 -0.6031 -0.8983 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I03 compound treatment -0.316 -0.27061 -0.4004 -0.312 -0.2199 -0.3157 -0.062 -0.025555 -0.051 -0.4428 -0.8642 3635795 CMLD6_000137 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC(=O)OC)C(=O)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I04 compound treatment 0.0 0.045386 0.0672 0.067 0.1591 0.2284 0.0 0.036445 0.0727 0.2126 0.8541 3635797 CMLD6_000138 C(N1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccccc6)c7cccnc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I05 compound treatment -0.2 -0.15461 -0.2288 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 -0.0652 -0.2672 3635799 CMLD6_000139 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC(=O)OC)C(=O)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I06 compound treatment -0.05 -0.0046137 -0.0068 0.063 0.1551 0.2226 0.0 0.036445 0.0727 0.1666 0.7109 3635801 CMLD6_000140 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(Cl)nc4)C5(CC3(C5)[C@H]2c6ccccc6)c7ccccc7)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I07 compound treatment 0.048 0.093386 0.1382 0.235 0.3271 0.4695 0.0 0.036445 0.0727 0.3928 0.7939 3635803 CMLD6_000141 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC6CC6)C(=O)N(C3=O)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I08 compound treatment 0.083 0.12839 0.19 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 0.1244 0.5956 3635805 CMLD6_000142 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccc(cc6)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I09 compound treatment -0.348 -0.30261 -0.4477 -0.556 -0.4639 -0.6659 -0.333 -0.29655 -0.5913 -0.9843 -0.9875 3635807 CMLD6_000143 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O/C(=N\CC(=O)OC)/[C@]4(C)[C@@H]3[C@@H]2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I10 compound treatment -0.053 -0.0076137 -0.0113 0.176 0.2681 0.3849 0.133 0.16945 0.3379 0.4108 0.8019 3635809 CMLD6_000144 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccc(Cl)nc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I11 compound treatment -0.684 -0.63861 -0.9449 -0.235 -0.1429 -0.2051 -0.133 -0.096555 -0.1925 -0.7751 -0.7862 3635811 CMLD6_000145 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(Cc5ccccc5)C4=O)C1=O)C(=O)N(CC(=O)OC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I12 compound treatment 0.227 0.27239 0.403 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.4949 0.9294 3635813 CMLD6_000146 N#Cc1ccc(cc1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I13 compound treatment -0.15 -0.10461 -0.1548 0.0 0.092104 0.1322 0.059 0.095445 0.1903 0.0968 0.3475 3635815 CMLD6_000147 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C(=O)N(CC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I14 compound treatment -0.056 -0.010614 -0.0157 0.056 0.1481 0.2126 -0.214 -0.17755 -0.354 -0.0907 -0.2195 3635817 CMLD6_000148 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4cccnc4)[C@H](c5ccccc5)C63CC2(C6)c7ccc(C#N)cc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I15 compound treatment -0.316 -0.27061 -0.4004 -0.187 -0.094896 -0.1362 -0.067 -0.030555 -0.0609 -0.345 -0.8074 3635819 CMLD6_000149 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCOC)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I16 compound treatment 0.105 0.15039 0.2225 0.2 0.2921 0.4193 0.2 0.23645 0.4714 0.6427 0.9607 3635821 CMLD6_000150 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8cccnc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I17 compound treatment -0.25 -0.20461 -0.3027 -0.187 -0.094896 -0.1362 -0.055 -0.018555 -0.037 -0.2748 -0.8227 3635823 CMLD6_000151 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC5CC5)C(=O)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I18 compound treatment -0.15 -0.10461 -0.1548 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0289 0.1338 3635825 CMLD6_000152 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I19 compound treatment -0.211 -0.16561 -0.245 0.12 0.2121 0.3045 -0.071 -0.034555 -0.0689 -0.0055 -0.0138 3635827 CMLD6_000153 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CC6CC6)C1=O)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I20 compound treatment -0.174 -0.12861 -0.1903 -0.133 -0.040896 -0.0587 0.0 0.036445 0.0727 -0.1018 -0.4802 3635829 CMLD6_000154 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I21 compound treatment -0.13 -0.084614 -0.1252 -0.222 -0.1299 -0.1865 0.0 0.036445 0.0727 -0.138 -0.5845 3635831 CMLD6_000155 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccccc3OC(=O)c4cccs4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I22 compound treatment 1.35 1.3954 1.7692 1.235 1.3271 1.7127 0.5 0.53645 1.0696 2.6278 0.9788 3635833 CMLD6_000156 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)N4CCOCC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I23 mock treatment -0.263 -0.21761 -0.322 -0.118 -0.025896 -0.0372 -0.062 -0.025555 -0.051 -0.2368 -0.7217 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 I24 mock treatment -0.318 -0.27261 -0.4033 -0.263 -0.1709 -0.2453 -0.176 -0.13955 -0.2783 -0.5352 -0.9766 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J01 mock treatment 0.0 0.045386 0.0672 0.111 0.2031 0.2915 0.25 0.28645 0.5711 0.5368 0.8326 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J02 mock treatment -0.211 -0.16561 -0.245 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 -0.1003 -0.352 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J03 compound treatment -0.5 -0.45461 -0.6726 -0.235 -0.1429 -0.2051 -0.067 -0.030555 -0.0609 -0.5419 -0.7678 3635834 CMLD6_000157 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J04 compound treatment -0.389 -0.34361 -0.5084 -0.062 0.030104 0.0432 0.154 0.19045 0.3797 -0.0493 -0.0776 3635836 CMLD6_000158 Cn1c(N)cc(=O)n(Cc2ccccc2)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J05 compound treatment -0.381 -0.33561 -0.4966 -0.25 -0.1579 -0.2267 -0.067 -0.030555 -0.0609 -0.4527 -0.8243 3635837 CMLD6_000159 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J06 compound treatment -0.524 -0.47861 -0.7081 -0.118 -0.025896 -0.0372 0.214 0.25045 0.4994 -0.142 -0.1637 3635838 CMLD6_000160 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J07 compound treatment -0.318 -0.27261 -0.4033 -0.538 -0.4459 -0.6401 -0.176 -0.13955 -0.2783 -0.7631 -0.9466 3635840 CMLD6_000161 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3cc(OC)cc(OC)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J08 compound treatment -0.4 -0.35461 -0.5247 -0.176 -0.083896 -0.1204 -0.2 -0.16355 -0.3261 -0.5607 -0.8909 3635841 CMLD6_000162 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)N(CC(=O)OC)C(=O)[C@]4(C)[C@@H]3[C@@H]2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J09 compound treatment -0.3 -0.25461 -0.3767 -0.176 -0.083896 -0.1204 -0.067 -0.030555 -0.0609 -0.3222 -0.8052 3635843 CMLD6_000163 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccccc4)c(N)n(Cc5ccccc5)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J10 compound treatment -0.526 -0.48061 -0.7111 -0.389 -0.2969 -0.4262 -0.133 -0.096555 -0.1925 -0.7678 -0.9021 3635844 CMLD6_000164 CCCN1[C@@H](C[C@]2(O)[C@H]1C[C@H](O)[C@H](O)[C@@H]2O)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J11 compound treatment -0.526 -0.48061 -0.7111 -0.222 -0.1299 -0.1865 -0.067 -0.030555 -0.0609 -0.5534 -0.7502 3635846 CMLD6_000165 Cn1c(N)c(C(=O)COC(=O)c2ccnc3ccccc23)c(=O)n(C)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J12 mock treatment -0.84 -0.79461 -1.1757 -0.4 -0.3079 -0.442 -0.278 -0.24155 -0.4816 -1.212 -0.901 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J13 compound treatment -0.053 -0.0076137 -0.0113 -0.294 -0.2019 -0.2898 -0.235 -0.19855 -0.3959 -0.4024 -0.8199 3635847 CMLD6_000166 CN(C)/C=N/c1cc(=O)[nH]c(=O)n1CC2CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J14 mock treatment -0.211 -0.16561 -0.245 -0.294 -0.2019 -0.2898 -0.2 -0.16355 -0.3261 -0.4971 -0.9934 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J15 compound treatment -0.211 -0.16561 -0.245 -0.056 0.036104 0.0518 0.067 0.10345 0.2063 0.0075 0.0232 1951970 CMLD6_000167 Cc1ccc2oc(=O)c3c4cc(O)c(O)cc4oc3c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J16 mock treatment -0.053 -0.0076137 -0.0113 -0.25 -0.1579 -0.2267 0.0 0.036445 0.0727 -0.0954 -0.4004 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J17 compound treatment 0.75 0.79539 1.1768 0.353 0.4451 0.6389 0.071 0.10745 0.2142 1.172 0.8642 3635849 CMLD6_000168 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J18 mock treatment -0.409 -0.36361 -0.538 -0.471 -0.3789 -0.5439 -0.286 -0.24955 -0.4976 -0.9119 -0.9992 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J19 compound treatment -0.061 -0.015614 -0.0231 -0.171 -0.078896 -0.1133 0.05 0.086445 0.1724 0.0208 0.1002 3635851 CMLD6_000169 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1CC3CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J20 mock treatment -0.577 -0.53161 -0.7866 -0.818 -0.7259 -1.042 -0.437 -0.40055 -0.7987 -1.5168 -0.9911 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J21 compound treatment -0.636 -0.59061 -0.8738 -0.5 -0.4079 -0.5855 -0.375 -0.33855 -0.675 -1.2323 -0.986 1191854 CMLD6_000170 OC(=O)c1cc(nc2ccccc12)C3CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J22 mock treatment -0.368 -0.32261 -0.4773 -0.667 -0.5749 -0.8252 -0.6 -0.56355 -1.1237 -1.4008 -0.9506 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J23 mock treatment -0.65 -0.60461 -0.8946 -0.444 -0.3519 -0.5051 -0.067 -0.030555 -0.0609 -0.8433 -0.8194 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 J24 mock treatment -0.885 -0.83961 -1.2423 -0.895 -0.8029 -1.1525 -0.143 -0.10655 -0.2125 -1.5053 -0.8814 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K01 mock treatment 0.094 0.13939 0.2062 0.556 0.6481 0.9303 0.15 0.18645 0.3718 0.8708 0.8514 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K02 mock treatment -0.105 -0.059614 -0.0882 0.083 0.1751 0.2514 -0.235 -0.19855 -0.3959 -0.1344 -0.2816 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K03 compound treatment -0.144 -0.098614 -0.1459 20.111 20.203 3.0793 0.0 0.036445 0.0727 1.7355 0.5628 3635853 CMLD6_000171 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(CC(=O)OC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K04 compound treatment -0.714 -0.66861 -0.9892 -0.25 -0.1579 -0.2267 0.071 0.10745 0.2142 -0.5783 -0.5575 3635855 CMLD6_000172 CN1C[C@@H]2C(c3ccc(cc3)C(F)(F)F)C4(CC2(C4)[C@H]1c5ccccc5)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K05 compound treatment -0.273 -0.22761 -0.3368 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 -0.1797 -0.5169 3635857 CMLD6_000173 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O/C(=N\Cc5ccccc5)/[C@]4(Cc6ccccc6)[C@@H]3[C@@H]2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K06 compound treatment -0.095 -0.049614 -0.0734 -0.176 -0.083896 -0.1204 -0.067 -0.030555 -0.0609 -0.1471 -0.9574 3635859 CMLD6_000174 Clc1ccc(cn1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K07 compound treatment -0.16 -0.11461 -0.1696 -0.4 -0.3079 -0.442 -0.062 -0.025555 -0.051 -0.3825 -0.8034 3635861 CMLD6_000175 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC6CC6)C(=O)N(CC(=O)OC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K08 compound treatment -0.261 -0.21561 -0.319 -0.125 -0.032896 -0.0472 -0.133 -0.096555 -0.1925 -0.3226 -0.8589 3635863 CMLD6_000176 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K09 compound treatment -0.7 -0.65461 -0.9685 -0.529 -0.4369 -0.6271 -0.2 -0.16355 -0.3261 -1.1095 -0.9254 3635865 CMLD6_000177 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)N(C3=O)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K10 compound treatment 0.227 0.27239 0.403 0.333 0.4251 0.6102 0.059 0.095445 0.1903 0.6949 0.9196 3635867 CMLD6_000178 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K11 compound treatment -1.0 -0.95461 -1.4124 -0.8 -0.7079 -1.0162 -0.176 -0.13955 -0.2783 -1.5628 -0.8869 3635869 CMLD6_000179 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/Cc6ccccc6)C1=O)C(=O)N(C3=O)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K12 compound treatment 0.0 0.045386 0.0672 0.211 0.3031 0.4351 0.0 0.036445 0.0727 0.3319 0.7439 3635871 CMLD6_000180 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccccc4)C5(CC3(C5)[C@H]2c6ccccc6)c7ccc(C#N)cc7)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K13 compound treatment -0.905 -0.85961 -1.2718 0.105 0.1971 0.2829 -0.167 -0.13055 -0.2603 -0.7212 -0.5428 3635873 CMLD6_000181 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K14 compound treatment 0.35 0.39539 0.585 0.059 0.1511 0.2169 0.125 0.16145 0.3219 0.6488 0.9242 3635875 CMLD6_000182 CN1C[C@@H]2C(c3ccc(Cl)nc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccc(C#N)cc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K15 compound treatment -0.286 -0.24061 -0.356 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 -0.2331 -0.609 3635877 CMLD6_000183 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCOC)C(=O)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K16 compound treatment 0.19 0.23539 0.3483 -0.062 0.030104 0.0432 0.071 0.10745 0.2142 0.3497 0.8505 3635879 CMLD6_000184 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4cccnc4)[C@H](c5ccccc5)C63CC2(C6)c7cccnc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K17 compound treatment -0.333 -0.28761 -0.4255 -0.125 -0.032896 -0.0472 -0.143 -0.10655 -0.2125 -0.3956 -0.8277 3635881 CMLD6_000185 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC5CC5)C(=O)N(CC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K18 compound treatment 0.15 0.19539 0.2891 -0.118 -0.025896 -0.0372 0.071 0.10745 0.2142 0.2691 0.744 3635883 CMLD6_000186 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K19 compound treatment -0.385 -0.33961 -0.5025 -0.35 -0.2579 -0.3702 -0.062 -0.025555 -0.051 -0.5333 -0.8516 3635885 CMLD6_000187 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O/C(=N\CC5CC5)/[C@]4(Cc6ccccc6)[C@@H]3[C@@H]2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K20 compound treatment 0.286 0.33139 0.4903 0.235 0.3271 0.4695 -0.067 -0.030555 -0.0609 0.519 0.7614 3635887 CMLD6_000188 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccc(Cl)nc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K21 compound treatment 0.091 0.13639 0.2018 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 0.0889 0.3615 3635889 CMLD6_000189 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccccc3OS(=O)(=O)c4ccc(C)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K22 compound treatment -0.652 -0.60661 -0.8975 -0.5 -0.4079 -0.5855 -0.412 -0.37555 -0.7488 -1.2886 -0.9856 3635891 CMLD6_000190 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(cc3)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K23 mock treatment -0.261 -0.21561 -0.319 -0.65 -0.5579 -0.8008 -0.235 -0.19855 -0.3959 -0.8751 -0.9225 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 K24 mock treatment -1.69 -1.6446 -2.4333 -1.158 -1.0659 -1.53 -1.053 -1.0166 -2.0269 -3.4585 -0.9833 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L01 mock treatment -0.5 -0.45461 -0.6726 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.2701 -0.3918 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L02 mock treatment -0.391 -0.34561 -0.5114 -0.125 -0.032896 -0.0472 0.125 0.16145 0.3219 -0.1366 -0.2254 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L03 compound treatment 0.167 0.21239 0.3142 0.214 0.3061 0.4394 0.0 0.036445 0.0727 0.4771 0.8752 3635892 CMLD6_000191 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(cc3)N4CCOCC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L04 compound treatment -1.333 -1.2876 -1.9051 -0.562 -0.4699 -0.6745 -0.214 -0.17755 -0.354 -1.6937 -0.8255 3635894 CMLD6_000192 CN(C)/C=N/c1cc(=O)n(C)c(=O)n1CC2CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L05 compound treatment -0.435 -0.38961 -0.5765 -0.556 -0.4639 -0.6659 0.0 0.036445 0.0727 -0.6753 -0.7642 3635896 CMLD6_000193 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L06 compound treatment 0.1 0.14539 0.2151 0.143 0.2351 0.3375 0.25 0.28645 0.5711 0.6488 0.9303 3635897 CMLD6_000194 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC(=O)OC)C4=O)C1=O)C(=O)N(C3=O)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L07 compound treatment -0.708 -0.66261 -0.9804 -0.235 -0.1429 -0.2051 -0.133 -0.096555 -0.1925 -0.7956 -0.78 3635899 CMLD6_000195 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccccc3OS(=O)(=O)c4ccc(C)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L08 compound treatment 0.036 0.081386 0.1204 -0.053 0.039104 0.0561 0.188 0.22445 0.4475 0.3603 0.7718 3635901 CMLD6_000196 CCCN1[C@@H](C[C@H]2CC[C@H](O)C[C@H]21)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L09 compound treatment 0.04 0.085386 0.1263 0.25 0.3421 0.4911 -0.048 -0.011555 -0.023 0.3432 0.6761 3635902 CMLD6_000197 CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C4CC4)c(=O)n(C)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L10 compound treatment -0.577 -0.53161 -0.7866 -0.158 -0.065896 -0.0946 0.556 0.59245 1.1813 0.1733 0.1218 3635903 CMLD6_000198 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)N4CCN(C)CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L11 compound treatment -0.069 -0.023614 -0.0349 0.0 0.092104 0.1322 0.167 0.20345 0.4056 0.2904 0.6783 3635905 CMLD6_000199 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3ccccc23)C4CC4)c(N)n(Cc5ccccc5)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L12 mock treatment -1.533 -1.4876 -2.201 -1.368 -1.2759 -1.8315 -0.762 -0.72555 -1.4467 -3.1634 -0.9861 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L13 compound treatment -0.406 -0.36061 -0.5335 0.0 0.092104 0.1322 -0.2 -0.16355 -0.3261 -0.42 -0.6571 3635906 CMLD6_000200 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C(F)(F)F)c(=O)n(C)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L14 mock treatment -0.4 -0.35461 -0.5247 -0.687 -0.5949 -0.8539 -0.267 -0.23055 -0.4597 -1.0614 -0.9626 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L15 compound treatment 0.667 0.71239 1.054 0.615 0.7071 1.015 0.231 0.26745 0.5333 1.5024 0.9647 3635907 CMLD6_000201 Cc1ccc2oc(=O)c3c4cc(O)c(O)c(C)c4oc3c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L16 mock treatment -0.273 -0.22761 -0.3368 -0.187 -0.094896 -0.1362 0.067 0.10345 0.2063 -0.154 -0.3686 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L17 compound treatment -1.792 -1.7466 -2.5842 -0.762 -0.6699 -0.9616 -0.214 -0.17755 -0.354 -2.2516 -0.8099 3635908 CMLD6_000202 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L18 mock treatment -0.118 -0.072614 -0.1074 -0.462 -0.3699 -0.531 -0.083 -0.046555 -0.0928 -0.4222 -0.7681 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L19 compound treatment -1.0 -0.95461 -1.4124 -0.026 0.066104 0.0949 -0.25 -0.21355 -0.4258 -1.0065 -0.6809 3635910 CMLD6_000203 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3cccnc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L20 mock treatment -1.185 -1.1396 -1.6861 -0.773 -0.6809 -0.9774 -0.647 -0.61055 -1.2174 -2.2406 -0.9751 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L21 compound treatment -0.731 -0.68561 -1.0144 -0.941 -0.8489 -1.2186 -0.294 -0.25755 -0.5135 -1.5857 -0.9514 3635912 CMLD6_000204 NC(=O)NCC1CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L22 mock treatment -0.385 -0.33961 -0.5025 -0.1 -0.0078959 -0.0113 -0.167 -0.13055 -0.2603 -0.4469 -0.7896 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L23 mock treatment -0.714 -0.66861 -0.9892 -0.947 -0.8549 -1.2272 -0.588 -0.55155 -1.0997 -1.9146 -0.9962 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 L24 mock treatment -1.161 -1.1156 -1.6506 -0.947 -0.8549 -1.2272 -0.571 -0.53455 -1.0658 -2.2769 -0.9829 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M01 mock treatment -0.474 -0.42861 -0.6342 -0.211 -0.1189 -0.1707 -0.437 -0.40055 -0.7987 -0.9258 -0.8953 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M02 mock treatment -0.722 -0.67661 -1.0011 -0.588 -0.4959 -0.7118 -0.4 -0.36355 -0.7249 -1.4075 -0.9868 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M03 compound treatment -0.316 -0.27061 -0.4004 -0.176 -0.083896 -0.1204 -0.067 -0.030555 -0.0609 -0.3359 -0.7949 3635913 CMLD6_000205 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C1=O)C(=O)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M04 compound treatment -0.25 -0.20461 -0.3027 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 -0.1601 -0.5084 3635915 CMLD6_000206 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M05 compound treatment -0.444 -0.39861 -0.5898 -0.312 -0.2199 -0.3157 -0.021 0.015445 0.0308 -0.505 -0.7541 3635917 CMLD6_000207 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/Cc6ccccc6)C1=O)C(=O)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M06 compound treatment 0.1 0.14539 0.2151 0.111 0.2031 0.2915 -0.071 -0.034555 -0.0689 0.2527 0.6853 3635919 CMLD6_000208 Clc1ccc(cn1)C2[C@H]3CN(Cc4cccnc4)[C@H](c5ccccc5)C63CC2(C6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M07 compound treatment -0.632 -0.58661 -0.8679 0.048 0.1401 0.2011 -0.071 -0.034555 -0.0689 -0.4248 -0.4753 3635921 CMLD6_000209 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CC6CC6)C1=O)C(=O)N(C3=O)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M08 compound treatment -0.227 -0.18161 -0.2687 -0.267 -0.1749 -0.2511 0.0 0.036445 0.0727 -0.2581 -0.6886 3635923 CMLD6_000210 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M09 compound treatment -0.667 -0.62161 -0.9197 -0.636 -0.5439 -0.7807 -0.467 -0.43055 -0.8585 -1.4774 -0.9978 3635925 CMLD6_000211 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)N(CC(=O)OC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M10 compound treatment 0.684 0.72939 1.0792 0.294 0.3861 0.5542 0.188 0.22445 0.4475 1.2014 0.9291 3635927 CMLD6_000212 CN1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6cccnc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M11 compound treatment -0.368 -0.32261 -0.4773 -0.278 -0.1859 -0.2668 -0.125 -0.088555 -0.1766 -0.5316 -0.9251 3635929 CMLD6_000213 COCC/N=C/1\OC(=O)N2C(=O)C3=C4[C@@H](C[C@@H]5[C@H]([C@H]4[C@]21Cc6ccccc6)C(=O)N(C5=O)c7ccccc7)[C@@H]8[C@H]([C@H]3C)C(=O)N(C8=O)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M12 compound treatment -0.091 -0.045614 -0.0675 -0.105 -0.012896 -0.0185 -0.222 -0.18555 -0.37 -0.2633 -0.6992 3635931 CMLD6_000214 N#Cc1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M13 compound treatment -0.556 -0.51061 -0.7555 -0.368 -0.2759 -0.396 -0.125 -0.088555 -0.1766 -0.7668 -0.8803 3635933 CMLD6_000215 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C1=O)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M14 compound treatment 0.111 0.15639 0.2314 0.118 0.2101 0.3016 0.063 0.099445 0.1983 0.4222 0.9847 3635935 CMLD6_000216 Clc1ccc(cn1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7ccc(C#N)cc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M15 compound treatment -0.211 -0.16561 -0.245 -0.111 -0.018896 -0.0271 -0.067 -0.030555 -0.0609 -0.1923 -0.7573 3635937 CMLD6_000217 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(C3=O)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M16 compound treatment 0.632 0.67739 1.0022 0.267 0.3591 0.5155 0.071 0.10745 0.2142 0.9999 0.8716 3635939 CMLD6_000218 CN1C[C@@H]2C(c3ccc(Cl)nc3)C4(CC2(C4)[C@H]1c5ccccc5)c6cccnc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M17 compound treatment -0.053 -0.0076137 -0.0113 -0.125 -0.032896 -0.0472 0.063 0.099445 0.1983 0.0807 0.3954 3635941 CMLD6_000219 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC5CC5)C(=O)N(C3=O)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M18 compound treatment 0.158 0.20339 0.3009 -0.118 -0.025896 -0.0372 0.071 0.10745 0.2142 0.276 0.7433 3635943 CMLD6_000220 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M19 compound treatment -0.45 -0.40461 -0.5986 0.051 0.1431 0.2054 -0.071 -0.034555 -0.0689 -0.2668 -0.4191 3635945 CMLD6_000221 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCOC)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M20 compound treatment 0.318 0.36339 0.5376 0.133 0.2251 0.3231 0.2 0.23645 0.4714 0.7692 0.9802 3635947 CMLD6_000222 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M21 compound treatment -0.476 -0.43061 -0.6371 -0.304 -0.2119 -0.3042 -0.187 -0.15055 -0.3002 -0.7168 -0.9343 3635949 CMLD6_000223 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M22 compound treatment -0.158 -0.11261 -0.1666 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.0221 0.0983 3635951 CMLD6_000224 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccccc3OS(=O)(=O)c4ccc(C)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M23 mock treatment -0.263 -0.21761 -0.322 -0.222 -0.1299 -0.1865 -0.312 -0.27555 -0.5494 -0.6108 -0.9204 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 M24 mock treatment -0.227 -0.18161 -0.2687 -0.158 -0.065896 -0.0946 -0.176 -0.13955 -0.2783 -0.3704 -0.9301 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N01 mock treatment -0.444 -0.39861 -0.5898 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 -0.2686 -0.4503 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N02 mock treatment -0.412 -0.36661 -0.5424 -0.176 -0.083896 -0.1204 -0.467 -0.43055 -0.8585 -0.8783 -0.8589 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N03 compound treatment -0.7 -0.65461 -0.9685 -0.353 -0.2609 -0.3745 -0.133 -0.096555 -0.1925 -0.8866 -0.8395 3635952 CMLD6_000225 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(C)s3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N04 compound treatment 0.095 0.14039 0.2077 0.125 0.2171 0.3116 0.071 0.10745 0.2142 0.4235 0.9816 3635953 CMLD6_000226 CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C(F)(F)F)c(=O)n(C)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N05 compound treatment -0.524 -0.47861 -0.7081 -0.437 -0.3449 -0.4951 -0.286 -0.24955 -0.4976 -0.982 -0.9848 3635954 CMLD6_000227 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N06 compound treatment -0.864 -0.81861 -1.2112 -0.389 -0.2969 -0.4262 -0.067 -0.030555 -0.0609 -0.9805 -0.7628 3635955 CMLD6_000228 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC(=O)OC)C4=O)C1=O)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N07 compound treatment -0.711 -0.66561 -0.9848 -0.641 -0.5489 -0.7879 -0.211 -0.17455 -0.348 -1.2244 -0.9359 3635957 CMLD6_000229 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1CC(c3ccccc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N08 compound treatment 0.269 0.31439 0.4652 0.273 0.3651 0.5241 0.706 0.74245 1.4804 1.4258 0.8706 3635958 CMLD6_000230 COC(=O)[C@H]1C[C@H]2CC[C@H](O)C[C@H]2N1CC3CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N09 compound treatment -0.125 -0.079614 -0.1178 -0.095 -0.0028959 -0.0042 0.0 0.036445 0.0727 -0.0285 -0.2055 3635960 CMLD6_000231 CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccco4)c(=O)n(C)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N10 compound treatment -0.55 -0.50461 -0.7466 -0.222 -0.1299 -0.1865 0.0 0.036445 0.0727 -0.4967 -0.6427 3635961 CMLD6_000232 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3cccnc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N11 compound treatment -0.35 -0.30461 -0.4507 0.053 0.1451 0.2083 -0.133 -0.096555 -0.1925 -0.2511 -0.4715 3635962 CMLD6_000233 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccco4)c(=O)n(Cc5ccccc5)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N12 mock treatment -0.741 -0.69561 -1.0292 -0.632 -0.5399 -0.775 -0.15 -0.11355 -0.2264 -1.1724 -0.8962 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N13 compound treatment -0.389 -0.34361 -0.5084 -0.4 -0.3079 -0.442 -0.278 -0.24155 -0.4816 -0.8268 -0.9984 3635963 CMLD6_000234 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F)c(=O)n(C)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N14 mock treatment -0.353 -0.30761 -0.4551 -0.353 -0.2609 -0.3745 -0.267 -0.23055 -0.4597 -0.7444 -0.9959 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N15 compound treatment -0.571 -0.52561 -0.7777 -0.353 -0.2609 -0.3745 -0.187 -0.15055 -0.3002 -0.8385 -0.9176 1220814 CMLD6_000235 CC1(C)CC(=O)c2c(C1)oc3cc(O)c(O)cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N16 mock treatment -0.6 -0.55461 -0.8206 -0.75 -0.6579 -0.9444 -0.143 -0.10655 -0.2125 -1.1417 -0.8997 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N17 compound treatment -0.3 -0.25461 -0.3767 -0.059 0.033104 0.0475 -0.071 -0.034555 -0.0689 -0.2298 -0.5956 3635964 CMLD6_000236 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(C)s3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N18 mock treatment -0.364 -0.31861 -0.4714 -0.611 -0.5189 -0.7449 -0.267 -0.23055 -0.4597 -0.9676 -0.9733 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N19 compound treatment -0.259 -0.21361 -0.3161 -0.591 -0.4989 -0.7161 -0.267 -0.23055 -0.4597 -0.8613 -0.9488 3635965 CMLD6_000237 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1CC3CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N20 mock treatment -0.818 -0.77261 -1.1431 -0.789 -0.6969 -1.0004 -0.437 -0.40055 -0.7987 -1.6987 -0.9898 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N21 compound treatment -0.682 -0.63661 -0.9419 -0.5 -0.4079 -0.5855 -0.375 -0.33855 -0.675 -1.2716 -0.9794 3635966 CMLD6_000238 CN(C)/C=N/c1cc(=O)[nH]c(=O)n1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N22 mock treatment -0.381 -0.33561 -0.4966 -0.722 -0.6299 -0.9042 -0.467 -0.43055 -0.8585 -1.3044 -0.9719 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N23 mock treatment -0.474 -0.42861 -0.6342 -0.474 -0.3819 -0.5482 -0.2 -0.16355 -0.3261 -0.8709 -0.9683 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 N24 mock treatment -1.0 -0.95461 -1.4124 -0.8 -0.7079 -1.0162 -0.222 -0.18555 -0.37 -1.6157 -0.9083 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O01 mock treatment -1.13 -1.0846 -1.6047 -0.684 -0.5919 -0.8496 -0.526 -0.48955 -0.9761 -1.9806 -0.9607 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O02 mock treatment -0.6 -0.55461 -0.8206 -0.278 -0.1859 -0.2668 -0.312 -0.27555 -0.5494 -0.945 -0.9238 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O03 compound treatment 0.25 0.29539 0.437 -0.176 -0.083896 -0.1204 -0.067 -0.030555 -0.0609 0.1476 0.3227 3635968 CMLD6_000239 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C(=O)N(CC(=O)OC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O04 compound treatment -0.476 -0.43061 -0.6371 -0.25 -0.1579 -0.2267 0.067 0.10345 0.2063 -0.3796 -0.5369 3635970 CMLD6_000240 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(cc4)C(F)(F)F)C5(CC3(C5)[C@H]2c6ccccc6)c7ccccc7)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O05 compound treatment -1.095 -1.0496 -1.553 -0.529 -0.4369 -0.6271 -0.214 -0.17755 -0.354 -1.4631 -0.8547 3635972 CMLD6_000241 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)N(CCOC)C(=O)[C@]4(Cc5ccccc5)[C@@H]3[C@@H]2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O06 compound treatment -0.091 -0.045614 -0.0675 0.059 0.1511 0.2169 0.2 0.23645 0.4714 0.3585 0.685 3635974 CMLD6_000242 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O07 compound treatment -0.444 -0.39861 -0.5898 -0.389 -0.2969 -0.4262 -0.062 -0.025555 -0.051 -0.616 -0.8445 3635976 CMLD6_000243 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/Cc5ccccc5)C1=O)C(=O)N(C)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O08 compound treatment 0.091 0.13639 0.2018 0.0 0.092104 0.1322 -0.125 -0.088555 -0.1766 0.0909 0.304 3635978 CMLD6_000244 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccc(cc8)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O09 compound treatment -0.304 -0.25861 -0.3826 -0.562 -0.4699 -0.6745 -0.267 -0.23055 -0.4597 -0.8758 -0.9714 3635980 CMLD6_000245 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C(=O)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O10 compound treatment 0.28 0.32539 0.4814 0.789 0.8811 1.2648 0.471 0.50745 1.0118 1.5923 0.9424 3635982 CMLD6_000246 C(C1CCCCC1)N2C[C@@H]3C(c4ccccc4)C5(CC3(C5)[C@H]2c6ccccc6)c7cccnc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O11 compound treatment -0.333 -0.28761 -0.4255 -0.211 -0.1189 -0.1707 0.056 0.092445 0.1843 -0.2378 -0.4812 3635984 CMLD6_000247 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C(=O)N(C3=O)c8ccccc8 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O12 compound treatment -0.138 -0.092614 -0.137 0.158 0.2501 0.359 0.0 0.036445 0.0727 0.1701 0.435 3635986 CMLD6_000248 N#Cc1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O13 compound treatment -0.625 -0.57961 -0.8576 -0.1 -0.0078959 -0.0113 -0.429 -0.39255 -0.7827 -0.9536 -0.8212 3635988 CMLD6_000249 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C(=O)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O14 compound treatment 0.25 0.29539 0.437 0.5 0.5921 0.8499 0.176 0.21245 0.4236 0.9876 0.9447 3635990 CMLD6_000250 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(Cl)nc4)C5(CC3(C5)[C@H]2c6ccccc6)c7ccc(C#N)cc7)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O15 compound treatment -0.65 -0.60461 -0.8946 -0.167 -0.074896 -0.1075 -0.133 -0.096555 -0.1925 -0.6897 -0.7486 3635992 CMLD6_000251 COC(=O)C/N=C/1\OC(=O)N2C(=O)C3=C4[C@@H](C[C@@H]5[C@H]([C@H]4[C@]21Cc6ccccc6)C(=O)N(C5=O)c7ccccc7)[C@@H]8[C@H]([C@H]3C)C(=O)N(C8=O)c9ccccc9 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O16 compound treatment 0.476 0.52139 0.7714 0.563 0.6551 0.9404 0.071 0.10745 0.2142 1.112 0.9004 3635994 CMLD6_000252 Clc1ccc(cn1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7cccnc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O17 compound treatment -0.19 -0.14461 -0.214 -0.118 -0.025896 -0.0372 0.071 0.10745 0.2142 -0.0213 -0.0698 3635996 CMLD6_000253 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC6CC6)C(=O)NC3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O18 compound treatment 0.125 0.17039 0.2521 -0.125 -0.032896 -0.0472 0.333 0.36945 0.7366 0.5436 0.6969 3635998 CMLD6_000254 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccccc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O19 compound treatment -1.08 -1.0346 -1.5308 -0.474 -0.3819 -0.5482 -0.056 -0.019555 -0.039 -1.2228 -0.7518 3636000 CMLD6_000255 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCOC)C(=O)N(CC)C3=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O20 compound treatment 0.364 0.40939 0.6057 0.313 0.4051 0.5815 0.067 0.10345 0.2063 0.8045 0.9305 3636002 CMLD6_000256 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O21 compound treatment 9.238 9.2834 2.9063 8.563 8.6551 2.8051 11.75 11.786 4.0355 5.6274 0.9856 3636004 CMLD6_000257 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)N4CCN(C)CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O22 compound treatment 3.031 3.0764 2.3345 7.263 7.3551 2.739 10.313 10.349 3.9707 5.2217 0.9744 3636006 CMLD6_000258 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(cc3)N4CCN(C)CC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O23 mock treatment -0.818 -0.77261 -1.1431 -0.947 -0.8549 -1.2272 -0.333 -0.29655 -0.5913 -1.7099 -0.9615 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 O24 mock treatment -1.286 -1.2406 -1.8356 -1.211 -1.1189 -1.6061 -0.667 -0.63055 -1.2573 -2.7129 -0.9887 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P01 mock treatment -0.946 -0.90061 -1.3325 0.25 0.3421 0.4911 0.143 0.17945 0.3578 -0.2792 -0.1907 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P02 mock treatment 0.538 0.58339 0.8632 0.125 0.2171 0.3116 0.2 0.23645 0.4714 0.9505 0.9213 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P03 compound treatment 0.737 0.78239 1.1576 0.385 0.4771 0.6849 0.0 0.036445 0.0727 1.1057 0.8209 3636007 CMLD6_000259 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1C/C=C/c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P04 compound treatment -0.174 -0.12861 -0.1903 -0.067 0.025104 0.036 -0.286 -0.24955 -0.4976 -0.3763 -0.7048 3636008 CMLD6_000260 OC(=O)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P05 compound treatment -0.962 -0.91661 -1.3562 -0.143 -0.050896 -0.0731 0.267 0.30345 0.605 -0.4759 -0.32 3636009 CMLD6_000261 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)N4CCOCC4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P06 compound treatment -0.053 -0.0076137 -0.0113 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1118 0.7389 3636010 CMLD6_000262 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N(C(=O)N(CC(=O)OC)C4=O)C1=O)C(=O)N(C3=O)c6ccccc6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P07 compound treatment -0.792 -0.74661 -1.1047 -0.351 -0.2589 -0.3716 -0.437 -0.40055 -0.7987 -1.3134 -0.9296 3636012 CMLD6_000263 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3c(F)cccc3Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P08 compound treatment 0.231 0.27639 0.4089 0.227 0.3191 0.4581 0.3 0.33645 0.6708 0.8879 0.9763 3636014 CMLD6_000264 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1CC3CC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P09 compound treatment 0.0 0.045386 0.0672 0.056 0.1481 0.2126 0.235 0.27145 0.5412 0.474 0.8098 3636015 CMLD6_000265 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3ccccc23)C(F)(F)F)c(N)n(Cc4ccccc4)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P10 compound treatment -0.964 -0.91861 -1.3591 -0.273 -0.1809 -0.2597 -0.222 -0.18555 -0.37 -1.1482 -0.8016 3636016 CMLD6_000266 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P11 compound treatment 0.387 0.43239 0.6397 0.053 0.1451 0.2083 0.118 0.15445 0.3079 0.6674 0.902 3636017 CMLD6_000267 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C4CC4)c(=O)n(Cc5ccccc5)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P12 mock treatment -0.937 -0.89161 -1.3192 -0.684 -0.5919 -0.8496 -0.35 -0.31355 -0.6252 -1.6131 -0.955 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P13 compound treatment -0.514 -0.46861 -0.6933 -0.043 0.049104 0.0705 0.125 0.16145 0.3219 -0.1738 -0.2263 3636018 CMLD6_000268 CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F)c(=O)n(C)c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P14 mock treatment -0.04 0.0053863 0.008 -0.312 -0.2199 -0.3157 -0.4 -0.36355 -0.7249 -0.5962 -0.754 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P15 compound treatment 0.0 0.045386 0.0672 -0.231 -0.1389 -0.1994 -0.077 -0.040555 -0.0809 -0.123 -0.5458 3636019 CMLD6_000269 CC1(C)CC(=O)c2c(C1)oc3cc4OCOc4cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P16 mock treatment -0.75 -0.70461 -1.0425 -0.733 -0.6409 -0.92 -0.214 -0.17755 -0.354 -1.3374 -0.9322 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P17 compound treatment -0.429 -0.38361 -0.5676 0.111 0.2031 0.2915 -0.059 -0.022555 -0.045 -0.1853 -0.2897 3636020 CMLD6_000270 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1CC3CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P18 mock treatment -0.143 -0.097614 -0.1444 -0.667 -0.5749 -0.8252 -0.222 -0.18555 -0.37 -0.7734 -0.8445 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P19 compound treatment -0.68 -0.63461 -0.9389 -0.316 -0.2239 -0.3214 0.235 0.27145 0.5412 -0.4152 -0.3673 3636022 CMLD6_000271 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1CC3CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P20 mock treatment -0.815 -0.76961 -1.1387 -1.176 -1.0839 -1.5559 -0.667 -0.63055 -1.2573 -2.2816 -0.9912 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P21 compound treatment -1.026 -0.98061 -1.4509 -0.8 -0.7079 -1.0162 -0.333 -0.29655 -0.5913 -1.7657 -0.9455 3636023 CMLD6_000272 CN(C)/C=N/c1cc(=O)n(C)c(=O)n1Cc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P22 mock treatment -0.724 -0.67861 -1.004 -0.043 0.049104 0.0705 -0.056 -0.019555 -0.039 -0.5615 -0.5574 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P23 mock treatment 0.1 0.14539 0.2151 -0.895 -0.8029 -1.1525 -0.5 -0.46355 -0.9243 -1.0749 -0.72 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2434 P24 mock treatment -1.029 -0.98361 -1.4553 -0.895 -0.8029 -1.1525 -0.526 -0.48955 -0.9761 -2.0692 -0.9866 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A01 mock treatment -0.778 -0.73261 -1.0839 -1.056 -0.9639 -1.3836 -0.588 -0.55155 -1.0997 -2.0596 -0.9934 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A02 mock treatment -0.389 -0.34361 -0.5084 -0.625 -0.5329 -0.7649 -0.25 -0.21355 -0.4258 -0.981 -0.969 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A03 compound treatment -0.556 -0.51061 -0.7555 -0.333 -0.2409 -0.3458 -0.133 -0.096555 -0.1925 -0.747 -0.8758 3650216 CMLD7_000001 Brc1cccc(c1)[C@H]2[C@@H]3C=CCC[C@@H]3C(=O)N2Cc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A04 compound treatment -0.316 -0.27061 -0.4004 -0.062 0.030104 0.0432 -0.143 -0.10655 -0.2125 -0.3289 -0.7223 3650218 CMLD7_000002 C[C@@H]1[C@@H](CO)N(N=C1c2cccc(C)c2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A05 compound treatment -0.579 -0.53361 -0.7895 -0.375 -0.2829 -0.4061 0.0 0.036445 0.0727 -0.6483 -0.7278 3650220 CMLD7_000003 Clc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A06 compound treatment -0.5 -0.45461 -0.6726 -0.625 -0.5329 -0.7649 -0.357 -0.32055 -0.6392 -1.199 -0.9971 3650221 CMLD7_000004 COc1ccc2OC(=O)CC(c3ccc4OCOc4c3)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A07 compound treatment -0.737 -0.69161 -1.0233 0.105 0.1971 0.2829 -0.2 -0.16355 -0.3261 -0.6157 -0.5544 3650222 CMLD7_000005 C[C@@H]1[C@@H](CO)N(N=C1c2cccc(Cl)c2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A08 compound treatment -0.364 -0.31861 -0.4714 -0.4 -0.3079 -0.442 -0.267 -0.23055 -0.4597 -0.7927 -0.9997 3650224 CMLD7_000006 COc1cc(cc(OC)c1OC)C2CC(=O)Oc3cc(O)ccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A09 compound treatment -0.667 -0.62161 -0.9197 -0.722 -0.6299 -0.9042 -0.562 -0.52555 -1.0479 -1.658 -0.9977 3650225 CMLD7_000007 CC(C)(O)c1[se]c2ccccc2c1I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A10 compound treatment -0.368 -0.32261 -0.4773 -0.778 -0.6859 -0.9846 -0.4 -0.36355 -0.7249 -1.2625 -0.9619 3650226 CMLD7_000008 COc1ccc(cc1)C(CCN2CCOCC2)c3c(OC)cc(OC)c4c(cc(=O)oc34)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A11 compound treatment -0.737 -0.69161 -1.0233 -0.778 -0.6859 -0.9846 -0.533 -0.49655 -0.9901 -1.7309 -0.9999 3650227 CMLD7_000009 [O-][N+](=O)c1ccc(cc1)c2[se]c3ccccc3c2I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A12 compound treatment -0.545 -0.49961 -0.7392 -0.389 -0.2969 -0.4262 -0.471 -0.43455 -0.8665 -1.1731 -0.9647 3650228 CMLD7_000010 C[C@@H]1CC=C[C@H]2[C@@H](N(Cc3ccccc3)C(=O)[C@H]21)c4cccc(C)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A13 compound treatment -0.389 -0.34361 -0.5084 -0.833 -0.7409 -1.0635 -0.471 -0.43455 -0.8665 -1.4078 -0.9623 3650230 CMLD7_000011 Cc1ccc(cc1)C2CC(=O)Oc3cc(O)ccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A14 compound treatment -0.316 -0.27061 -0.4004 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 -0.2587 -0.6097 3650231 CMLD7_000012 COc1ccccc1[C@@H]2[C@@H](CO)N(N=C2c3ccc(F)cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A15 compound treatment -0.833 -0.78761 -1.1653 -0.706 -0.6139 -0.8812 -0.286 -0.24955 -0.4976 -1.4689 -0.9517 3650233 CMLD7_000013 CCOC(=O)C1Oc2ccccc2C(=C1C(=O)OC)c3ccc(OC)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A16 compound treatment -0.278 -0.23261 -0.3442 -0.312 -0.2199 -0.3157 -0.286 -0.24955 -0.4976 -0.6682 -0.9792 3650234 CMLD7_000014 COc1ccc(cc1F)c2c(C)cc3oc(=O)cc(c4ccccc4)c3c2C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A17 compound treatment -0.45 -0.40461 -0.5986 -0.375 -0.2829 -0.4061 0.133 0.16945 0.3379 -0.385 -0.4822 3650235 CMLD7_000015 C[C@H]1[C@@H](N(N=C1c2ccc(F)cc2)c3ccccc3)C(=O)N4CCOC4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A18 compound treatment -0.579 -0.53361 -0.7895 -0.437 -0.3449 -0.4951 -0.214 -0.17755 -0.354 -0.9461 -0.949 3650237 CMLD7_000016 Cc1cc2oc(=O)cc(c3ccccc3)c2c(C)c1/C=C/c4ccc(F)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A19 compound treatment -0.526 -0.48061 -0.7111 -0.053 0.039104 0.0561 -0.333 -0.29655 -0.5913 -0.7195 -0.7766 3650239 CMLD7_000017 COc1cc2oc(=O)cc(c3ccc(cc3)c4ccc(cc4)C(F)(F)F)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A20 compound treatment -0.524 -0.47861 -0.7081 -0.333 -0.2409 -0.3458 -0.071 -0.034555 -0.0689 -0.6483 -0.8195 3650240 CMLD7_000018 COc1cc(OC)c2c(cc(=O)oc2c1)c3cccc(c3)c4ccc(OC)c(F)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A21 compound treatment -0.4 -0.35461 -0.5247 -0.389 -0.2969 -0.4262 -0.187 -0.15055 -0.3002 -0.7223 -0.9766 3650241 CMLD7_000019 CCOC(=O)c1ccc(cc1)c2cccc(c2)c3cc(=O)oc4cc(OC)cc(OC)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A22 compound treatment -1.053 -1.0076 -1.4908 -0.833 -0.7409 -1.0635 -0.333 -0.29655 -0.5913 -1.8161 -0.9437 3650242 CMLD7_000020 CCOC(=O)[C@H]1Oc2ccccc2C(=C)[C@H]1OC.CCOC(=O)[C@H]1Oc2ccccc2C(=C)[C@@H]1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A23 mock treatment -0.35 -0.30461 -0.4507 -0.222 -0.1299 -0.1865 -0.2 -0.16355 -0.3261 -0.5561 -0.9479 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 A24 mock treatment -0.13 -0.084614 -0.1252 -0.579 -0.4869 -0.6989 -0.173 -0.13655 -0.2723 -0.633 -0.8324 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B01 mock treatment -0.7 -0.65461 -0.9685 -0.95 -0.8579 -1.2315 -0.389 -0.35255 -0.703 -1.676 -0.976 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B02 mock treatment -0.333 -0.28761 -0.4255 -0.294 -0.2019 -0.2898 -0.133 -0.096555 -0.1925 -0.5242 -0.9536 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B03 compound treatment -0.19 -0.14461 -0.214 -0.105 -0.012896 -0.0185 0.0 0.036445 0.0727 -0.0923 -0.4069 3650244 CMLD7_000021 COC(=O)/C=C/c1cccc(c1)[C@H]2[C@@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B04 compound treatment -0.6 -0.55461 -0.8206 -0.529 -0.4369 -0.6271 0.0 0.036445 0.0727 -0.7939 -0.7668 3650246 CMLD7_000022 Fc1cccc(c1)c2cc(=O)c3cc(Cl)ccc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B05 compound treatment -0.381 -0.33561 -0.4966 -0.118 -0.025896 -0.0372 -0.143 -0.10655 -0.2125 -0.4308 -0.7958 3650247 CMLD7_000023 FC(F)(F)c1ccc(cc1)C(=O)N2CCN([C@H](COCc3ccc(Cl)cc3)Cc4ccccc4)C(=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B06 compound treatment -0.682 -0.63661 -0.9419 -0.444 -0.3519 -0.5051 -0.133 -0.096555 -0.1925 -0.9466 -0.8716 3650249 CMLD7_000024 COc1ccc2[nH]c(cc(=O)c2c1)c3cccc(F)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B07 compound treatment 0.115 0.16039 0.2373 -0.4 -0.3079 -0.442 0.067 0.10345 0.2063 9.0E-4 0.0017 3650250 CMLD7_000025 CCOC(=O)C1(C)N(C(=O)OC)c2ccccc2C(=C1C(=O)OC)c3ccc(OC)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B08 compound treatment -0.8 -0.75461 -1.1165 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 -0.6722 -0.5973 3650251 CMLD7_000026 Fc1ccc(c(F)c1)c2cc(=O)c3cc(F)ccc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B09 compound treatment -0.5 -0.45461 -0.6726 -0.375 -0.2829 -0.4061 -0.2 -0.16355 -0.3261 -0.8111 -0.9534 3650252 CMLD7_000027 C[C@@H]1CC=C[C@H]2[C@@H](N(Cc3ccccc3)C(=O)[C@H]21)c4ccccc4Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B10 compound treatment -0.091 -0.045614 -0.0675 -0.5 -0.4079 -0.5855 0.067 0.10345 0.2063 -0.2579 -0.4131 3650254 CMLD7_000028 Cc1ccc2[nH]c(cc(=O)c2c1)c3ccc(F)cc3F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B11 compound treatment -0.8 -0.75461 -1.1165 -0.368 -0.2759 -0.396 -0.267 -0.23055 -0.4597 -1.1387 -0.8961 3650255 CMLD7_000029 COc1ccc(cc1)N2[C@H]([C@@H]3C=CCC[C@@H]3C2=O)c4ccccc4Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B12 compound treatment -0.667 -0.62161 -0.9197 -0.571 -0.4789 -0.6874 -0.105 -0.068555 -0.1367 -1.0068 -0.8707 3650257 CMLD7_000030 COc1cccc(c1)c2cc(=O)c3cc(NC(=O)c4ccc(C)cc4)ccc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B13 compound treatment -0.238 -0.19261 -0.285 -0.19 -0.097896 -0.1405 -0.167 -0.13055 -0.2603 -0.396 -0.964 3650258 CMLD7_000031 Cc1cc(C)cc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B14 compound treatment -0.053 -0.0076137 -0.0113 0.118 0.2101 0.3016 0.5 0.53645 1.0696 0.7852 0.7065 3650259 CMLD7_000032 COc1ccc(COc2cc(nc3ccc(NC(=O)c4ccc(Cl)cc4)cc23)c5cccc(OC)c5)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B15 compound treatment -0.524 -0.47861 -0.7081 -0.368 -0.2759 -0.396 -0.133 -0.096555 -0.1925 -0.7486 -0.8978 3650260 CMLD7_000033 COc1cccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B16 compound treatment -0.3 -0.25461 -0.3767 -0.235 -0.1429 -0.2051 -0.071 -0.034555 -0.0689 -0.3757 -0.8648 3650261 CMLD7_000034 COc1ccc(COc2cc(nc3ccc(NC(=O)c4ccccc4)cc23)c5cccc(OC)c5)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B17 compound treatment -0.095 -0.049614 -0.0734 -0.353 -0.2609 -0.3745 -0.357 -0.32055 -0.6392 -0.6276 -0.8431 3650262 CMLD7_000035 Cc1ccc(cc1)C2CC(=O)Oc3cc(C)c(Cl)cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B18 compound treatment -0.13 -0.084614 -0.1252 -0.389 -0.2969 -0.4262 -0.143 -0.10655 -0.2125 -0.441 -0.8956 3650263 CMLD7_000036 Cc1ccc(cc1)S(=O)(=O)N2CCN(C(COC(=O)Nc3ccccc3)Cc4ccccc4)C(=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B19 compound treatment -0.696 -0.65061 -0.9626 -0.737 -0.6449 -0.9257 -0.357 -0.32055 -0.6392 -1.4592 -0.9856 3650264 CMLD7_000037 C[C@@H]1CC=C[C@H]2[C@@H](N(Cc3ccccc3)C(=O)[C@H]21)c4cccc(Br)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B20 compound treatment -0.409 -0.36361 -0.538 -0.375 -0.2829 -0.4061 -0.133 -0.096555 -0.1925 -0.6562 -0.9361 3650266 CMLD7_000038 Cc1ccc(cc1)S(=O)(=O)N2CCN(CCOC(=O)Nc3cc(C)cc(C)c3)C(=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B21 compound treatment -0.286 -0.24061 -0.356 -0.125 -0.032896 -0.0472 -0.143 -0.10655 -0.2125 -0.3555 -0.8519 3650267 CMLD7_000039 COc1ccc(cc1)c2ccccc2[C@H]3[C@@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B22 compound treatment -0.667 -0.62161 -0.9197 -0.389 -0.2969 -0.4262 -0.187 -0.15055 -0.3002 -0.9504 -0.899 1863955 CMLD7_000040 Cc1cc(=O)c2cc(Cl)ccc2[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B23 mock treatment -0.15 -0.10461 -0.1548 -0.158 -0.065896 -0.0946 -0.133 -0.096555 -0.1925 -0.2551 -0.9645 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 B24 mock treatment -0.778 -0.73261 -1.0839 -0.571 -0.4789 -0.6874 -0.333 -0.29655 -0.5913 -1.3641 -0.9653 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C01 mock treatment -0.769 -0.72361 -1.0706 -0.85 -0.7579 -1.0879 -0.6 -0.56355 -1.1237 -1.895 -0.9998 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C02 mock treatment -0.9 -0.85461 -1.2644 -0.632 -0.5399 -0.775 -0.353 -0.31655 -0.6312 -1.5419 -0.9566 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C03 compound treatment -0.143 -0.097614 -0.1444 -0.294 -0.2019 -0.2898 0.0 0.036445 0.0727 -0.2088 -0.629 3650269 CMLD7_000041 CC(=O)c1ccc(cc1)c2cccc(c2)c3cc(=O)oc4ccc(cc34)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C04 compound treatment -0.208 -0.16261 -0.2406 -0.353 -0.2609 -0.3745 -0.143 -0.10655 -0.2125 -0.4778 -0.9687 3650270 CMLD7_000042 CC[C@H]1[C@@H](N(N=C1c2ccccc2)c3ccc(Br)cc3)C(=O)N4CCOC4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C05 compound treatment -0.409 -0.36361 -0.538 -0.118 -0.025896 -0.0372 0.143 0.17945 0.3578 -0.1255 -0.1939 3650272 CMLD7_000043 Cc1cccc(c1)C(=O)N2CCN([C@H](COCc3ccc(Cl)cc3)Cc4ccccc4)C(=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C06 compound treatment -0.286 -0.24061 -0.356 -0.187 -0.094896 -0.1362 -0.067 -0.030555 -0.0609 -0.3194 -0.8273 3650274 CMLD7_000044 Clc1ccc(cc1)[C@H]2[C@@H](N(N=C2c3cccc(Cl)c3)c4ccc(Br)cc4)C(=O)N5CCOC5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C07 compound treatment -0.583 -0.53761 -0.7954 -0.333 -0.2409 -0.3458 -0.222 -0.18555 -0.37 -0.8725 -0.9253 3650276 CMLD7_000045 COc1ccc(cc1)C2CC(=O)Oc3ccc(O)cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C08 compound treatment -0.238 -0.19261 -0.285 -0.235 -0.1429 -0.2051 -0.133 -0.096555 -0.1925 -0.3941 -0.9842 3650277 CMLD7_000046 Fc1ccc(cc1)C2=NN([C@H]([C@@H]2c3ccccc3)C(=O)N4CCOC4=O)c5ccc(Br)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C09 compound treatment -0.143 -0.097614 -0.1444 -0.5 -0.4079 -0.5855 -0.375 -0.33855 -0.675 -0.8112 -0.8961 3650279 CMLD7_000047 COc1cc(OC)c2ccc(=O)oc2c1C(CCN3CCOCC3)c4ccc5OCOc5c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C10 compound treatment -0.276 -0.23061 -0.3412 0.111 0.2031 0.2915 -0.312 -0.27555 -0.5494 -0.3459 -0.4875 3650280 CMLD7_000048 Cc1cccc(c1)C2=NN([C@H]([C@@H]2c3ccccc3)C(=O)N4CCOC4=O)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C11 compound treatment 0.0 0.045386 0.0672 -0.158 -0.065896 -0.0946 0.333 0.36945 0.7366 0.4095 0.5491 3650282 CMLD7_000049 CCOC(=O)C1N(c2ccccc2C(=C1C(=O)OC)C(=O)OC)S(=O)(=O)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C12 compound treatment -0.296 -0.25061 -0.3708 -0.158 -0.065896 -0.0946 -0.059 -0.022555 -0.045 -0.2947 -0.7647 3650283 CMLD7_000050 Cc1cccc(c1)C2=NN([C@H](CO)[C@H]2c3ccc(Cl)cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C13 compound treatment -0.36 -0.31461 -0.4655 -0.3 -0.2079 -0.2984 -0.368 -0.33155 -0.6611 -0.8227 -0.9546 3650285 CMLD7_000051 [O-][N+](=O)c1ccc(cc1)[C@H]2[C@@H](N(N=C2c3ccc(F)cc3)c4ccc(Br)cc4)C(=O)N5CCOC5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C14 compound treatment -0.571 -0.52561 -0.7777 -0.111 -0.018896 -0.0271 -0.312 -0.27555 -0.5494 -0.7819 -0.8208 3650287 CMLD7_000052 CCOC(=O)c1ccc(cc1)c2ccc(cc2)c3cc(=O)oc4cc(OC)c(OC)c(OC)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C15 compound treatment 0.1 0.14539 0.2151 -0.059 0.033104 0.0475 0.067 0.10345 0.2063 0.2707 0.897 3650288 CMLD7_000053 C[C@H]1[C@@H](N(N=C1c2ccc(F)cc2)c3ccc(Br)cc3)C(=O)N4CCOC4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C16 compound treatment 0.913 0.95839 1.418 0.529 0.6211 0.8916 0.429 0.46545 0.9281 1.8692 0.9761 3650290 CMLD7_000054 COc1cc(OC)c2c(cc(=O)oc2c1)c3cccc(c3)c4ccc(cc4)N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C17 compound treatment 0.045 0.090386 0.1337 -0.235 -0.1429 -0.2051 0.214 0.25045 0.4994 0.2471 0.4443 3650291 CMLD7_000055 CC(=O)c1ccc(cc1)c2c(C)cc3oc(=O)cc(c4ccccc4)c3c2C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C18 compound treatment 0.182 0.22739 0.3364 -0.437 -0.3449 -0.4951 0.071 0.10745 0.2142 0.0321 0.0505 3650292 CMLD7_000056 COc1ccc(cc1)C2CC(=O)Oc3c(ccc(C)c23)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C19 compound treatment -0.292 -0.24661 -0.3649 -0.08 0.012104 0.0174 -0.059 -0.022555 -0.045 -0.2266 -0.6157 3650293 CMLD7_000057 COc1ccc2OC(=O)CC(c3ccccc3OC)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C20 compound treatment -0.55 -0.50461 -0.7466 -0.176 -0.083896 -0.1204 -0.214 -0.17755 -0.354 -0.705 -0.8443 3650294 CMLD7_000058 CCOC(=O)/C=C/1\CC(Oc2c(OC)cccc12)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C21 compound treatment -0.048 -0.0026137 -0.0039 -0.5 -0.4079 -0.5855 -0.4 -0.36355 -0.7249 -0.7588 -0.8143 3650296 CMLD7_000059 Cc1cc(C)c2C(CC(=O)Oc2c1)c3ccccc3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C22 compound treatment 0.56 0.60539 0.8957 -0.176 -0.083896 -0.1204 -0.353 -0.31655 -0.6312 0.0832 0.0755 2093047 CMLD7_000060 COc1ccc(cc1)c2cc(=O)c3ccc(F)cc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C23 mock treatment -0.167 -0.12161 -0.1799 -0.737 -0.6449 -0.9257 -0.333 -0.29655 -0.5913 -0.9797 -0.8802 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 C24 mock treatment -0.846 -0.80061 -1.1846 -1.0 -0.9079 -1.3032 -0.588 -0.55155 -1.0997 -2.0713 -0.9976 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D01 mock treatment -1.073 -1.0276 -1.5204 -0.958 -0.8659 -1.243 -0.783 -0.74655 -1.4886 -2.4548 -0.9962 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D02 mock treatment -0.565 -0.51961 -0.7688 -0.412 -0.3199 -0.4592 -0.4 -0.36355 -0.7249 -1.1275 -0.9786 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D03 compound treatment -0.227 -0.18161 -0.2687 -0.077 0.015104 0.0217 -0.154 -0.11755 -0.2344 -0.2779 -0.7781 3650297 CMLD7_000061 O=C(NCc1ccccc1)OCCN2CCN(Cc3ccccc3)CCC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D04 compound treatment -0.269 -0.22361 -0.3308 -0.235 -0.1429 -0.2051 -0.071 -0.034555 -0.0689 -0.3492 -0.8834 3650298 CMLD7_000062 Cc1cc(=O)c2cc(F)ccc2[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D05 compound treatment -1.143 -1.0976 -1.624 -0.667 -0.5749 -0.8252 -0.312 -0.27555 -0.5494 -1.7313 -0.9099 3650299 CMLD7_000063 COc1cccc2C(CC(=O)Oc12)c3ccccc3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D06 compound treatment -0.348 -0.30261 -0.4477 -0.211 -0.1189 -0.1707 -0.211 -0.17455 -0.348 -0.558 -0.9422 3650300 CMLD7_000064 COc1cccc(c1)c2cc(=O)c3cc(NC(=O)c4ccc(cc4)N(C)C)ccc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D07 compound treatment -0.32 -0.27461 -0.4063 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 -0.1627 -0.3911 3650301 CMLD7_000065 Cc1ccc(cc1)S(=O)(=O)N2CCN([C@H](COCc3cccc(c3)C(F)(F)F)Cc4ccccc4)C(=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D08 compound treatment -0.259 -0.21361 -0.3161 -0.611 -0.5189 -0.7449 -0.591 -0.55455 -1.1057 -1.2509 -0.913 3650303 CMLD7_000066 COc1cccc(c1)c2cc(=O)c3cc(NC(=O)c4cccnc4)ccc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D09 compound treatment -0.095 -0.049614 -0.0734 -0.318 -0.2259 -0.3243 0.0 0.036445 0.0727 -0.1876 -0.5514 3650304 CMLD7_000067 COc1ccc(OC)c(c1)c2ccc(o2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D10 compound treatment -0.833 -0.78761 -1.1653 0.227 0.3191 0.4581 -0.19 -0.15355 -0.3062 -0.5851 -0.4539 3650305 CMLD7_000068 COc1ccc(cc1)C(=O)Nc2ccc3[nH]c(cc(=O)c3c2)c4cccc(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D11 compound treatment -0.419 -0.37361 -0.5528 -0.55 -0.4579 -0.6573 -0.294 -0.25755 -0.5135 -0.9951 -0.9945 3650306 CMLD7_000069 Brc1ccc(cc1)C2=NCCC(O2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D12 compound treatment -0.229 -0.18361 -0.2717 -0.579 -0.4869 -0.6989 -0.105 -0.068555 -0.1367 -0.6393 -0.8387 1648235 CMLD7_000070 COc1ccccc1c2ccc(o2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D13 compound treatment -0.714 -0.66861 -0.9892 -0.2 -0.1079 -0.1549 -0.105 -0.068555 -0.1367 -0.7395 -0.7317 3650307 CMLD7_000071 CC[C@@H]1[C@@H](CO)N(N=C1c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D14 compound treatment 0.125 0.17039 0.2521 0.211 0.3031 0.4351 -0.062 -0.025555 -0.051 0.3673 0.7268 3650309 CMLD7_000072 COc1cc2oc(=O)cc(c3cccc(c3)c4ccc(cc4)C(F)(F)F)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D15 compound treatment -0.174 -0.12861 -0.1903 -0.357 -0.2649 -0.3802 0.154 0.19045 0.3797 -0.1102 -0.1932 3650310 CMLD7_000073 COc1cc(OC)c2C(CC(=O)Oc2c1)c3ccccc3OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D16 compound treatment -0.185 -0.13961 -0.2066 -0.333 -0.2409 -0.3458 -0.214 -0.17755 -0.354 -0.5233 -0.9758 3650311 CMLD7_000074 COc1ccccc1C2CC(=O)Oc3cc(C)c(Cl)c(C)c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D17 compound treatment -0.321 -0.27561 -0.4078 -0.086 0.0061041 0.0088 0.125 0.16145 0.3219 -0.0445 -0.0857 3650312 CMLD7_000075 CC1C[C@H]2[C@@H](C=C1)[C@@H](N(Cc3ccccc3)C2=O)c4cccc(C)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D18 compound treatment 0.0 0.045386 0.0672 -0.182 -0.089896 -0.129 -0.187 -0.15055 -0.3002 -0.209 -0.6267 3650314 CMLD7_000076 COc1cc2OC(=O)CC(c3ccccc3C)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D19 compound treatment -0.125 -0.079614 -0.1178 -0.316 -0.2239 -0.3214 -0.091 -0.054555 -0.1088 -0.3164 -0.8808 3650315 CMLD7_000077 Cc1cccc(c1)C2=N[C@@H](Cc3ccccc3)CO2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D20 compound treatment -1.037 -0.99161 -1.4671 -1.0 -0.9079 -1.3032 -0.625 -0.58855 -1.1735 -2.277 -0.9959 3650317 CMLD7_000078 Cc1ccccc1C2CC(=O)Oc3ccc(O)cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D21 compound treatment -0.8 -0.75461 -1.1165 -0.35 -0.2579 -0.3702 -0.158 -0.12155 -0.2424 -0.9983 -0.8312 3650318 CMLD7_000079 COc1cc2oc(=O)cc(c3ccc(cc3)c4ccc(C#N)cc4)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D22 compound treatment -0.613 -0.56761 -0.8398 -0.091 0.0011041 0.0016 -0.043 -0.0065547 -0.0131 -0.4915 -0.5852 3650319 CMLD7_000080 IC1C2C[C@@H]([C@H]3C1CCN(Cc4ccccc4)C3=O)C(=O)O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D23 mock treatment -0.25 -0.20461 -0.3027 -1.238 -1.1459 -1.6449 -1.0 -0.96355 -1.9212 -2.2337 -0.8769 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 D24 mock treatment -0.636 -0.59061 -0.8738 -0.526 -0.4339 -0.6228 -0.368 -0.33155 -0.6611 -1.2458 -0.9884 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E01 mock treatment -0.111 -0.065614 -0.0971 -0.947 -0.8549 -1.2272 -0.588 -0.55155 -1.0997 -1.3995 -0.8478 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E02 mock treatment -0.316 -0.27061 -0.4004 -0.412 -0.3199 -0.4592 -0.2 -0.16355 -0.3261 -0.6846 -0.9906 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E03 compound treatment 0.111 0.15639 0.2314 0.111 0.2031 0.2915 0.214 0.25045 0.4994 0.5902 0.9477 3650321 CMLD7_000081 CCOC(=O)C1N(c2ccccc2C(=C1C(=O)OC)c3ccc(F)cc3)S(=O)(=O)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E04 compound treatment -0.278 -0.23261 -0.3442 -0.25 -0.1579 -0.2267 -0.214 -0.17755 -0.354 -0.534 -0.9828 3650322 CMLD7_000082 COc1ccccc1[C@H]2[C@@H](N(N=C2c3cccc(Cl)c3)c4ccc(Br)cc4)C(=O)N5CCOC5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E05 compound treatment -0.381 -0.33561 -0.4966 -0.2 -0.1079 -0.1549 0.188 0.22445 0.4475 -0.1177 -0.1716 3650324 CMLD7_000083 CCCCCCNC(=O)c1ccc(Br)o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E06 compound treatment 0.316 0.36139 0.5347 0.313 0.4051 0.5815 0.188 0.22445 0.4475 0.9028 0.9944 3650325 CMLD7_000084 Cc1cc2oc(=O)cc(c3ccccc3)c2c(C)c1c4ccoc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E07 compound treatment -0.444 -0.39861 -0.5898 -0.043 0.049104 0.0705 -0.133 -0.096555 -0.1925 -0.411 -0.6582 3650326 CMLD7_000085 [O-][N+](=O)c1ccc(cc1)[C@H]2[C@@H](N(N=C2c3cccc(Cl)c3)c4ccccc4)C(=O)N5CCOC5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E08 compound treatment 0.261 0.30639 0.4533 0.267 0.3591 0.5155 0.067 0.10345 0.2063 0.6784 0.9465 3650328 CMLD7_000086 COc1cc(OC)c2c(cc(=O)oc2c1C(CCN3CCOCC3)c4ccc(cc4)N(C)C)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E09 compound treatment -0.45 -0.40461 -0.5986 -0.556 -0.4639 -0.6659 -0.353 -0.31655 -0.6312 -1.0945 -0.9991 3650329 CMLD7_000087 CC(C)C[C@H]1COC(=N1)c2ccc(Br)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E10 compound treatment 0.105 0.15039 0.2225 -0.05 0.042104 0.0604 -0.067 -0.030555 -0.0609 0.1282 0.5375 3650331 CMLD7_000088 COc1ccc(cc1)C2C=CCN(CC(=O)N2Cc3cccc(F)c3)C(=O)OCC4c5ccccc5-c6ccccc46 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E11 compound treatment -0.25 -0.20461 -0.3027 -0.111 -0.018896 -0.0271 0.067 0.10345 0.2063 -0.0714 -0.1943 3650332 CMLD7_000089 CC[C@@H]1[C@@H](CO)N(N=C1c2cccc(C)c2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E12 compound treatment -0.435 -0.38961 -0.5765 -0.632 -0.5399 -0.775 -0.154 -0.11755 -0.2344 -0.9156 -0.9212 3650334 CMLD7_000090 O=c1cc([nH]c2ccccc12)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E13 compound treatment -0.5 -0.45461 -0.6726 -0.105 -0.012896 -0.0185 -0.059 -0.022555 -0.045 -0.425 -0.6302 3650335 CMLD7_000091 Oc1c(ccc2oc(cc(=O)c12)c3ccccc3Cl)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E14 compound treatment -0.278 -0.23261 -0.3442 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 -0.1782 -0.5038 3650336 CMLD7_000092 Fc1ccc(cc1)C2=NN([C@H]([C@@H]2c3ccc(Cl)cc3)C(=O)N4CCOC4=O)c5ccc(Br)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E15 compound treatment 0.167 0.21239 0.3142 0.211 0.3031 0.4351 0.133 0.16945 0.3379 0.6277 0.9897 3650338 CMLD7_000093 Cc1cc2oc(=O)cc(c3ccccc3)c2c(C)c1c4cccc(N)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E16 compound treatment -0.183 -0.13761 -0.2036 -0.467 -0.3749 -0.5381 -0.357 -0.32055 -0.6392 -0.7973 -0.9271 3650339 CMLD7_000094 COc1cccc2oc(SC)cc(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E17 compound treatment -0.25 -0.20461 -0.3027 -0.2 -0.1079 -0.1549 0.125 0.16145 0.3219 -0.0784 -0.1673 3650340 CMLD7_000095 Cc1cc2oc(=O)cc(c3ccccc3)c2c(C)c1c4sccc4C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E18 compound treatment -0.316 -0.27061 -0.4004 -0.187 -0.094896 -0.1362 0.067 0.10345 0.2063 -0.1907 -0.4053 3650341 CMLD7_000096 Cc1cc2oc(=O)cc(c3ccccc3)c2c(C)c1c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E19 compound treatment -0.474 -0.42861 -0.6342 -0.065 0.027104 0.0389 -0.267 -0.23055 -0.4597 -0.6091 -0.7767 3650342 CMLD7_000097 COc1ccc(cc1)C2C=CCC(CC(=O)N2Cc3cccc(F)c3)OCc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E20 compound treatment -0.522 -0.47661 -0.7052 -0.5 -0.4079 -0.5855 -0.214 -0.17755 -0.354 -0.9496 -0.9664 3650343 CMLD7_000098 COc1cc(OC)c2c(cc(=O)oc2c1)c3cccc(/C=C/c4ccc(F)cc4)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E21 compound treatment -0.65 -0.60461 -0.8946 -0.632 -0.5399 -0.775 -0.474 -0.43755 -0.8724 -1.4676 -0.9981 3650345 CMLD7_000099 CCOC(=O)C1(C)Oc2ccccc2C(=C1C(=O)OC)c3ccc(OC)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E22 compound treatment -0.8 -0.75461 -1.1165 -0.7 -0.6079 -0.8726 -0.4 -0.36355 -0.7249 -1.5669 -0.9844 3650346 CMLD7_000100 Cc1cc2OC(=O)CC(c3ccc4OCOc4c3)c2c(C)c1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E23 mock treatment -0.55 -0.50461 -0.7466 -0.474 -0.3819 -0.5482 -0.187 -0.15055 -0.3002 -0.9209 -0.9458 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 E24 mock treatment -0.087 -0.041614 -0.0616 -0.2 -0.1079 -0.1549 -0.444 -0.40755 -0.8126 -0.5941 -0.7162 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F01 mock treatment 0.105 0.15039 0.2225 -0.619 -0.5269 -0.7563 -0.333 -0.29655 -0.5913 -0.6496 -0.6592 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F02 mock treatment 0.1 0.14539 0.2151 -0.765 -0.6729 -0.9659 -0.4 -0.36355 -0.7249 -0.852 -0.6946 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F03 compound treatment -0.143 -0.097614 -0.1444 -0.667 -0.5749 -0.8252 -0.2 -0.16355 -0.3261 -0.7481 -0.8322 3650347 CMLD7_000101 COc1ccc2OC(=O)CC(c3cc(OC)c(OC)c(OC)c3)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F04 compound treatment -0.316 -0.27061 -0.4004 -0.235 -0.1429 -0.2051 -0.231 -0.19455 -0.3879 -0.5736 -0.9655 3650348 CMLD7_000102 Cc1ccc(cc1)S(=O)(=O)N2CCN([C@H](COCc3ccccc3)Cc4ccccc4)C(=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F05 compound treatment 0.0 0.045386 0.0672 -0.25 -0.1579 -0.2267 -0.071 -0.034555 -0.0689 -0.1319 -0.5355 3650350 CMLD7_000103 COc1ccc(cc1)C2C=CCN(CC(=O)N2Cc3cccc(F)c3)S(=O)(=O)c4ccc(C)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F06 compound treatment -0.522 -0.47661 -0.7052 -0.111 -0.018896 -0.0271 -0.071 -0.034555 -0.0689 -0.4626 -0.6524 3650351 CMLD7_000104 Cc1ccc(cc1)S(=O)(=O)N2CCN([C@H](COCc3ccc(Cl)cc3)Cc4ccccc4)C(=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F07 compound treatment -0.87 -0.82461 -1.2201 -0.636 -0.5439 -0.7807 -0.429 -0.39255 -0.7827 -1.6071 -0.9761 3650353 CMLD7_000105 CCC(C)C1C=CCCCC(=O)N1Cc2ccc(C)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F08 compound treatment -0.238 -0.19261 -0.285 -0.437 -0.3449 -0.4951 0.0 0.036445 0.0727 -0.4084 -0.7092 3650354 CMLD7_000106 CCOC(=O)C1C/C(=C\C(=O)C)/c2cccc(c2O1)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F09 compound treatment -0.75 -0.70461 -1.0425 -0.333 -0.2409 -0.3458 -0.467 -0.43055 -0.8585 -1.2972 -0.9305 3650356 CMLD7_000107 CCOC(=O)C1Oc2ccccc2C(=C1C(=O)OC)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F10 compound treatment -0.55 -0.50461 -0.7466 -0.167 -0.074896 -0.1075 -0.133 -0.096555 -0.1925 -0.6043 -0.7762 3650357 CMLD7_000108 COc1ccc2[nH]c(cc(=O)c2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F11 compound treatment -0.789 -0.74361 -1.1002 -0.737 -0.6449 -0.9257 -0.4 -0.36355 -0.7249 -1.5882 -0.9863 3650358 CMLD7_000109 CCCCC1=C(C(Oc2ccccc12)C(=O)OCC)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F12 compound treatment -0.852 -0.80661 -1.1934 -0.762 -0.6699 -0.9616 -0.529 -0.49255 -0.9821 -1.8112 -0.995 3650359 CMLD7_000110 COc1ccc(cc1)c2cc(=O)c3cc(F)ccc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F13 compound treatment 0.947 0.99239 1.4683 -0.2 -0.1079 -0.1549 -0.105 -0.068555 -0.1367 0.6794 0.4582 3650360 CMLD7_000111 Oc1ccc(NC(=O)c2ccc(Br)cc2)c3oc(cc(=O)c13)c4ccccc4Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F14 compound treatment 0.048 0.093386 0.1382 0.056 0.1481 0.2126 -0.687 -0.65055 -1.2971 -0.5464 -0.4134 3650361 CMLD7_000112 Fc1cccc(c1)c2cc(=O)c3ccccc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F15 compound treatment -0.227 -0.18161 -0.2687 -0.421 -0.3289 -0.4721 -0.562 -0.52555 -1.0479 -1.0327 -0.8749 3650362 CMLD7_000113 Cc1cc2oc(=O)cc(c3ccccc3)c2c(C)c1c4ccc(F)c(Cl)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F16 compound treatment -0.211 -0.16561 -0.245 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 -0.0721 -0.2773 3650363 CMLD7_000114 Cc1ccc2[nH]c(cc(=O)c2c1)c3cccc(F)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F17 compound treatment -0.318 -0.27261 -0.4033 -0.353 -0.2609 -0.3745 -0.214 -0.17755 -0.354 -0.6535 -0.9986 3650364 CMLD7_000115 COc1cc(OC)c2C(CC(=O)Oc2c1)c3ccc4OCOc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F18 compound treatment 0.227 0.27239 0.403 0.118 0.2101 0.3016 0.0 0.036445 0.0727 0.4488 0.8824 3650365 CMLD7_000116 COc1ccc(COc2cc(nc3ccc(NC(=O)c4ccc(cc4)N(C)C)cc23)c5cccc(OC)c5)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F19 compound treatment -0.36 -0.31461 -0.4655 -0.545 -0.4529 -0.6501 -0.067 -0.030555 -0.0609 -0.6793 -0.8471 3650366 CMLD7_000117 CCOC(=O)C1(C)Oc2ccccc2C(=C1C(=O)OC)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F20 compound treatment -0.273 -0.22761 -0.3368 -0.25 -0.1579 -0.2267 -0.067 -0.030555 -0.0609 -0.3605 -0.8782 3650367 CMLD7_000118 COc1ccc(COc2cc(nc3ccc(NC(=O)c4cccnc4)cc23)c5cccc(OC)c5)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F21 compound treatment -0.55 -0.50461 -0.7466 -0.6 -0.5079 -0.7291 -0.2 -0.16355 -0.3261 -1.0403 -0.9515 3650368 CMLD7_000119 COc1ccc(Cl)cc1c2ccc(o2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F22 compound treatment -0.2 -0.15461 -0.2288 -0.118 -0.025896 -0.0372 0.067 0.10345 0.2063 -0.0345 -0.111 3650369 CMLD7_000120 COc1ccc(COc2cc(nc3ccc(NC(=O)c4ccc(C)cc4)cc23)c5cccc(OC)c5)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F23 mock treatment -1.0 -0.95461 -1.4124 -1.053 -0.9609 -1.3793 -0.6 -0.56355 -1.1237 -2.2606 -0.9951 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 F24 mock treatment -1.0 -0.95461 -1.4124 -0.333 -0.2409 -0.3458 -0.059 -0.022555 -0.045 -1.0411 -0.7156 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G01 mock treatment -0.957 -0.91161 -1.3488 -0.526 -0.4339 -0.6228 -0.611 -0.57455 -1.1456 -1.7997 -0.9593 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G02 mock treatment -0.182 -0.13661 -0.2021 -0.368 -0.2759 -0.396 -0.312 -0.27555 -0.5494 -0.6626 -0.9374 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G03 compound treatment 0.0 0.045386 0.0672 -0.125 -0.032896 -0.0472 -0.071 -0.034555 -0.0689 -0.0283 -0.2638 3650370 CMLD7_000121 Cc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G04 compound treatment -0.048 -0.0026137 -0.0039 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 -0.0298 -0.2118 3650371 CMLD7_000122 COc1ccccc1C2CC(=O)Oc3cc(C)c(Cl)cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G05 compound treatment 0.182 0.22739 0.3364 0.167 0.2591 0.3719 0.214 0.25045 0.4994 0.6973 0.9852 3650372 CMLD7_000123 Nc1ccc2oc(cc(=O)c2c1O)c3ccccc3Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G06 compound treatment 0.045 0.090386 0.1337 -0.375 -0.2829 -0.4061 -0.143 -0.10655 -0.2125 -0.2799 -0.5863 3650373 CMLD7_000124 COc1cc(cc(OC)c1OC)C2CC(=O)Oc3c(ccc(C)c23)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G07 compound treatment 0.217 0.26239 0.3882 0.063 0.1551 0.2226 -0.375 -0.33855 -0.675 -0.0371 -0.0458 3650374 CMLD7_000125 COc1ccc(cc1)c2cccc(c2)c3cc(=O)oc4ccc(cc34)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G08 compound treatment -0.25 -0.20461 -0.3027 -0.375 -0.2829 -0.4061 -0.143 -0.10655 -0.2125 -0.5319 -0.9684 3650375 CMLD7_000126 COc1cc(OC)c2C(CC(=O)Oc2c1)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G09 compound treatment 0.0 0.045386 0.0672 -0.062 0.030104 0.0432 -0.133 -0.096555 -0.1925 -0.0474 -0.2276 3650376 CMLD7_000127 COc1cc(OC)c2c(cc(=O)oc2c1)c3cccc(c3)c4ccc(cc4)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G10 compound treatment -0.25 -0.20461 -0.3027 -0.222 -0.1299 -0.1865 0.0 0.036445 0.0727 -0.2405 -0.6627 3650377 CMLD7_000128 C[C@@H]1CC=C[C@H]2[C@@H](N(Cc3ccccc3)C(=O)[C@H]21)c4cccc(C#Cc5ccccc5)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G11 compound treatment -1.0 -0.95461 -1.4124 -0.842 -0.7499 -1.0764 -0.118 -0.081555 -0.1626 -1.5308 -0.8584 3650379 CMLD7_000129 COc1ccccc1C2CC(=O)Oc3cc(O)ccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G12 compound treatment -0.68 -0.63461 -0.9389 -0.778 -0.6859 -0.9846 -0.294 -0.25755 -0.5135 -1.407 -0.9676 3650380 CMLD7_000130 COc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G13 compound treatment -0.88 -0.83461 -1.2349 -0.421 -0.3289 -0.4721 -0.412 -0.37555 -0.7488 -1.4179 -0.9332 3650381 CMLD7_000131 CCOC(=O)C1Oc2ccccc2C(=C1C(=O)OC)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G14 compound treatment -0.409 -0.36361 -0.538 -0.294 -0.2019 -0.2898 0.188 0.22445 0.4475 -0.2196 -0.2899 3650382 CMLD7_000132 Fc1ccc(cc1)[C@H]2[C@@H](N(N=C2c3ccc(F)cc3)c4ccc(Br)cc4)C(=O)N5CCOC5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G15 compound treatment -0.048 -0.0026137 -0.0039 -0.118 -0.025896 -0.0372 0.071 0.10745 0.2142 0.1 0.4598 3650384 CMLD7_000133 C[C@H]1[C@@H](N(N=C1c2cccc(Cl)c2)c3ccccc3)C(=O)N4CCOC4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G16 compound treatment -0.304 -0.25861 -0.3826 -0.118 -0.025896 -0.0372 0.133 0.16945 0.3379 -0.0473 -0.0924 3650386 CMLD7_000134 COc1ccccc1[C@H]2[C@@H](N(N=C2c3cccc(C)c3)c4ccccc4)C(=O)N5CCOC5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G17 compound treatment -0.273 -0.22761 -0.3368 -0.294 -0.2019 -0.2898 -0.214 -0.17755 -0.354 -0.5662 -0.9966 3650388 CMLD7_000135 C[C@H]1[C@@H](N(N=C1c2ccccc2)c3ccc(Br)cc3)C(=O)N4CCOC4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G18 compound treatment 0.0 0.045386 0.0672 -0.125 -0.032896 -0.0472 -0.071 -0.034555 -0.0689 -0.0283 -0.2638 3650390 CMLD7_000136 CC[C@H]1[C@@H](N(N=C1c2cccc(Cl)c2)c3ccccc3)C(=O)N4CCOC4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G19 compound treatment -0.125 -0.079614 -0.1178 -0.059 0.033104 0.0475 0.067 0.10345 0.2063 0.0785 0.3241 3650392 CMLD7_000137 CCCCCCCCC#Cc1nc(C)ccc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G20 compound treatment 0.05 0.095386 0.1411 -0.062 0.030104 0.0432 0.133 0.16945 0.3379 0.3015 0.8177 3650393 CMLD7_000138 Cc1ccc(cc1)c2c(C)cc3oc(=O)cc(c4ccccc4)c3c2C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G21 compound treatment 0.19 0.23539 0.3483 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.4725 0.9395 3650394 CMLD7_000139 COc1cc2oc(=O)cc(c3ccc(cc3)c4cccc(N)c4)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G22 compound treatment -0.045 3.8632E-4 6.0E-4 -0.267 -0.1749 -0.2511 -0.235 -0.19855 -0.3959 -0.3732 -0.7961 3650395 CMLD7_000140 COc1ccc(cc1)c2cccc(c2)c3cc(=O)oc4cc5OCOc5cc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G23 mock treatment -0.609 -0.56361 -0.8339 -1.105 -1.0129 -1.454 -0.176 -0.13955 -0.2783 -1.4816 -0.872 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 G24 mock treatment -1.269 -1.2236 -1.8104 -0.789 -0.6969 -1.0004 -0.529 -0.49255 -0.9821 -2.1898 -0.9564 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H01 mock treatment -1.12 -1.0746 -1.5899 -0.941 -0.8489 -1.2186 -0.526 -0.48955 -0.9761 -2.1851 -0.9806 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H02 mock treatment -0.625 -0.57961 -0.8576 -0.211 -0.1189 -0.1707 -0.125 -0.088555 -0.1766 -0.6956 -0.7798 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H03 compound treatment 0.261 0.30639 0.4533 -0.375 -0.2829 -0.4061 0.0 0.036445 0.0727 0.0692 0.1129 3650396 CMLD7_000141 CCOc1ccccc1c2ccc(s2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H04 compound treatment -0.731 -0.68561 -1.0144 -0.389 -0.2969 -0.4262 -0.267 -0.23055 -0.4597 -1.0971 -0.9201 3650397 CMLD7_000142 COc1ccc(cc1)C2CC(=O)Oc3cc4OCOc4cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H05 compound treatment -0.25 -0.20461 -0.3027 -0.017 0.075104 0.1078 0.0 0.036445 0.0727 -0.0706 -0.2142 3650398 CMLD7_000143 CC(=O)c1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H06 compound treatment -0.583 -0.53761 -0.7954 -0.25 -0.1579 -0.2267 -0.125 -0.088555 -0.1766 -0.692 -0.8183 3650399 CMLD7_000144 COc1ccc(cc1)c2cc(=O)c3ccccc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H07 compound treatment -1.042 -0.99661 -1.4745 -0.55 -0.4579 -0.6573 -0.316 -0.27955 -0.5574 -1.5526 -0.9091 3650400 CMLD7_000145 COc1ccccc1c2[se]c3ccccc3c2I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H08 compound treatment -0.926 -0.88061 -1.3029 -0.75 -0.6579 -0.9444 -0.364 -0.32755 -0.6531 -1.6746 -0.9642 3650401 CMLD7_000146 Fc1cccc(c1)c2cc(=O)c3ccc(Cl)cc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H09 compound treatment -0.276 -0.23061 -0.3412 0.056 0.1481 0.2126 0.059 0.095445 0.1903 0.0356 0.0801 3650402 CMLD7_000147 CC(C)c1ccc(C)c2c(cc(=O)oc12)c3ccc(cc3)c4ccc(cc4)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H10 compound treatment -0.323 -0.27761 -0.4107 -0.174 -0.081896 -0.1176 0.156 0.19245 0.3837 -0.0835 -0.1454 3650403 CMLD7_000148 COc1ccccc1[C@H]2[C@@H](N(N=C2c3ccc(F)cc3)c4ccc(Br)cc4)C(=O)N5CCOC5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H11 compound treatment -1.031 -0.98561 -1.4583 -0.545 -0.4529 -0.6501 -0.364 -0.32755 -0.6531 -1.5943 -0.9242 3650405 CMLD7_000149 COc1cc2OC(=O)CC(c3ccc4OCOc4c3)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H12 compound treatment -0.687 -0.64161 -0.9493 -0.55 -0.4579 -0.6573 -0.4 -0.36355 -0.7249 -1.3461 -0.9873 3650406 CMLD7_000150 COc1cc(OC)cc(c1)c2sc3ccccc3c(=O)c2I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H13 compound treatment -0.043 0.0023863 0.0035 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.1692 0.7397 3650407 CMLD7_000151 COc1ccccc1C2CC(=O)Oc3c(ccc(C)c23)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H14 compound treatment -0.52 -0.47461 -0.7022 -0.412 -0.3199 -0.4592 -0.294 -0.25755 -0.5135 -0.967 -0.983 3650408 CMLD7_000152 CCOC(=O)C1N(c2cc(OC)ccc2C(=C1C(=O)OC)c3ccc(OC)cc3)S(=O)(=O)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H15 compound treatment -0.538 -0.49261 -0.7288 -0.045 0.047104 0.0676 -0.286 -0.24955 -0.4976 -0.669 -0.7559 3650409 CMLD7_000153 CCOC(=O)C1Oc2ccccc2C(=C1C(=O)OC)c3cccc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H16 compound treatment -0.107 -0.061614 -0.0912 -0.167 -0.074896 -0.1075 0.0 0.036445 0.0727 -0.0727 -0.4587 3650410 CMLD7_000154 CCCCCCCCc1[se]c2ccccc2c1[Se]c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H17 compound treatment -0.071 -0.025614 -0.0379 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.0475 0.5015 3650411 CMLD7_000155 Fc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H18 compound treatment 0.167 0.21239 0.3142 0.15 0.2421 0.3475 0.278 0.31445 0.627 0.7441 0.9506 3650412 CMLD7_000156 CC(C)c1ccc(C)c2c(cc(=O)oc12)c3ccc(cc3)c4ccc(cc4)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H19 compound treatment -0.357 -0.31161 -0.461 -0.238 -0.1459 -0.2094 -0.211 -0.17455 -0.348 -0.588 -0.957 3650413 CMLD7_000157 COc1ccc(cc1)c2c(C)cc3oc(=O)cc(c4ccccc4)c3c2C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H20 compound treatment -0.818 -0.77261 -1.1431 -0.857 -0.7649 -1.098 -0.4 -0.36355 -0.7249 -1.7124 -0.9825 3650414 CMLD7_000158 COc1cc(cc(OC)c1OC)C2CC(=O)Oc3ccc(O)cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H21 compound treatment -0.875 -0.82961 -1.2275 -0.6 -0.5079 -0.7291 -0.238 -0.20155 -0.4019 -1.3616 -0.9181 3650415 CMLD7_000159 COc1cc(cc(OC)c1OC)C2CC(=O)Oc3cc(C)cc(C)c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H22 compound treatment -0.696 -0.65061 -0.9626 -0.217 -0.1249 -0.1793 -0.2 -0.16355 -0.3261 -0.8476 -0.8212 3650416 CMLD7_000160 CCOC(=O)C1N(c2ccccc2C(=C1C(=O)C)c3ccccc3)S(=O)(=O)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H23 mock treatment -0.382 -0.33661 -0.498 -1.185 -1.0929 -1.5688 -0.652 -0.61555 -1.2274 -1.9019 -0.9263 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 H24 mock treatment -1.594 -1.5486 -2.2913 -0.583 -0.4909 -0.7047 -0.35 -0.31355 -0.6252 -2.0907 -0.8439 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I01 mock treatment -0.421 -0.37561 -0.5557 -1.167 -1.0749 -1.543 -0.611 -0.57455 -1.1456 -1.8731 -0.9363 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I02 mock treatment -0.167 -0.12161 -0.1799 -0.588 -0.4959 -0.7118 -0.333 -0.29655 -0.5913 -0.8563 -0.9083 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I03 compound treatment -0.368 -0.32261 -0.4773 -0.235 -0.1429 -0.2051 -0.133 -0.096555 -0.1925 -0.5052 -0.9118 3650417 CMLD7_000161 COc1cc2oc(=O)cc(c3ccc(cc3)c4ccc(O)cc4)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I04 compound treatment -0.014 0.031386 0.0464 -0.067 0.025104 0.036 -0.071 -0.034555 -0.0689 0.0078 0.0865 3650418 CMLD7_000162 COc1ccc(cc1F)c2ccc(cc2)c3cc(=O)oc4cc(OC)c(OC)c(OC)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I05 compound treatment -0.2 -0.15461 -0.2288 -0.125 -0.032896 -0.0472 -0.025 0.011445 0.0228 -0.1462 -0.6228 3650419 CMLD7_000163 CC(C)c1ccc(C)c2C(CC(=O)Oc12)c3ccc4OCOc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I06 compound treatment -0.211 -0.16561 -0.245 -0.062 0.030104 0.0432 -0.143 -0.10655 -0.2125 -0.2392 -0.731 3650420 CMLD7_000164 COc1ccc(cc1OC)c2ccc(cc2)c3cc(=O)oc4cc(OC)c(OC)c(OC)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I07 compound treatment -0.476 -0.43061 -0.6371 -0.222 -0.1299 -0.1865 0.0 0.036445 0.0727 -0.4335 -0.6492 3650421 CMLD7_000165 Cc1cccc(c1)[C@H]2[C@@H]3C=CCC[C@@]3(C)C(=O)N2Cc4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I08 compound treatment 1.238 1.2834 1.7049 0.563 0.6551 0.9404 0.333 0.36945 0.7366 1.9526 0.9379 3650423 CMLD7_000166 CN(C)c1ccc(cc1)c2c(C)cc3oc(=O)cc(c4ccccc4)c3c2C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I09 compound treatment -0.143 -0.097614 -0.1444 -0.316 -0.2239 -0.3214 -0.222 -0.18555 -0.37 -0.4825 -0.9445 3650424 CMLD7_000167 Oc1ccc(NC(=O)c2ccccc2Cl)c3oc(cc(=O)c13)c4ccccc4Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I10 compound treatment -0.05 -0.0046137 -0.0068 -0.333 -0.2409 -0.3458 -0.143 -0.10655 -0.2125 -0.3262 -0.8038 3650425 CMLD7_000168 COc1cc(OC)c2c(cc(=O)oc2c1)c3cccc(c3)c4sccc4C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I11 compound treatment -0.45 -0.40461 -0.5986 -0.263 -0.1709 -0.2453 -0.25 -0.21355 -0.4258 -0.7331 -0.9465 3650426 CMLD7_000169 C[C@]12CCC=C[C@H]2[C@@H](N(Cc3ccccc3)C1=O)c4ccccc4Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I12 compound treatment -0.302 -0.25661 -0.3797 -0.25 -0.1579 -0.2267 -0.333 -0.29655 -0.5913 -0.6915 -0.9365 3650428 CMLD7_000170 Oc1ccc2C(CC(=O)Oc2c1)c3ccc4OCOc4c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I13 compound treatment -0.053 -0.0076137 -0.0113 -0.412 -0.3199 -0.4592 0.167 0.20345 0.4056 -0.0374 -0.0611 3650429 CMLD7_000171 Cc1cccc(COC[C@H](Cc2ccccc2)N3CCN(CCC3=O)C(=O)c4cccc(C)c4)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I14 compound treatment -0.421 -0.37561 -0.5557 -0.278 -0.1859 -0.2668 0.0 0.036445 0.0727 -0.433 -0.6975 3650431 CMLD7_000172 CCOC(=O)C1N(c2ccccc2C(=C1C(=O)OC)CC(C)C)S(=O)(=O)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I15 compound treatment -0.421 -0.37561 -0.5557 -0.437 -0.3449 -0.4951 -0.143 -0.10655 -0.2125 -0.7294 -0.9423 3650432 CMLD7_000173 C[C@H]1[C@@H](N(N=C1c2cccc(C)c2)c3ccccc3)C(=O)N4CCOC4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I16 compound treatment -0.889 -0.84361 -1.2482 -0.437 -0.3449 -0.4951 -0.357 -0.32055 -0.6392 -1.3755 -0.9249 3650434 CMLD7_000174 CCCCCC[C@H]1[C@H](Oc2c(cccc2C1=C)C(F)(F)F)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I17 compound treatment -1.526 -1.4806 -2.1906 -0.687 -0.5949 -0.8539 -0.057 -0.020555 -0.041 -1.7815 -0.7576 3650436 CMLD7_000175 CCOC(=O)C1Oc2ccccc2C(=C1C(=O)OC)c3ccoc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I18 compound treatment -0.158 -0.11261 -0.1666 -0.267 -0.1749 -0.2511 0.071 0.10745 0.2142 -0.1175 -0.3177 3650437 CMLD7_000176 COc1ccccc1[C@H]2[C@@H](N(N=C2c3cccc(C)c3)c4ccc(Br)cc4)C(=O)N5CCOC5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I19 compound treatment 0.316 0.36139 0.5347 -0.1 -0.0078959 -0.0113 0.143 0.17945 0.3578 0.5087 0.7906 3650439 CMLD7_000177 Cc1cccc(c1)C(=O)N2CCN([C@H](COCc3ccccc3)Cc4ccccc4)C(=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I20 compound treatment -0.286 -0.24061 -0.356 -0.187 -0.094896 -0.1362 0.067 0.10345 0.2063 -0.1651 -0.3809 3650441 CMLD7_000178 OC[C@@H]1[C@H](C(=NN1c2ccccc2)c3ccc(F)cc3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I21 compound treatment -0.571 -0.52561 -0.7777 -0.588 -0.4959 -0.7118 -0.222 -0.18555 -0.37 -1.0736 -0.9609 3650443 CMLD7_000179 Cc1ccccc1C2CC(=O)Oc3cc(C)c(Br)c(C)c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I22 compound treatment -0.1 -0.054614 -0.0808 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 -0.0742 -0.4576 3650444 CMLD7_000180 Cc1cc2oc(=O)cc(c3ccccc3)c2c(C)c1c4ccc(cc4)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I23 mock treatment -0.7 -0.65461 -0.9685 -0.556 -0.4639 -0.6659 -0.187 -0.15055 -0.3002 -1.117 -0.9208 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 I24 mock treatment -0.233 -0.18761 -0.2776 -0.333 -0.2409 -0.3458 -0.316 -0.27955 -0.5574 -0.6817 -0.9571 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J01 mock treatment -0.368 -0.32261 -0.4773 0.421 0.5131 0.7365 0.684 0.72045 1.4365 0.979 0.5816 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J02 mock treatment -0.052 -0.0066137 -0.0098 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 0.0206 0.2641 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J03 compound treatment 1.0 1.0454 1.5467 0.318 0.4101 0.5887 0.278 0.31445 0.627 1.5949 0.9012 3650445 CMLD7_000181 COc1ccc2[nH]c(cc(=O)c2c1)c3ccc(F)cc3F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J04 compound treatment -0.579 -0.53361 -0.7895 -0.312 -0.2199 -0.3157 -0.077 -0.040555 -0.0809 -0.6848 -0.8017 3650446 CMLD7_000182 CCCCCC[C@H]1[C@H](Oc2c(OC)cccc2C1=C)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J05 compound treatment -0.045 3.8632E-4 6.0E-4 0.056 0.1481 0.2126 0.071 0.10745 0.2142 0.2468 0.8176 3650448 CMLD7_000183 OC(=O)c1ccc(o1)c2ccccc2Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J06 compound treatment -0.435 -0.38961 -0.5765 -0.125 -0.032896 -0.0472 -0.214 -0.17755 -0.354 -0.5645 -0.8324 1548876 CMLD7_000184 Cc1cc(=O)c2ccc(Cl)cc2[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J07 compound treatment 0.148 0.19339 0.2861 -0.421 -0.3289 -0.4721 0.125 0.16145 0.3219 0.0785 0.1228 3650449 CMLD7_000185 COc1ccc(cc1)c2cccc(c2)c3cc(=O)oc4cc(OC)c(OC)c(OC)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J08 compound treatment -0.5 -0.45461 -0.6726 -0.6 -0.5079 -0.7291 -0.333 -0.29655 -0.5913 -1.1507 -0.9964 3650450 CMLD7_000186 Clc1ccc2[nH]c(cc(=O)c2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J09 compound treatment -0.1 -0.054614 -0.0808 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.0227 0.1917 3650451 CMLD7_000187 CCOC(=O)C1N(c2ccccc2C(=C1C(=O)OC)c3ccc(OC)cc3)S(=O)(=O)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J10 compound treatment 0.158 0.20339 0.3009 -0.167 -0.074896 -0.1075 0.067 0.10345 0.2063 0.2308 0.6067 3650452 CMLD7_000188 COc1cc2[nH]c(cc(=O)c2cc1OC)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J11 compound treatment 0.045 0.090386 0.1337 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1955 0.9697 3650453 CMLD7_000189 COc1ccc(cc1)c2cccc(c2)[C@H]3[C@@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J12 compound treatment -0.069 -0.023614 -0.0349 -0.3 -0.2079 -0.2984 -0.118 -0.081555 -0.1626 -0.2864 -0.8382 3650455 CMLD7_000190 COc1cccc(c1)c2cc(=O)c3cc(NC(=O)c4ccccc4)ccc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J13 compound treatment 0.158 0.20339 0.3009 -0.333 -0.2409 -0.3458 -0.167 -0.13055 -0.2603 -0.1762 -0.3342 3650456 CMLD7_000191 FC(F)(F)c1ccc(cc1)c2noc(c2I)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J14 compound treatment -0.075 -0.029614 -0.0438 -0.471 -0.3789 -0.5439 -0.267 -0.23055 -0.4597 -0.6047 -0.8476 3650457 CMLD7_000192 COc1ccc(COc2cc(nc3ccc(NC(=O)C)cc23)c4cccc(OC)c4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J15 compound treatment -0.458 -0.41261 -0.6105 -0.4 -0.3079 -0.442 -0.235 -0.19855 -0.3959 -0.8362 -0.9822 3650458 CMLD7_000193 Oc1ccc2OC(=O)CC(c3ccc4OCOc4c3)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J16 compound treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 -0.071 -0.034555 -0.0689 0.118 0.575 3650459 CMLD7_000194 COc1ccc(COc2cc(nc3ccc(NC(=O)c4ccc(OC)cc4)cc23)c5cccc(OC)c5)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J17 compound treatment -0.429 -0.38361 -0.5676 -0.294 -0.2019 -0.2898 -0.143 -0.10655 -0.2125 -0.6177 -0.9195 3650460 CMLD7_000195 Cc1ccc(CN2C(C=CC[C@@H](CC2=O)NS(=O)(=O)c3ccc4ccccc4c3)c5ccc(C)cc5)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J18 compound treatment -0.348 -0.30261 -0.4477 -0.471 -0.3789 -0.5439 -0.286 -0.24955 -0.4976 -0.8598 -0.9969 3650462 CMLD7_000196 Cc1ccccc1c2ccc(s2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J19 compound treatment 0.037 0.082386 0.1219 -0.444 -0.3519 -0.5051 -0.235 -0.19855 -0.3959 -0.4498 -0.6886 3650463 CMLD7_000197 COc1cc(cc(OC)c1OC)C(CCN2CCOCC2)c3c(OC)cc(OC)c4c(cc(=O)oc34)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J20 compound treatment -0.05 -0.0046137 -0.0068 0.067 0.1591 0.2284 0.143 0.17945 0.3578 0.3345 0.7879 3650464 CMLD7_000198 CC(C)c1ccc(C)c2c(cc(=O)oc12)c3ccc(cc3)c4ccc(C)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J21 compound treatment -0.667 -0.62161 -0.9197 -0.526 -0.4339 -0.6228 -0.375 -0.33855 -0.675 -1.2803 -0.985 3650465 CMLD7_000199 COc1ccc(Cl)cc1c2ccc(s2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J22 compound treatment -0.1 -0.054614 -0.0808 -0.059 0.033104 0.0475 -0.125 -0.088555 -0.1766 -0.1212 -0.6061 3650466 CMLD7_000200 COc1cc(cc(OC)c1OC)C(CCN2CCOCC2)c3c(OC)cc(OC)c4ccc(=O)oc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J23 mock treatment -0.381 -0.33561 -0.4966 -1.056 -0.9639 -1.3836 -0.562 -0.52555 -1.0479 -1.6905 -0.9364 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 J24 mock treatment -0.103 -0.057614 -0.0852 -0.286 -0.1939 -0.2783 -0.278 -0.24155 -0.4816 -0.488 -0.8671 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K01 mock treatment -0.423 -0.37761 -0.5587 -0.263 -0.1709 -0.2453 -0.556 -0.51955 -1.0359 -1.0623 -0.8836 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K02 mock treatment -0.913 -0.86761 -1.2837 -0.435 -0.3429 -0.4922 -0.187 -0.15055 -0.3002 -1.1986 -0.8518 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K03 compound treatment -0.476 -0.43061 -0.6371 -0.5 -0.4079 -0.5855 -0.035 0.0014453 0.0029 -0.7042 -0.8138 3650467 CMLD7_000201 CCOC(=O)C1Oc2ccccc2C(=C1C(=O)OC)c3ccc(F)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K04 compound treatment -0.087 -0.041614 -0.0616 -0.059 0.033104 0.0475 -0.133 -0.096555 -0.1925 -0.1193 -0.5744 3650468 CMLD7_000202 COc1cc2oc(=O)cc(c3ccc(cc3)c4ccc(NC(=O)C)cc4)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K05 compound treatment 0.0 0.045386 0.0672 -0.235 -0.1429 -0.2051 0.0 0.036445 0.0727 -0.0377 -0.1655 3650469 CMLD7_000203 CC(C)[C@H]1COC(=N1)c2cc(Cl)cc(Cl)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K06 compound treatment -0.375 -0.32961 -0.4877 -0.412 -0.3199 -0.4592 -0.214 -0.17755 -0.354 -0.7511 -0.9913 3650471 CMLD7_000204 COc1cc2oc(=O)cc(c3ccc(cc3)c4ccc(OC(F)(F)F)cc4)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K07 compound treatment -0.391 -0.34561 -0.5114 -0.235 -0.1429 -0.2051 -0.067 -0.030555 -0.0609 -0.4488 -0.8097 3650472 CMLD7_000205 OC[C@@H]1[C@H](C(=NN1c2ccccc2)c3cccc(Cl)c3)c4ccc(F)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K08 compound treatment 0.045 0.090386 0.1337 0.0 0.092104 0.1322 -0.187 -0.15055 -0.3002 -0.0198 -0.0558 3650474 CMLD7_000206 COc1cc(OC)c2c(cc(=O)oc2c1)c3cccc(c3)c4ccc(OC(F)(F)F)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K09 compound treatment 0.0 0.045386 0.0672 -0.471 -0.3789 -0.5439 -0.2 -0.16355 -0.3261 -0.4635 -0.7269 3650475 CMLD7_000207 COC(=O)c1ccc2n(C)c(c(I)c2c1)c3ccc(OC)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K10 compound treatment -0.375 -0.32961 -0.4877 -0.316 -0.2239 -0.3214 -0.167 -0.13055 -0.2603 -0.6174 -0.9655 3650476 CMLD7_000208 COc1ccc2OC(=O)CC(c3ccc(C)cc3)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K11 compound treatment 0.043 0.088386 0.1308 -0.368 -0.2759 -0.396 0.056 0.092445 0.1843 -0.0467 -0.1025 3650477 CMLD7_000209 COc1cc2oc(=O)cc(c3ccc(cc3)c4sccc4C=O)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K12 compound treatment -0.385 -0.33961 -0.5025 -0.684 -0.5919 -0.8496 -0.294 -0.25755 -0.5135 -1.0771 -0.968 3650478 CMLD7_000210 CCOC(=O)C1N(c2ccccc2C(=C1C(=O)OCC)C)S(=O)(=O)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K13 compound treatment -0.241 -0.19561 -0.2894 -0.474 -0.3819 -0.5482 -0.833 -0.79655 -1.5883 -1.4006 -0.8215 3650479 CMLD7_000211 COc1cc(cc(OC)c1OC)C2CC(=O)Oc3cc4OCOc4cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K14 compound treatment -0.261 -0.21561 -0.319 -0.364 -0.2719 -0.3903 -0.125 -0.088555 -0.1766 -0.5115 -0.9576 3650480 CMLD7_000212 CC[C@H]1[C@@H](N(N=C1c2ccc(F)cc2)c3ccc(Br)cc3)C(=O)N4CCOC4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K15 compound treatment 0.227 0.27239 0.403 0.125 0.2171 0.3116 -0.035 0.0014453 0.0029 0.4143 0.8132 3650482 CMLD7_000213 CCCCCC1[C@H]2CCCC(=O)N3CC[C@@H](CC1=O)[C@@H]23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K16 compound treatment -0.364 -0.31861 -0.4714 -0.312 -0.2199 -0.3157 -0.067 -0.030555 -0.0609 -0.4896 -0.858 3650484 CMLD7_000214 COc1cc2oc(=O)cc(c3cccc(c3)c4cccc(C)c4)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K17 compound treatment -0.318 -0.27261 -0.4033 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 -0.2124 -0.5161 3650485 CMLD7_000215 CCOC(=O)C1N(c2ccccc2C(=C1C(=O)OC)C3=CCCCC3)S(=O)(=O)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K18 compound treatment -0.304 -0.25861 -0.3826 -0.235 -0.1429 -0.2051 -0.214 -0.17755 -0.354 -0.5437 -0.9706 3650486 CMLD7_000216 COc1cc(OC)c2c(cc(=O)oc2c1)c3cccc(c3)c4ccc(O)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K19 compound treatment -0.182 -0.13661 -0.2021 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 -0.102 -0.4638 3650487 CMLD7_000217 Clc1cccc(COC[C@H](Cc2ccccc2)N3CCN(CCC3=O)C(=O)c4cccc(Cl)c4)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K20 compound treatment -0.087 -0.041614 -0.0616 -0.437 -0.3449 -0.4951 -0.437 -0.40055 -0.7987 -0.7825 -0.831 3650489 CMLD7_000218 COc1ccccc1C2CC(=O)Oc3cc(C)cc(C)c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K21 compound treatment -0.409 -0.36361 -0.538 -0.125 -0.032896 -0.0472 0.467 0.50345 1.0038 0.2417 0.212 3650490 CMLD7_000219 C[C@H]1[C@@H](N(N=C1c2cccc(C)c2)c3ccc(Br)cc3)C(=O)N4CCOC4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K22 compound treatment 0.333 0.37839 0.5598 0.167 0.2591 0.3719 -0.053 -0.016555 -0.033 0.5189 0.7711 3650492 CMLD7_000220 Cc1ccc(cc1)c2cccc(c2)c3cc(=O)oc4ccc(cc34)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K23 mock treatment -0.227 -0.18161 -0.2687 -0.842 -0.7499 -1.0764 -0.278 -0.24155 -0.4816 -1.0547 -0.872 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 K24 mock treatment -0.222 -0.17661 -0.2613 -1.211 -1.1189 -1.6061 -0.556 -0.51955 -1.0359 -1.6763 -0.869 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L01 mock treatment -0.696 -0.65061 -0.9626 -0.667 -0.5749 -0.8252 -0.353 -0.31655 -0.6312 -1.3966 -0.9861 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L02 mock treatment -0.48 -0.43461 -0.643 0.0 0.092104 0.1322 -0.176 -0.13955 -0.2783 -0.4556 -0.6389 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L03 compound treatment 0.344 0.38939 0.5761 -0.13 -0.037896 -0.0544 -0.118 -0.081555 -0.1626 0.2073 0.3449 3650493 CMLD7_000221 COc1ccc(cc1)C2=N[C@@H](CO2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L04 compound treatment -0.429 -0.38361 -0.5676 -0.368 -0.2759 -0.396 -0.125 -0.088555 -0.1766 -0.6583 -0.9216 3650495 CMLD7_000222 Cc1ccc(cc1)c2cc(=O)c3cc(Cl)ccc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L05 compound treatment -0.31 -0.26461 -0.3915 -0.027 0.065104 0.0935 -0.067 -0.030555 -0.0609 -0.2073 -0.5091 3650496 CMLD7_000223 CCOC(=O)[C@H]1Oc2ccccc2C(=C)[C@H]1CC(C)(C)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L06 compound treatment 0.125 0.17039 0.2521 0.158 0.2501 0.359 0.053 0.089445 0.1783 0.4558 0.9625 3650498 CMLD7_000224 COc1ccc(cc1)c2ccc(cc2)c3cc(=O)oc4cc(C)cc(C)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L07 compound treatment -0.185 -0.13961 -0.2066 -0.238 -0.1459 -0.2094 -0.105 -0.068555 -0.1367 -0.3191 -0.9837 3650499 CMLD7_000225 CC(C)(C)c1ccc(cc1)C(=O)N2CCN([C@H](COCc3ccc(Cl)cc3)Cc4ccccc4)C(=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L08 compound treatment 0.281 0.32639 0.4829 0.19 0.2821 0.4049 0.227 0.26345 0.5253 0.8159 0.9944 3650501 CMLD7_000226 COc1cc(OC)c2c(cc(=O)oc2c1)c3cccc(c3)c4cccc(N)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L09 compound treatment 0.222 0.26739 0.3956 -0.143 -0.050896 -0.0731 -0.045 -0.0085547 -0.0171 0.1764 0.438 3650502 CMLD7_000227 FC(F)(F)c1cccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L10 compound treatment -0.554 -0.50861 -0.7525 -0.333 -0.2409 -0.3458 0.045 0.081445 0.1624 -0.5404 -0.6403 3650503 CMLD7_000228 COc1cc(cc(OC)c1OC)C2CC(=O)Oc3cc(C)c(Br)c(C)c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L11 compound treatment 0.091 0.13639 0.2018 0.033 0.1251 0.1796 -0.143 -0.10655 -0.2125 0.0975 0.2838 3650504 CMLD7_000229 Cc1ccc(cc1)S(=O)(=O)N2CCN(CCOCc3ccc(cc3)C(F)(F)F)C(=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L12 compound treatment -0.176 -0.13061 -0.1932 -0.393 -0.3009 -0.4319 -0.25 -0.21355 -0.4258 -0.6068 -0.9532 3650505 CMLD7_000230 Fc1ccc2[nH]c(cc(=O)c2c1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L13 compound treatment -0.174 -0.12861 -0.1903 -0.053 0.039104 0.0561 0.0 0.036445 0.0727 -0.0355 -0.168 3650506 CMLD7_000231 Cc1cccc(c1)C(=O)N2CCN([C@H](COCc3cccc(c3)C(F)(F)F)Cc4ccccc4)C(=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L14 compound treatment -0.217 -0.17161 -0.2539 -0.125 -0.032896 -0.0472 -0.062 -0.025555 -0.051 -0.2033 -0.7722 3650508 CMLD7_000232 Cc1ccc(cc1)c2cc(=O)c3cc(C)ccc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L15 compound treatment -0.355 -0.30961 -0.4581 -0.278 -0.1859 -0.2668 -0.118 -0.081555 -0.1626 -0.5124 -0.9241 3650509 CMLD7_000233 CCCCCCCCc1[se]c2ccccc2c1I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L16 compound treatment -0.667 -0.62161 -0.9197 -0.35 -0.2579 -0.3702 -0.176 -0.13955 -0.2783 -0.9054 -0.8792 3650510 CMLD7_000234 Cc1cccc(COC[C@H](Cc2ccccc2)N3CCN(CCC3=O)C(=O)c4cccc(Cl)c4)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L17 compound treatment 0.276 0.32139 0.4755 0.056 0.1481 0.2126 -0.333 -0.29655 -0.5913 0.0559 0.0709 3650512 CMLD7_000235 CC(C)c1ccc(C)c2C(CC(=O)Oc12)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L18 compound treatment -0.174 -0.12861 -0.1903 0.211 0.3031 0.4351 0.0 0.036445 0.0727 0.1833 0.3815 3650513 CMLD7_000236 Cc1cccc(c1)C(=O)N2CCN([C@H](COCc3cccc(Cl)c3)Cc4ccccc4)C(=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L19 compound treatment -1.286 -1.2406 -1.8356 -0.476 -0.3839 -0.5511 -0.2 -0.16355 -0.3261 -1.5662 -0.8056 3650515 CMLD7_000237 Cc1ccc(NC(=O)OCCN2CCN(CCC2=O)S(=O)(=O)c3ccc(C)cc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L20 compound treatment -0.531 -0.48561 -0.7185 -0.762 -0.6699 -0.9616 -0.348 -0.31155 -0.6212 -1.3287 -0.983 3650516 CMLD7_000238 Cc1ccc(cc1)c2cc(=O)c3ccccc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L21 compound treatment -0.286 -0.24061 -0.356 -0.273 -0.1809 -0.2597 -0.333 -0.29655 -0.5913 -0.6968 -0.945 3650517 CMLD7_000239 COc1ccccc1CNC(=O)c2ccc(Br)o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L22 compound treatment 0.167 0.21239 0.3142 -0.375 -0.2829 -0.4061 0.0 0.036445 0.0727 -0.0111 -0.0214 3650518 CMLD7_000240 CCOc1ccccc1c2ccc(o2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L23 mock treatment -0.677 -0.63161 -0.9345 -0.793 -0.7009 -1.0061 -0.364 -0.32755 -0.6531 -1.4975 -0.9848 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 L24 mock treatment -0.375 -0.32961 -0.4877 -0.767 -0.6749 -0.9688 -0.5 -0.46355 -0.9243 -1.3745 -0.9646 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M01 mock treatment -0.722 -0.67661 -1.0011 -1.053 -0.9609 -1.3793 -0.611 -0.57455 -1.1456 -2.0357 -0.9913 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M02 mock treatment -0.333 -0.28761 -0.4255 -0.444 -0.3519 -0.5051 -0.267 -0.23055 -0.4597 -0.8027 -0.9975 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M03 compound treatment -0.778 -0.73261 -1.0839 -0.562 -0.4699 -0.6745 -0.214 -0.17755 -0.354 -1.2196 -0.9206 3650519 CMLD7_000241 COC(=O)c1ccc2[se]c(CC3CCCCC3)c(I)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M04 compound treatment 0.368 0.41339 0.6116 -0.187 -0.094896 -0.1362 0.267 0.30345 0.605 0.6238 0.7161 3650520 CMLD7_000242 COc1cc2oc(=O)cc(c3ccc(cc3)c4ccc(cc4)N(C)C)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M05 compound treatment -0.158 -0.11261 -0.1666 -0.375 -0.2829 -0.4061 -0.04 -0.0035547 -0.0071 -0.3347 -0.7625 3650521 CMLD7_000243 CC1=C(C)C[C@]23CCCN3C(=O)CCC[C@H]2C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M06 compound treatment -0.368 -0.32261 -0.4773 -0.267 -0.1749 -0.2511 -0.071 -0.034555 -0.0689 -0.4603 -0.8466 3650523 CMLD7_000244 Cc1ccccc1C2CC(=O)Oc3cc(C)c(Cl)c(C)c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M07 compound treatment 0.429 0.47439 0.7019 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.5235 0.7292 3650524 CMLD7_000245 FC(F)(F)c1ccc(COC[C@H](Cc2ccccc2)N3CCN(CCC3=O)C(=O)c4ccc(cc4)C(F)(F)F)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M08 compound treatment -0.45 -0.40461 -0.5986 0.0 0.092104 0.1322 0.071 0.10745 0.2142 -0.1456 -0.2242 3650526 CMLD7_000246 COc1ccc(NC2C[C@@H]3CCN4[C@@H]3[C@@H](C2)CCCC4=O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M09 compound treatment -1.0 -0.95461 -1.4124 -0.722 -0.6299 -0.9042 -0.625 -0.58855 -1.1735 -2.015 -0.9844 3650528 CMLD7_000247 CCOC(=O)/C=C/1\CC(Oc2ccccc12)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M10 compound treatment -0.476 -0.43061 -0.6371 -0.556 -0.4639 -0.6659 -0.333 -0.29655 -0.5913 -1.0937 -0.9988 3650530 CMLD7_000248 COc1ccccc1[C@H]2[C@@H](N(N=C2c3cccc(Cl)c3)c4ccccc4)C(=O)N5CCOC5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M11 compound treatment -0.263 -0.21761 -0.322 -0.235 -0.1429 -0.2051 0.0 0.036445 0.0727 -0.2624 -0.6751 3650532 CMLD7_000249 COc1cc2oc(=O)cc(c3cccc(c3)c4ccc(cc4)C(=O)C)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M12 compound treatment -0.833 -0.78761 -1.1653 -1.0 -0.9079 -1.3032 -0.632 -0.59555 -1.1875 -2.1108 -0.9988 3650533 CMLD7_000250 C[C@H]1[C@@H](N(N=C1c2ccccc2)c3ccccc3)C(=O)N4CCOC4=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M13 compound treatment -0.389 -0.34361 -0.5084 -0.238 -0.1459 -0.2094 -0.316 -0.27955 -0.5574 -0.7363 -0.9403 3650535 CMLD7_000251 Cc1cccc(c1)c2cccc(c2)c3cc(=O)oc4cc5OCOc5cc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M14 compound treatment -0.222 -0.17661 -0.2613 -0.222 -0.1299 -0.1865 -0.333 -0.29655 -0.5913 -0.5999 -0.8916 3650536 CMLD7_000252 Oc1cc(O)c2c(=O)cc(oc2c1[N+](=O)[O-])c3ccccc3Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M15 compound treatment -0.278 -0.23261 -0.3442 -0.471 -0.3789 -0.5439 -0.133 -0.096555 -0.1925 -0.6239 -0.9286 3650347 CMLD7_000253 COc1ccc2OC(=O)CC(c3cc(OC)c(OC)c(OC)c3)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M16 compound treatment -0.474 -0.42861 -0.6342 -0.25 -0.1579 -0.2267 -0.267 -0.23055 -0.4597 -0.7624 -0.935 3650537 CMLD7_000254 COc1ccc(cc1)c2ccc(cc2)c3cc(=O)oc4cc(OC)c(OC)c(OC)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M17 compound treatment 0.053 0.098386 0.1456 -0.062 0.030104 0.0432 -0.037 -5.5465E-4 -0.0011 0.1084 0.7136 3650538 CMLD7_000255 CCCCCC1=C(C(N(c2ccccc12)S(=O)(=O)C(F)(F)F)C(=O)OCC)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M18 compound treatment -0.174 -0.12861 -0.1903 -0.059 0.033104 0.0475 -0.062 -0.025555 -0.051 -0.1118 -0.5519 3650539 CMLD7_000256 COc1cc(OC)c2c(cc(=O)oc2c1)c3cccc(c3)c4ccc(cc4)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M19 compound treatment -0.091 -0.045614 -0.0675 -0.059 0.033104 0.0475 -0.067 -0.030555 -0.0609 -0.0467 -0.4552 3650540 CMLD7_000257 COc1ccc(cc1)c2ccc(cc2)c3cc(=O)oc4c(ccc(C)c34)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M20 compound treatment 0.238 0.28339 0.4193 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 0.2626 0.6147 3650541 CMLD7_000258 FC(F)(F)c1ccc(cc1)c2cccc(c2)c3cc(=O)oc4cc5OCOc5cc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M21 compound treatment 0.0 0.045386 0.0672 -0.053 0.039104 0.0561 0.071 0.10745 0.2142 0.1949 0.842 3650542 CMLD7_000259 Cc1cc(C)c2c(cc(=O)oc2c1)c3ccc(cc3)c4ccc(cc4)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M22 compound treatment 0.0 0.045386 0.0672 -0.833 -0.7409 -1.0635 -0.4 -0.36355 -0.7249 -0.9938 -0.7711 3650543 CMLD7_000260 CC(=O)N1CC[C@H]2CC(=O)CC[C@@]21C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M23 mock treatment -0.105 -0.059614 -0.0882 -0.294 -0.2019 -0.2898 -0.176 -0.13955 -0.2783 -0.3789 -0.9211 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 M24 mock treatment -0.333 -0.28761 -0.4255 -0.55 -0.4579 -0.6573 -0.316 -0.27955 -0.5574 -0.947 -0.9853 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N01 mock treatment -0.167 -0.12161 -0.1799 -0.611 -0.5189 -0.7449 -0.412 -0.37555 -0.7488 -0.9663 -0.9019 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N02 mock treatment -0.222 -0.17661 -0.2613 -0.562 -0.4699 -0.6745 -0.071 -0.034555 -0.0689 -0.5801 -0.7983 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N03 compound treatment 0.0 0.045386 0.0672 -0.176 -0.083896 -0.1204 -0.067 -0.030555 -0.0609 -0.0659 -0.4374 3650545 CMLD7_000261 COc1cc(cc(OC)c1OC)C2CC(=O)Oc3ccc(cc23)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N04 compound treatment 0.25 0.29539 0.437 0.059 0.1511 0.2169 0.0 0.036445 0.0727 0.4195 0.8504 3650546 CMLD7_000262 CCOC(=O)c1ccc(cc1)c2c(C)cc3oc(=O)cc(c4ccccc4)c3c2C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N05 compound treatment -0.35 -0.30461 -0.4507 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 -0.2455 -0.535 3650547 CMLD7_000263 COc1ccc(cc1)C2C=CCC(CC(=O)N2Cc3ccccc3F)NC(=O)OCC4c5ccccc5-c6ccccc46 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N06 compound treatment -0.476 -0.43061 -0.6371 -0.562 -0.4699 -0.6745 -0.267 -0.23055 -0.4597 -1.0227 -0.9876 3650548 CMLD7_000264 Cc1cc2OC(=O)CC(c3ccc4OCOc4c3)c2c(C)c1Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N07 compound treatment -0.16 -0.11461 -0.1696 -0.526 -0.4339 -0.6228 -0.125 -0.088555 -0.1766 -0.5594 -0.836 3650549 CMLD7_000265 COc1ccccc1C2CC(=O)Oc3ccc(cc23)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N08 compound treatment -0.75 -0.70461 -1.0425 -0.467 -0.3749 -0.5381 -0.143 -0.10655 -0.2125 -1.0353 -0.8683 3650550 CMLD7_000266 Cc1ccc(cc1)C2CC(=O)Oc3cc4OCOc4cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N09 compound treatment -0.304 -0.25861 -0.3826 -0.526 -0.4339 -0.6228 -0.312 -0.27555 -0.5494 -0.8977 -0.9817 3650551 CMLD7_000267 COc1ccccc1CNC(=O)c2cccc(n2)c3ccc(C)c4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N10 compound treatment -0.333 -0.28761 -0.4255 -0.176 -0.083896 -0.1204 -0.625 -0.58855 -1.1735 -0.9927 -0.7916 3650552 CMLD7_000268 Cc1ccc(cc1)S(=O)(=O)N2CCN(CCOC(=O)Nc3ccc(C)c(C)c3)C(=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N11 compound treatment 0.0 0.045386 0.0672 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 0.0651 0.6342 3650553 CMLD7_000269 COc1ccc(cc1OC)c2c(C)cc3oc(=O)cc(c4ccccc4)c3c2C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N12 compound treatment 0.037 0.082386 0.1219 -0.048 0.044104 0.0633 0.278 0.31445 0.627 0.4689 0.7306 3650554 CMLD7_000270 COc1ccc(cc1)C2C=CCN(CC(C)C)CC(=O)N2Cc3cccc(F)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N13 compound treatment 0.316 0.36139 0.5347 -0.368 -0.2759 -0.396 -0.111 -0.074555 -0.1487 -0.0058 -0.0085 3650555 CMLD7_000271 COc1cccc(c1)c2cc(=O)c3cc(NC(=O)c4ccc(Cl)cc4)ccc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N14 compound treatment 0.211 0.25639 0.3793 -0.125 -0.032896 -0.0472 0.267 0.30345 0.605 0.5411 0.756 3650556 CMLD7_000272 COc1ccc(cc1)C2C=CC(N(Cc3ccc(F)cc3)C(=O)C(=O)N2Cc4ccc(F)cc4)c5ccc(OC)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N15 compound treatment 0.905 0.95039 1.4061 1.118 1.2101 1.6441 0.8 0.83645 1.6678 2.724 0.9972 3650557 CMLD7_000273 COc1ccc(COc2cc(nc3ccc(N)cc23)c4cccc(OC)c4)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N16 compound treatment 0.15 0.19539 0.2891 0.0 0.092104 0.1322 0.154 0.19045 0.3797 0.4625 0.9339 3650558 CMLD7_000274 CC(C)C[C@@H](COCc1cccc(Cl)c1)N2CCN(CCC2=O)C(=O)c3cccc(c3)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N17 compound treatment -0.5 -0.45461 -0.6726 -0.25 -0.1579 -0.2267 0.0 0.036445 0.0727 -0.4772 -0.6689 1937921 CMLD7_000275 Fc1ccccc1NC(=O)c2ccc(Br)o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N18 compound treatment -0.3 -0.25461 -0.3767 -0.5 -0.4079 -0.5855 -0.267 -0.23055 -0.4597 -0.821 -0.984 3650560 CMLD7_000276 COc1ccccc1C2CC(=O)Oc3cc(C)c(Br)c(C)c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N19 compound treatment -0.04 0.0053863 0.008 -0.7 -0.6079 -0.8726 -0.267 -0.23055 -0.4597 -0.7646 -0.7752 3650561 CMLD7_000277 OC(=O)c1ccc(s1)c2ccccc2C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N20 compound treatment -0.381 -0.33561 -0.4966 -0.2 -0.1079 -0.1549 -0.846 -0.80955 -1.6142 -1.3081 -0.7713 3650562 CMLD7_000278 C=CCC1CCCC(=O)N2CCCC12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N21 compound treatment -0.318 -0.27261 -0.4033 -0.278 -0.1859 -0.2668 0.067 0.10345 0.2063 -0.2679 -0.5094 3650563 CMLD7_000279 OC(=O)c1ccc(o1)c2ccc(cc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N22 compound treatment -0.571 -0.52561 -0.7777 -0.118 -0.025896 -0.0372 -0.437 -0.40055 -0.7987 -0.9316 -0.8352 3650564 CMLD7_000280 CCOC(=O)C1Oc2ccccc2C(=C1C(=O)OCC)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N23 mock treatment -0.25 -0.20461 -0.3027 -0.842 -0.7499 -1.0764 -0.437 -0.40055 -0.7987 -1.2574 -0.915 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 N24 mock treatment -1.0 -0.95461 -1.4124 -0.526 -0.4339 -0.6228 -0.105 -0.068555 -0.1367 -1.254 -0.8092 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O01 mock treatment -0.481 -0.43561 -0.6445 -0.4 -0.3079 -0.442 -0.158 -0.12155 -0.2424 -0.7672 -0.9377 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O02 mock treatment -0.583 -0.53761 -0.7954 -0.312 -0.2199 -0.3157 -0.278 -0.24155 -0.4816 -0.9196 -0.9364 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O03 compound treatment -0.048 -0.0026137 -0.0039 0.067 0.1591 0.2284 0.071 0.10745 0.2142 0.2533 0.8089 3650565 CMLD7_000281 Cc1ccccc1C2CC(=O)Oc3ccc(cc23)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O04 compound treatment -0.5 -0.45461 -0.6726 -0.25 -0.1579 -0.2267 -0.071 -0.034555 -0.0689 -0.559 -0.7838 3650566 CMLD7_000282 CCOC(=O)C1=C(C)c2ccccc2N(C(=O)OC)C1(C)C(=O)OCC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O05 compound treatment 0.091 0.13639 0.2018 -0.353 -0.2609 -0.3745 -0.071 -0.034555 -0.0689 -0.1395 -0.3237 3650567 CMLD7_000283 COc1ccc2C(CC(=O)Oc2c1)c3cc(OC)c(OC)c(OC)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O06 compound treatment 0.174 0.21939 0.3246 0.063 0.1551 0.2226 0.071 0.10745 0.2142 0.4396 0.981 3650568 CMLD7_000284 Cc1ccc(C)c(c1)c2ccc(o2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O07 compound treatment -0.302 -0.25661 -0.3797 -0.25 -0.1579 -0.2267 -0.25 -0.21355 -0.4258 -0.5959 -0.9707 3650569 CMLD7_000285 Cc1ccc(cc1)C2CC(=O)Oc3ccc(cc23)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O08 compound treatment -0.261 -0.21561 -0.319 -0.25 -0.1579 -0.2267 -0.312 -0.27555 -0.5494 -0.6323 -0.9373 3650570 CMLD7_000286 [O-][N+](=O)c1ccc(cc1)[C@H]2[C@@H](N(N=C2c3cccc(Cl)c3)c4ccc(Br)cc4)C(=O)N5CCOC5=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O09 compound treatment -0.348 -0.30261 -0.4477 -0.5 -0.4079 -0.5855 -0.062 -0.025555 -0.051 -0.626 -0.8472 3650572 CMLD7_000287 COc1ccc(cc1)C2CC(=O)Oc3cc(C)c(Cl)c(C)c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O10 compound treatment 0.034 0.079386 0.1175 -0.476 -0.3839 -0.5511 -0.158 -0.12155 -0.2424 -0.3903 -0.6363 3650573 CMLD7_000288 Fc1ccc(cc1)C2=NN([C@H]([C@@H]2c3ccccc3)C(=O)N4CCOC4=O)c5ccccc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O11 compound treatment -0.217 -0.17161 -0.2539 0.158 0.2501 0.359 0.118 0.15445 0.3079 0.2385 0.4442 3650575 CMLD7_000289 Cc1ccc(cc1)S(=O)(=O)N2CCN([C@H](COCc3ccc(cc3)C(F)(F)F)Cc4ccccc4)C(=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O12 compound treatment -0.571 -0.52561 -0.7777 -0.368 -0.2759 -0.396 0.056 0.092445 0.1843 -0.5712 -0.6404 3650577 CMLD7_000290 CC[C@@H]1[C@@H](CO)N(N=C1c2cccc(Cl)c2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O13 compound treatment -0.227 -0.18161 -0.2687 -0.179 -0.086896 -0.1247 -0.632 -0.59555 -1.1875 -0.9127 -0.7458 3650579 CMLD7_000291 Clc1cccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O14 compound treatment -0.156 -0.11061 -0.1637 -0.059 0.033104 0.0475 -0.111 -0.074555 -0.1487 -0.1529 -0.676 3650580 CMLD7_000292 Oc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2O)c3oc(cc(=O)c13)c4ccccc4Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O15 compound treatment 0.158 0.20339 0.3009 0.0 0.092104 0.1322 0.143 0.17945 0.3578 0.4566 0.9399 3650581 CMLD7_000293 COC(=O)CCCc1[se]c2ccccc2c1I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O16 compound treatment -0.091 -0.045614 -0.0675 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 -0.0738 -0.3035 3650582 CMLD7_000294 COc1cc2oc(=O)cc(c3ccc(cc3)c4ccc(C)cc4)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O17 compound treatment -0.261 -0.21561 -0.319 -0.2 -0.1079 -0.1549 -0.143 -0.10655 -0.2125 -0.3963 -0.9586 3650583 CMLD7_000295 COc1ccc2OC(=O)CC(c3ccccc3C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O18 compound treatment 0.087 0.13239 0.1959 0.133 0.2251 0.3231 0.0 0.036445 0.0727 0.3416 0.8878 3650584 CMLD7_000296 COc1cc(OC)c2c(cc(=O)oc2c1)c3cccc(c3)c4cccc(C)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O19 compound treatment 0.128 0.17339 0.2565 0.125 0.2171 0.3116 0.063 0.099445 0.1983 0.4425 0.984 3650585 CMLD7_000297 CCOC(=O)C1N(c2ccccc2C(=C1C(=O)OCC)[Si](C)(C)C)S(=O)(=O)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O20 compound treatment -0.13 -0.084614 -0.1252 -0.187 -0.094896 -0.1362 -0.133 -0.096555 -0.1925 -0.2621 -0.9815 3650586 CMLD7_000298 COc1cc2oc(=O)cc(c3ccc(cc3)c4ccc(CO)cc4)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O21 compound treatment -0.346 -0.30061 -0.4448 -0.118 -0.025896 -0.0372 -0.15 -0.11355 -0.2264 -0.409 -0.8172 3650587 CMLD7_000299 CCOC(=O)C1C/C(=C\C2CCCCC2)/c3ccccc3O1.CCOC(=O)[C@H]1Oc2ccccc2C(=C)[C@H]1C3CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O22 compound treatment -0.103 -0.057614 -0.0852 -0.632 -0.5399 -0.775 -0.478 -0.44155 -0.8804 -1.005 -0.8546 3650589 CMLD7_000300 COc1cc2OC(=O)CC(c3ccc(C)cc3)c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O23 mock treatment -0.042 0.0033863 0.005 -0.895 -0.8029 -1.1525 -0.278 -0.24155 -0.4816 -0.9406 -0.753 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 O24 mock treatment -0.519 -0.47361 -0.7007 -1.158 -1.0659 -1.53 -0.778 -0.74155 -1.4786 -2.1416 -0.956 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P01 mock treatment -0.375 -0.32961 -0.4877 -0.789 -0.6969 -1.0004 -0.353 -0.31655 -0.6312 -1.2235 -0.9563 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P02 mock treatment -0.615 -0.56961 -0.8428 -0.471 -0.3789 -0.5439 -0.5 -0.46355 -0.9243 -1.3342 -0.9782 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P03 compound treatment -0.692 -0.64661 -0.9567 -0.235 -0.1429 -0.2051 -0.294 -0.25755 -0.5135 -0.9673 -0.8753 3650590 CMLD7_000301 COc1cccc2C(CC(=O)Oc12)c3ccc(C)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P04 compound treatment -0.484 -0.43861 -0.649 -0.583 -0.4909 -0.7047 -0.158 -0.12155 -0.2424 -0.9214 -0.9325 1863954 CMLD7_000302 Cc1ccc2[nH]c(C)cc(=O)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P05 compound treatment 0.138 0.18339 0.2713 0.158 0.2501 0.359 0.071 0.10745 0.2142 0.4876 0.9784 3650591 CMLD7_000303 Cc1ccc(cc1)S(=O)(=O)N2CCN([C@H](COCc3cccc(C)c3)Cc4ccccc4)C(=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P06 compound treatment 0.348 0.39339 0.582 -0.176 -0.083896 -0.1204 -0.111 -0.074555 -0.1487 0.1807 0.2949 3650368 CMLD7_000304 COc1ccc(Cl)cc1c2ccc(o2)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P07 compound treatment -0.714 -0.66861 -0.9892 -0.5 -0.4079 -0.5855 0.05 0.086445 0.1724 -0.8097 -0.6966 3650556 CMLD7_000305 COc1ccc(cc1)C2C=CC(N(Cc3ccc(F)cc3)C(=O)C(=O)N2Cc4ccc(F)cc4)c5ccc(OC)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P08 compound treatment -0.036 0.0093863 0.0139 -0.091 0.0011041 0.0016 0.227 0.26345 0.5253 0.3122 0.5941 3650593 CMLD7_000306 COc1ccc(cc1)C2=N[C@H](CO2)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P09 compound treatment -0.286 -0.24061 -0.356 -0.409 -0.3169 -0.4549 -0.091 -0.054555 -0.1088 -0.531 -0.9033 3650595 CMLD7_000307 CC1C[C@H]2[C@@H](C=C1)[C@@H](N(Cc3ccccc3)C2=O)c4ccccc4Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P10 compound treatment -0.523 -0.47761 -0.7067 -0.346 -0.2539 -0.3645 -0.391 -0.35455 -0.7069 -1.0266 -0.9649 3650597 CMLD7_000308 CCCCCCCCc1[se]c2ccccc2c1Br 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P11 compound treatment -0.364 -0.31861 -0.4714 -0.633 -0.5409 -0.7764 -0.16 -0.12355 -0.2464 -0.8627 -0.9166 3650598 CMLD7_000309 Cc1ccccc1NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P12 compound treatment -0.429 -0.38361 -0.5676 -0.933 -0.8409 -1.2071 -0.48 -0.44355 -0.8844 -1.5352 -0.9593 3650599 CMLD7_000310 CCOC(=O)C1Oc2ccccc2C(=C1C(=O)C)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P13 compound treatment 0.346 0.39139 0.5791 0.278 0.3701 0.5313 0.188 0.22445 0.4475 0.8994 0.9946 3650600 CMLD7_000311 COC(=O)c1ccc2n(C)c(c(C#Cc3ccccc3)c2c1)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P14 compound treatment 0.148 0.19339 0.2861 -0.222 -0.1299 -0.1865 0.0 0.036445 0.0727 0.0995 0.285 3650601 CMLD7_000312 Cc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P15 compound treatment 0.704 0.74939 1.1088 0.0 0.092104 0.1322 0.235 0.27145 0.5412 1.029 0.8292 3650602 CMLD7_000313 Cc1cc2oc(=O)cc(c3ccccc3)c2c(C)c1c4ccc(C#N)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P16 compound treatment -0.686 -0.64061 -0.9478 -1.154 -1.0619 -1.5243 -0.333 -0.29655 -0.5913 -1.7687 -0.9359 3650603 CMLD7_000314 COc1cc(OC)c2c(cc(=O)oc2c1)c3cccc(c3)c4ccc(C#N)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P17 compound treatment 0.08 0.12539 0.1855 -0.158 -0.065896 -0.0946 -0.143 -0.10655 -0.2125 -0.0702 -0.2359 3650604 CMLD7_000315 Cc1ccc(cc1)C2CC(=O)Oc3cc(C)c(Cl)c(C)c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P18 compound treatment 0.12 0.16539 0.2447 -0.059 0.033104 0.0475 -0.176 -0.13955 -0.2783 0.0081 0.0216 3650605 CMLD7_000316 Cc1ccccc1C2CC(=O)Oc3cc(C)c(Cl)cc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P19 compound treatment -1.407 -1.3616 -2.0146 -0.714 -0.6219 -0.8927 -0.286 -0.24955 -0.4976 -1.9658 -0.8702 3650606 CMLD7_000317 CCOC(=O)[C@H]1Oc2c(cccc2C(=C)[C@H]1CCC(C)C)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P20 compound treatment -0.469 -0.42361 -0.6268 -0.87 -0.7779 -1.1166 -0.273 -0.23655 -0.4717 -1.2789 -0.9372 3650608 CMLD7_000318 C[C@@H]1CC(=O)C[C@H]2CCN([C@H]21)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P21 compound treatment -0.351 -0.30561 -0.4522 -0.773 -0.6809 -0.9774 -0.261 -0.22455 -0.4477 -1.0839 -0.9293 3650610 CMLD7_000319 COc1ccc(cc1)c2cc(=O)c3cc(C)ccc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P22 compound treatment -0.625 -0.57961 -0.8576 -0.333 -0.2409 -0.3458 -0.217 -0.18055 -0.36 -0.9026 -0.9096 3650611 CMLD7_000320 COc1ccc(COCCN2CCN(CCC2=O)S(=O)(=O)c3ccc(C)cc3)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P23 mock treatment 0.086 0.13139 0.1944 -1.129 -1.0369 -1.4884 -0.4 -0.36355 -0.7249 -1.1656 -0.6993 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2440 P24 mock treatment -0.6 -0.55461 -0.8206 -0.758 -0.6659 -0.9559 -0.231 -0.19455 -0.3879 -1.2496 -0.948 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A01 mock treatment -0.105 -0.059614 -0.0882 0.143 0.2351 0.3375 -0.167 -0.13055 -0.2603 -0.0064 -0.0146 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A02 mock treatment -0.053 -0.0076137 -0.0113 0.1 0.1921 0.2758 0.0 0.036445 0.0727 0.1947 0.6821 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A03 compound treatment -0.158 -0.11261 -0.1666 0.059 0.1511 0.2169 0.067 0.10345 0.2063 0.1481 0.4324 3189183 BSPBio_000321 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A04 compound treatment 0.158 0.20339 0.3009 0.063 0.1551 0.2226 0.286 0.32245 0.6429 0.6735 0.9053 2717 BSPBio_000322 CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A05 compound treatment 0.35 0.39539 0.585 0.063 0.1551 0.2226 0.667 0.70345 1.4026 1.2761 0.8308 3480229 BSPBio_000323 COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A06 compound treatment 0.917 0.96239 1.4239 0.286 0.3781 0.5428 0.152 0.18845 0.3757 1.3524 0.8617 1403 BSPBio_000324 COC(=O)C1=CCCN(C)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A07 compound treatment -0.061 -0.015614 -0.0231 0.412 0.5041 0.7236 0.044 0.080445 0.1604 0.4971 0.6703 1132 BSPBio_000325 CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A08 compound treatment 0.095 0.14039 0.2077 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 0.1611 0.6351 1000219 BSPBio_000326 N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A09 compound treatment 0.095 0.14039 0.2077 0.056 0.1481 0.2126 0.071 0.10745 0.2142 0.3664 0.9999 1001994 BSPBio_000327 C[C@@H](N)[C@@H](O)c1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A10 compound treatment 0.045 0.090386 0.1337 0.056 0.1481 0.2126 -0.062 -0.025555 -0.051 0.1705 0.6654 1000243 BSPBio_000328 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A11 compound treatment 0.15 0.19539 0.2891 0.389 0.4811 0.6906 0.188 0.22445 0.4475 0.824 0.9447 1000341 BSPBio_000329 OC[C@H](O)[C@H]1OC(=O)C(=C1O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A12 compound treatment 0.36 0.40539 0.5998 0.263 0.3551 0.5097 0.105 0.14145 0.282 0.8034 0.9609 387 BSPBio_000330 CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A13 compound treatment 0.105 0.15039 0.2225 -0.19 -0.097896 -0.1405 0.176 0.21245 0.4236 0.2919 0.5853 800 BSPBio_000331 C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A14 compound treatment 0.0 0.045386 0.0672 -0.1 -0.0078959 -0.0113 0.133 0.16945 0.3379 0.2273 0.6595 3068973 BSPBio_000332 C(CN1CCOCC1)Nc2cc3CCCc4ccccc4-c3nn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A15 compound treatment 0.474 0.51939 0.7685 0.471 0.5631 0.8083 0.0 0.036445 0.0727 0.9523 0.852 3063 BSPBio_000333 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A16 compound treatment 0.053 0.098386 0.1456 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 0.1045 0.6264 1000308 BSPBio_000334 N[C@]1(C[C@@H]2C[C@H]3C[C@@H](C2)C1)C3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A17 compound treatment -0.05 -0.0046137 -0.0068 0.063 0.1551 0.2226 -0.067 -0.030555 -0.0609 0.0894 0.3873 3173242 BSPBio_000335 Nc1nc2cc(Cl)ccc2o1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A18 compound treatment -0.083 -0.037614 -0.0557 -0.286 -0.1939 -0.2783 0.158 0.19445 0.3877 0.031 0.0646 3068976 BSPBio_000336 Clc1ccc(CCC(Cn2ccnc2)Sc3c(Cl)cccc3Cl)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A19 compound treatment -0.133 -0.087614 -0.1296 -0.118 -0.025896 -0.0372 0.067 0.10345 0.2063 0.0228 0.0924 1516 BSPBio_000337 Nc1c2CCCCc2nc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A20 compound treatment 0.19 0.23539 0.3483 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.3194 0.8414 26 BSPBio_000338 CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A21 compound treatment -0.095 -0.049614 -0.0734 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.027 0.2376 3487402 BSPBio_000339 CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A22 compound treatment 0.182 0.22739 0.3364 0.111 0.2031 0.2915 0.2 0.23645 0.4714 0.6348 0.9789 3616687 BSPBio_000340 C[C@H]1O[C@@H](O[C@@H]/2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(=O)O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=C\C=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A23 mock treatment 0.1 0.14539 0.2151 0.222 0.3141 0.4509 0.067 0.10345 0.2063 0.5036 0.9318 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 A24 mock treatment 0.12 0.16539 0.2447 0.105 0.1971 0.2829 0.158 0.19445 0.3877 0.5285 0.9809 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B01 mock treatment 0.05 0.095386 0.1411 -0.211 -0.1189 -0.1707 -0.278 -0.24155 -0.4816 -0.2951 -0.5567 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B02 mock treatment -0.4 -0.35461 -0.5247 -0.5 -0.4079 -0.5855 -0.25 -0.21355 -0.4258 -0.8868 -0.9918 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B03 compound treatment -0.05 -0.0046137 -0.0068 -0.111 -0.018896 -0.0271 -0.067 -0.030555 -0.0609 -0.0548 -0.8171 429 BSPBio_000341 NCCc1c[nH]c2ccc(O)cc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B04 compound treatment 0.095 0.14039 0.2077 -0.25 -0.1579 -0.2267 0.2 0.23645 0.4714 0.2613 0.4642 3189566 BSPBio_000342 COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7cccc(Oc(c1O)c32)c7)N(C)CCc6cc5OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B05 compound treatment 0.05 0.095386 0.1411 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.2769 0.9793 1000242 BSPBio_000343 CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B06 compound treatment 0.045 0.090386 0.1337 0.267 0.3591 0.5155 0.071 0.10745 0.2142 0.4985 0.8685 907285 BSPBio_000344 CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B07 compound treatment 0.56 0.60539 0.8957 0.095 0.1871 0.2686 0.25 0.28645 0.5711 1.0019 0.9144 3189438 BSPBio_000345 Cc1n[nH]c(=O)[nH]c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B08 compound treatment -0.394 -0.34861 -0.5158 -0.167 -0.074896 -0.1075 -0.15 -0.11355 -0.2264 -0.4906 -0.8555 961 BSPBio_000346 COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B09 compound treatment 0.318 0.36339 0.5376 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 0.3309 0.6085 1077918 BSPBio_000347 Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B10 compound treatment -0.348 -0.30261 -0.4477 -0.5 -0.4079 -0.5855 0.063 0.099445 0.1983 -0.4821 -0.6316 3616747 BSPBio_000348 CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B11 compound treatment -0.238 -0.19261 -0.285 -0.3 -0.2079 -0.2984 -0.059 -0.022555 -0.045 -0.3628 -0.874 3173761 BSPBio_000349 N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B12 compound treatment -0.111 -0.065614 -0.0971 0.0 0.092104 0.1322 -0.048 -0.011555 -0.023 0.007 0.0422 1000124 BSPBio_000350 CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B13 compound treatment -0.25 -0.20461 -0.3027 0.263 0.3551 0.5097 0.176 0.21245 0.4236 0.3641 0.4997 3189439 BSPBio_000351 CC(C)CCCCC(=O)N[C@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CCN)C(=O)N[C@@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)C(C)C)[C@@H](C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B14 compound treatment 0.35 0.39539 0.585 -0.062 0.030104 0.0432 -0.05 -0.013555 -0.027 0.3471 0.5911 976 BSPBio_000352 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B15 compound treatment -0.091 -0.045614 -0.0675 -0.056 0.036104 0.0518 -0.2 -0.16355 -0.3261 -0.1973 -0.5855 3587 BSPBio_000353 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B16 compound treatment 0.136 0.18139 0.2684 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 0.1696 0.6015 3189567 BSPBio_000354 CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)C5[C@]4(OC(=O)C)[C@@H](O)[C@H]6OC)[C@H](C[C@H]2O)OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B17 compound treatment 0.286 0.33139 0.4903 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.5545 0.9091 3616733 BSPBio_000355 CN(C)CC/C=C/1\c2ccccc2CSc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B18 compound treatment 0.682 0.72739 1.0762 0.5 0.5921 0.8499 0.2 0.23645 0.4714 1.3843 0.9546 3141 BSPBio_000356 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)/C=C/c6cc(OC)c(OC)c(OC)c6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B19 compound treatment 9.292 9.3374 2.9087 87.211 87.303 3.3899 78.938 78.974 4.6808 6.339 0.9797 3616734 BSPBio_000357 CC(C)(O/N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccccc3)/c4csc(N)n4)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B20 compound treatment 1.0 1.0454 1.5467 -0.13 -0.037896 -0.0544 0.286 0.32245 0.6429 1.2328 0.7356 BSPBio_000358 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B21 compound treatment 0.28 0.32539 0.4814 -0.059 0.033104 0.0475 -0.062 -0.025555 -0.051 0.276 0.5673 3060173 BSPBio_000359 NC(=N)NCc1cccc(I)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B22 compound treatment 0.0 0.045386 0.0672 -0.174 -0.081896 -0.1176 -0.312 -0.27555 -0.5494 -0.3463 -0.612 2081037 BSPBio_000360 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B23 mock treatment 0.095 0.14039 0.2077 0.053 0.1451 0.2083 0.118 0.15445 0.3079 0.418 0.9815 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 B24 mock treatment 0.536 0.58139 0.8602 0.143 0.2351 0.3375 -0.053 -0.016555 -0.033 0.6724 0.7272 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C01 mock treatment 0.227 0.27239 0.403 -0.265 -0.1729 -0.2482 0.526 0.56245 1.1215 0.7369 0.6054 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C02 mock treatment -0.033 0.012386 0.0183 0.313 0.4051 0.5815 0.267 0.30345 0.605 0.6956 0.8287 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C03 compound treatment 0.35 0.39539 0.585 0.267 0.3591 0.5155 0.357 0.39345 0.7845 1.0883 0.9839 907527 BSPBio_000361 C(C#CCN1CCCC1)N2CCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C04 compound treatment -0.238 -0.19261 -0.285 0.0 0.092104 0.1322 -0.125 -0.088555 -0.1766 -0.1901 -0.5276 3189308 BSPBio_000362 C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C05 compound treatment 0.174 0.21939 0.3246 -0.078 0.014104 0.0202 0.214 0.25045 0.4994 0.4874 0.8179 1486 BSPBio_000363 CC(C)NCC(O)COc1ccc(NC(=O)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C06 compound treatment 0.682 0.72739 1.0762 0.2 0.2921 0.4193 0.071 0.10745 0.2142 0.9871 0.8403 336 BSPBio_000364 COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C07 compound treatment 0.065 0.11039 0.1633 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.2126 0.9561 1142 BSPBio_000365 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C08 compound treatment 0.346 0.39139 0.5791 0.235 0.3271 0.4695 0.188 0.22445 0.4475 0.8638 0.9934 1023517 BSPBio_000366 NC(=O)Nc1ccc(cc1)[As](=O)(O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C09 compound treatment 0.519 0.56439 0.835 0.278 0.3701 0.5313 0.12 0.15645 0.3119 0.9689 0.9337 1192 BSPBio_000367 Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C10 compound treatment 0.24 0.28539 0.4222 -0.15 -0.057896 -0.0831 -0.13 -0.093555 -0.1865 0.0881 0.1878 360 BSPBio_000368 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C11 compound treatment -0.036 0.0093863 0.0139 -0.053 0.039104 0.0561 0.263 0.29945 0.5971 0.3851 0.6421 3068881 BSPBio_000369 CCCOc1ccccc1c2nc(=O)c3[nH]nnc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C12 compound treatment 3.259 3.3044 2.3799 2.0 2.0921 2.0393 1.0 1.0364 2.0666 3.7445 0.9975 2060483 BSPBio_000370 CC(=O)N[C@@H](CC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C13 compound treatment 0.087 0.13239 0.1959 0.083 0.1751 0.2514 0.167 0.20345 0.4056 0.4924 0.9546 1471 BSPBio_000371 CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C14 compound treatment -0.091 -0.045614 -0.0675 0.0 0.092104 0.1322 0.125 0.16145 0.3219 0.2232 0.6297 3189309 BSPBio_000372 CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C15 compound treatment -0.05 -0.0046137 -0.0068 -0.125 -0.032896 -0.0472 -0.071 -0.034555 -0.0689 -0.071 -0.847 2431 BSPBio_000373 CCN(CC)CCNC(=O)c1ccc(N)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C16 compound treatment 0.045 0.090386 0.1337 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1955 0.9697 1960 BSPBio_000374 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C17 compound treatment 0.182 0.22739 0.3364 -0.5 -0.4079 -0.5855 0.143 0.17945 0.3578 0.0628 0.0821 3189186 BSPBio_000375 CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C18 compound treatment 0.381 0.42639 0.6309 0.267 0.3591 0.5155 0.118 0.15445 0.3079 0.8396 0.9641 951 BSPBio_000376 OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C19 compound treatment 0.077 0.12239 0.1811 -0.125 -0.032896 -0.0472 -0.04 -0.0035547 -0.0071 0.0732 0.3908 3368 BSPBio_000377 NC(=N)NC(=O)Cc1c(Cl)cccc1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C20 compound treatment -0.185 -0.13961 -0.2066 -0.118 -0.025896 -0.0372 -0.125 -0.088555 -0.1766 -0.2427 -0.8847 982 BSPBio_000378 CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C21 compound treatment -0.462 -0.41661 -0.6164 -0.059 0.033104 0.0475 -0.263 -0.22655 -0.4517 -0.5892 -0.7696 1001939 BSPBio_000379 OCCN1CCN(CC/C=C\2/c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C22 compound treatment -0.615 -0.56961 -0.8428 -0.8 -0.7079 -1.0162 -0.722 -0.68555 -1.3669 -1.8624 -0.9801 3557442 BSPBio_000380 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C23 mock treatment 0.074 0.11939 0.1766 0.053 0.1451 0.2083 0.0 0.036445 0.0727 0.2642 0.9348 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 C24 mock treatment 0.414 0.45939 0.6797 0.3 0.3921 0.5628 0.045 0.081445 0.1624 0.8111 0.904 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D01 mock treatment 0.036 0.081386 0.1204 0.105 0.1971 0.2829 0.056 0.092445 0.1843 0.3393 0.9464 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D02 mock treatment 0.071 0.11639 0.1722 0.0 0.092104 0.1322 -0.125 -0.088555 -0.1766 0.0738 0.2638 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D03 compound treatment 0.0 0.045386 0.0672 0.3 0.3921 0.5628 -0.111 -0.074555 -0.1487 0.2779 0.4742 2120971 BSPBio_000381 CN1CCCC(CC2c3ccccc3Sc4ccccc24)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D04 compound treatment -0.162 -0.11661 -0.1725 -0.115 -0.022896 -0.0329 0.185 0.22145 0.4415 0.1363 0.2869 1218 BSPBio_000382 CCCCNc1ccc(cc1)C(=O)OCCN(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D05 compound treatment -0.107 -0.061614 -0.0912 0.1 0.1921 0.2758 -0.071 -0.034555 -0.0689 0.0668 0.2238 3172716 BSPBio_000383 NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D06 compound treatment -0.065 -0.019614 -0.029 -0.647 -0.5549 -0.7965 -0.471 -0.43455 -0.8665 -0.9769 -0.8298 1000293 BSPBio_000384 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5ccco5)C(=O)CCl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D07 compound treatment -0.194 -0.14861 -0.2199 0.038 0.1301 0.1868 0.273 0.30945 0.617 0.3371 0.4949 1782 BSPBio_000385 COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D08 compound treatment -0.057 -0.011614 -0.0172 -0.095 -0.0028959 -0.0042 0.0 0.036445 0.0727 0.0296 0.3962 3198963 BSPBio_000386 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]61CC[C@H](C)CN6 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D09 compound treatment 0.289 0.33439 0.4947 0.48 0.5721 0.8212 0.423 0.45945 0.9161 1.2887 0.9718 912 BSPBio_000387 CCCc1cc(=O)[nH]c(=S)[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D10 compound treatment -0.182 -0.13661 -0.2021 0.0 0.092104 0.1322 -0.087 -0.050555 -0.1008 -0.0986 -0.3766 964 BSPBio_000388 CN(C)N=Nc1[nH]cnc1C(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D11 compound treatment 0.086 0.13139 0.1944 -0.065 0.027104 0.0389 0.136 0.17245 0.3438 0.3332 0.8395 3616735 BSPBio_000389 CC(C)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c5ccc(Cl)cc5Cl)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D12 compound treatment -0.592 -0.54661 -0.8087 -0.061 0.031104 0.0446 0.083 0.11945 0.2382 -0.3036 -0.3597 3616748 BSPBio_000390 CC(C)[N+]1(C)[C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D13 compound treatment -0.538 -0.49261 -0.7288 -0.579 -0.4869 -0.6989 -0.389 -0.35255 -0.703 -1.2302 -0.9998 3487464 BSPBio_000391 CC(C(=O)O)c1ccc(s1)C(=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D14 compound treatment -0.179 -0.13361 -0.1977 -0.143 -0.050896 -0.0731 0.133 0.16945 0.3379 0.0387 0.0973 1092107 BSPBio_000392 CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D15 compound treatment -0.222 -0.17661 -0.2613 0.053 0.1451 0.2083 0.053 0.089445 0.1783 0.0724 0.191 BSPBio_000393 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D16 compound treatment -0.205 -0.15961 -0.2362 -0.25 -0.1579 -0.2267 -0.269 -0.23255 -0.4637 -0.5349 -0.9424 1000115 BSPBio_000394 COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D17 compound treatment -0.31 -0.26461 -0.3915 -0.409 -0.3169 -0.4549 -0.2 -0.16355 -0.3261 -0.677 -0.9911 1263 BSPBio_000395 C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D18 compound treatment -0.047 -0.0016137 -0.0024 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 0.0705 0.7896 450 BSPBio_000396 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D19 compound treatment 0.471 0.51639 0.764 -0.051 0.041104 0.059 0.0 0.036445 0.0727 0.5171 0.6718 1489 BSPBio_000397 CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D20 compound treatment -0.075 -0.029614 -0.0438 -0.045 0.047104 0.0676 0.087 0.12345 0.2461 0.1558 0.6018 1084508 BSPBio_000398 COc1ccc2cc3-c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D21 compound treatment -0.054 -0.0086137 -0.0127 -0.8 -0.7079 -1.0162 -0.107 -0.070555 -0.1407 -0.6753 -0.6582 1113307 BSPBio_000399 CCN(CC)C(=O)c1ccc(O)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D22 compound treatment -1.152 -1.1066 -1.6373 -0.7 -0.6079 -0.8726 -0.375 -0.33855 -0.675 -1.8388 -0.9314 3616749 BSPBio_000400 COc1cc2CC[C@H](N)c3cc(=O)c(O)ccc3-c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D23 mock treatment -0.844 -0.79861 -1.1816 -0.211 -0.1189 -0.1707 -0.087 -0.050555 -0.1008 -0.8389 -0.7002 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 D24 mock treatment -0.267 -0.22161 -0.3279 0.094 0.1861 0.2671 0.217 0.25345 0.5053 0.2567 0.3895 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E01 mock treatment 0.556 0.60139 0.8898 0.105 0.1971 0.2829 0.235 0.27145 0.5412 0.9896 0.9169 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E02 mock treatment -0.105 -0.059614 -0.0882 -0.158 -0.065896 -0.0946 -0.133 -0.096555 -0.1925 -0.2167 -0.9343 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E03 compound treatment 0.053 0.098386 0.1456 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.2749 0.9842 1188 BSPBio_000401 NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E04 compound treatment -0.25 -0.20461 -0.3027 -0.375 -0.2829 -0.4061 -0.118 -0.081555 -0.1626 -0.5031 -0.9458 3616694 BSPBio_000402 CCCCCCCCN[C@H](C)[C@@H](O)c1ccc(SC(C)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E05 compound treatment 0.05 0.095386 0.1411 -0.062 0.030104 0.0432 -0.125 -0.088555 -0.1766 0.0045 0.0195 1510 BSPBio_000403 CN(C)CCN(Cc1cccs1)c2ccccn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E06 compound treatment -0.095 -0.049614 -0.0734 -0.176 -0.083896 -0.1204 -0.2 -0.16355 -0.3261 -0.3002 -0.8449 3069011 BSPBio_000404 NCCC(=O)NCCc1c[nH]cn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E07 compound treatment 0.1 0.14539 0.2151 -0.2 -0.1079 -0.1549 0.0 0.036445 0.0727 0.0767 0.2792 844 BSPBio_000405 CNCCCN1c2ccccc2CCc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E08 compound treatment 0.048 0.093386 0.1382 -0.176 -0.083896 -0.1204 -0.143 -0.10655 -0.2125 -0.1124 -0.4007 1409 BSPBio_000406 CCCC(C)(COC(=O)N)COC(=O)NC(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E09 compound treatment -0.304 -0.25861 -0.3826 -0.158 -0.065896 -0.0946 -0.125 -0.088555 -0.1766 -0.3775 -0.874 2203 BSPBio_000407 CN(CCCOc1ccc(Cl)cc1Cl)CC#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E10 compound treatment 0.158 0.20339 0.3009 0.0 0.092104 0.1322 0.133 0.16945 0.3379 0.4451 0.9444 3189311 BSPBio_000408 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E11 compound treatment -0.15 -0.10461 -0.1548 0.056 0.1481 0.2126 0.133 0.16945 0.3379 0.2284 0.5336 1390 BSPBio_000409 CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E12 compound treatment 0.682 0.72739 1.0762 0.895 0.9871 1.4169 0.556 0.59245 1.1813 2.1214 0.9933 2117409 BSPBio_000410 COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)S(=O)(=O)O)S(=O)(=O)O)c(OC)c4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E13 compound treatment 0.158 0.20339 0.3009 0.1 0.1921 0.2758 0.118 0.15445 0.3079 0.5107 0.9989 1000329 BSPBio_000411 CNCCC[C@]1(CC[C@H]2c3ccccc31)c4ccccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E14 compound treatment 0.053 0.098386 0.1456 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 0.1559 0.9131 907205 BSPBio_000412 COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E15 compound treatment 0.579 0.62439 0.9238 0.563 0.6551 0.9404 0.133 0.16945 0.3379 1.2714 0.9342 3189187 BSPBio_000413 Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E16 compound treatment 0.105 0.15039 0.2225 0.059 0.1511 0.2169 -0.158 -0.12155 -0.2424 0.1138 0.2887 3173763 BSPBio_000414 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E17 compound treatment 0.0 0.045386 0.0672 -0.062 0.030104 0.0432 -0.125 -0.088555 -0.1766 -0.0382 -0.1972 801 BSPBio_000415 CN(C)CC/C=C/1\c2ccccc2Sc3ccc(Cl)cc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E18 compound treatment 0.26 0.30539 0.4518 0.442 0.5341 0.7667 -0.224 -0.18755 -0.374 0.4876 0.5051 3180147 BSPBio_000416 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E19 compound treatment 0.105 0.15039 0.2225 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.3285 0.9777 1000292 BSPBio_000417 C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E20 compound treatment -0.136 -0.090614 -0.1341 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 -0.0627 -0.3928 2838 BSPBio_000418 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E21 compound treatment -0.238 -0.19261 -0.285 -0.13 -0.037896 -0.0544 -0.133 -0.096555 -0.1925 -0.3071 -0.882 417 BSPBio_000419 CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E22 compound treatment 0.053 0.098386 0.1456 -0.059 0.033104 0.0475 0.267 0.30345 0.605 0.4608 0.7383 3616697 BSPBio_000420 CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c3cc(Cl)c(N)cc3OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E23 mock treatment 0.1 0.14539 0.2151 0.059 0.1511 0.2169 -0.067 -0.030555 -0.0609 0.2142 0.6878 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 E24 mock treatment 0.045 0.090386 0.1337 -0.105 -0.012896 -0.0185 0.111 0.14745 0.294 0.2363 0.7303 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F01 mock treatment -0.053 -0.0076137 -0.0113 0.3 0.3921 0.5628 0.211 0.24745 0.4934 0.6033 0.806 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F02 mock treatment -0.053 -0.0076137 -0.0113 -0.158 -0.065896 -0.0946 -0.2 -0.16355 -0.3261 -0.2494 -0.7341 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F03 compound treatment -0.053 -0.0076137 -0.0113 -0.176 -0.083896 -0.1204 0.0 0.036445 0.0727 -0.0341 -0.2415 1002022 BSPBio_000421 NC(CCC(=O)O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F04 compound treatment 0.158 0.20339 0.3009 0.176 0.2681 0.3849 0.0 0.036445 0.0727 0.4379 0.8866 3180327 BSPBio_000422 COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5cc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F05 compound treatment 0.45 0.49539 0.733 -0.118 -0.025896 -0.0372 0.067 0.10345 0.2063 0.5208 0.6832 3616738 BSPBio_000423 OC(CCN1CCCCC1)(C2C[C@H]3C[C@@H]2C=C3)c4ccccc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F06 compound treatment -0.273 -0.22761 -0.3368 -0.152 -0.059896 -0.086 -0.191 -0.15455 -0.3082 -0.422 -0.9085 1054667 BSPBio_000424 CN1C(CC(O)c2ccccc2)CCCC1CC(O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F07 compound treatment 0.125 0.17039 0.2521 -0.111 -0.018896 -0.0271 -0.089 -0.052555 -0.1048 0.0694 0.2529 3487465 BSPBio_000425 OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F08 compound treatment 0.3 0.34539 0.511 0.0 0.092104 0.1322 0.043 0.079445 0.1584 0.4628 0.8398 959 BSPBio_000426 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F09 compound treatment -0.143 -0.097614 -0.1444 0.0 0.092104 0.1322 -0.133 -0.096555 -0.1925 -0.1182 -0.4305 3189442 BSPBio_000427 CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F10 compound treatment 0.045 0.090386 0.1337 0.111 0.2031 0.2915 0.067 0.10345 0.2063 0.3646 0.9561 3000363 BSPBio_000428 COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F11 compound treatment 1.0 1.0454 1.5467 0.824 0.9161 1.315 0.667 0.70345 1.4026 2.462 0.9977 1252 BSPBio_000429 CC(C)NCC(O)c1cc(O)cc(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F12 compound treatment 0.24 0.28539 0.4222 -0.211 -0.1189 -0.1707 -0.056 -0.019555 -0.039 0.1227 0.2685 3061052 BSPBio_000430 CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F13 compound treatment 0.0 0.045386 0.0672 -0.2 -0.1079 -0.1549 0.0 0.036445 0.0727 -0.0087 -0.0473 3616739 BSPBio_000431 CN[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](OC3OC(=CCC3N)CN)[C@@H]2O)OC[C@@]1(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F14 compound treatment 0.053 0.098386 0.1456 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.2487 0.9291 909 BSPBio_000432 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F15 compound treatment -0.421 -0.37561 -0.5557 -0.389 -0.2969 -0.4262 -0.071 -0.034555 -0.0689 -0.6067 -0.8621 353 BSPBio_000433 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F16 compound treatment -0.526 -0.48061 -0.7111 -0.562 -0.4699 -0.6745 -0.071 -0.034555 -0.0689 -0.8398 -0.8547 3189572 BSPBio_000434 CN1Cc2c3OCOc3ccc2[C@H]4[C@@H](O)Cc5cc6OCOc6cc5[C@H]41 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F17 compound treatment 0.2 0.24539 0.3631 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 0.2243 0.6009 2269 BSPBio_000435 Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F18 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 1202 BSPBio_000436 COc1ccc2CN(C)CC[C@]34C=C[C@H](O)C[C@@H]4Oc1c23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F19 compound treatment -0.357 -0.31161 -0.461 0.179 0.2711 0.3892 0.167 0.20345 0.4056 0.1927 0.265 2922 BSPBio_000437 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F20 compound treatment 0.158 0.20339 0.3009 -0.067 0.025104 0.036 -0.143 -0.10655 -0.2125 0.0719 0.1942 1220 BSPBio_000438 CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F21 compound treatment 0.0 0.045386 0.0672 -0.353 -0.2609 -0.3745 -0.071 -0.034555 -0.0689 -0.2172 -0.5618 1000807 BSPBio_000439 CN1CCN(CC1)C(c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F22 compound treatment -0.286 -0.24061 -0.356 0.0 0.092104 0.1322 -0.067 -0.030555 -0.0609 -0.1644 -0.4274 3173993 BSPBio_000440 O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F23 mock treatment 0.2 0.24539 0.3631 -0.167 -0.074896 -0.1075 0.25 0.28645 0.5711 0.4773 0.6965 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 F24 mock treatment 0.0 0.045386 0.0672 0.35 0.4421 0.6346 0.0 0.036445 0.0727 0.4471 0.6961 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G01 mock treatment 0.04 0.085386 0.1263 -0.4 -0.3079 -0.442 -0.429 -0.39255 -0.7827 -0.6341 -0.6986 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G02 mock treatment 0.263 0.30839 0.4563 0.0 0.092104 0.1322 0.15 0.18645 0.3718 0.5544 0.9191 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G03 compound treatment 0.407 0.45239 0.6693 0.882 0.9741 1.3983 0.563 0.59945 1.1952 1.8838 0.9624 1332 BSPBio_000441 NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G04 compound treatment 0.429 0.47439 0.7019 0.389 0.4811 0.6906 0.063 0.099445 0.1983 0.9184 0.9144 1055132 BSPBio_000442 COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)cc4cc3c2cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G05 compound treatment -0.333 -0.28761 -0.4255 -0.235 -0.1429 -0.2051 -0.2 -0.16355 -0.3261 -0.5524 -0.9623 3480458 BSPBio_000443 CC(CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G06 compound treatment 0.045 0.090386 0.1337 -0.059 0.033104 0.0475 -0.187 -0.15055 -0.3002 -0.0687 -0.2068 3054850 BSPBio_000444 C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@@H]1C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G07 compound treatment -0.355 -0.30961 -0.4581 -0.229 -0.1369 -0.1965 -0.217 -0.18055 -0.36 -0.5858 -0.9527 1048 BSPBio_000445 CCn1cc(C(=O)O)c(=O)c2cc(F)c(nc12)N3CCNCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G08 compound treatment -0.267 -0.22161 -0.3279 -0.45 -0.3579 -0.5137 -0.15 -0.11355 -0.2264 -0.6166 -0.9484 BSPBio_000446 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G09 compound treatment -0.296 -0.25061 -0.3708 -0.207 -0.1149 -0.1649 -0.144 -0.10755 -0.2145 -0.4331 -0.9436 3616658 BSPBio_000447 C[C@H]1CCC[C@@H](C)N1NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G10 compound treatment -0.261 -0.21561 -0.319 0.167 0.2591 0.3719 0.313 0.34945 0.6968 0.4328 0.5081 1037 BSPBio_000448 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G11 compound treatment 0.333 0.37839 0.5598 -0.2 -0.1079 -0.1549 0.222 0.25845 0.5153 0.5313 0.6842 1105 BSPBio_000449 CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G12 compound treatment 1.75 1.7954 1.9595 0.95 1.0421 1.4959 0.667 0.70345 1.4026 2.8048 0.9889 3069049 BSPBio_000450 CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G13 compound treatment 0.077 0.12239 0.1811 0.05 0.1421 0.204 0.182 0.21845 0.4356 0.4738 0.9219 3068883 BSPBio_000451 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G14 compound treatment -0.045 3.8632E-4 6.0E-4 -0.216 -0.1239 -0.1778 -0.118 -0.081555 -0.1626 -0.1962 -0.8143 3189314 BSPBio_000452 C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]2(O)CC[C@@H]1C5=CC(=O)OC5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G15 compound treatment 0.286 0.33139 0.4903 0.176 0.2681 0.3849 -0.062 -0.025555 -0.051 0.4759 0.7609 3189189 BSPBio_000453 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G16 compound treatment -0.286 -0.24061 -0.356 -0.056 0.036104 0.0518 0.067 0.10345 0.2063 -0.0565 -0.1363 3189315 BSPBio_000454 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G17 compound treatment 0.083 0.12839 0.19 -0.056 0.036104 0.0518 0.067 0.10345 0.2063 0.2587 0.9072 1000342 BSPBio_000455 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G18 compound treatment 0.381 0.42639 0.6309 -0.125 -0.032896 -0.0472 0.067 0.10345 0.2063 0.456 0.6854 1000279 BSPBio_000456 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G19 compound treatment -0.071 -0.025614 -0.0379 -0.061 0.031104 0.0446 -0.417 -0.38055 -0.7588 -0.4342 -0.5705 1000343 BSPBio_000457 COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G20 compound treatment -0.19 -0.14461 -0.214 -0.25 -0.1579 -0.2267 0.0 0.036445 0.0727 -0.2124 -0.6638 3069053 BSPBio_000458 CCOC(=O)n1ccn(C)c1=S 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G21 compound treatment 0.048 0.093386 0.1382 0.0 0.092104 0.1322 0.063 0.099445 0.1983 0.2706 0.9822 764 BSPBio_000459 Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)n3c(=O)[nH]c4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G22 compound treatment 0.273 0.31839 0.4711 0.211 0.3031 0.4351 0.5 0.53645 1.0696 1.1407 0.9147 1001924 BSPBio_000460 C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G23 mock treatment 0.19 0.23539 0.3483 -0.05 0.042104 0.0604 0.059 0.095445 0.1903 0.3458 0.8615 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 G24 mock treatment 0.37 0.41539 0.6146 0.1 0.1921 0.2758 0.158 0.19445 0.3877 0.7379 0.9494 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H01 mock treatment -0.261 -0.21561 -0.319 -0.211 -0.1189 -0.1707 -0.368 -0.33155 -0.6611 -0.6644 -0.8816 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H02 mock treatment -0.238 -0.19261 -0.285 -0.278 -0.1859 -0.2668 -0.187 -0.15055 -0.3002 -0.4919 -0.9989 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H03 compound treatment 1.579 1.6244 1.8847 1.5 1.5921 1.8461 0.313 0.34945 0.6968 2.5563 0.9368 1095093 BSPBio_000461 CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H04 compound treatment 0.591 0.63639 0.9416 0.875 0.9671 1.3882 0.667 0.70345 1.4026 2.1549 0.9855 1000946 BSPBio_000462 COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H05 compound treatment 0.0 0.045386 0.0672 -0.048 0.044104 0.0633 -0.067 -0.030555 -0.0609 0.0401 0.363 2141046 BSPBio_000463 CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H06 compound treatment 0.55 0.59539 0.8809 0.188 0.2801 0.4021 0.118 0.15445 0.3079 0.9185 0.904 3054974 BSPBio_000464 COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H07 compound treatment 0.458 0.50339 0.7448 0.0 0.092104 0.1322 0.04 0.076445 0.1524 0.5943 0.7702 3068692 BSPBio_000465 CNCCC=C1c2ccccc2C=Cc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H08 compound treatment 0.167 0.21239 0.3142 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 0.2077 0.6418 4895 BSPBio_000466 C[n+]1cccc(c1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H09 compound treatment 0.292 0.33739 0.4992 0.0 0.092104 0.1322 0.313 0.34945 0.6968 0.7668 0.8842 889 BSPBio_000467 NC(=O)c1cnccn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H10 compound treatment 0.192 0.23739 0.3512 -0.211 -0.1189 -0.1707 -0.111 -0.074555 -0.1487 0.0184 0.0441 915 BSPBio_000468 OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H11 compound treatment -0.067 -0.021614 -0.032 -0.2 -0.1079 -0.1549 0.0 0.036445 0.0727 -0.0659 -0.3788 2900 BSPBio_000469 CN1C(=O)OC(C)(C)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H12 compound treatment -0.1 -0.054614 -0.0808 -0.4 -0.3079 -0.442 0.048 0.084445 0.1684 -0.2046 -0.4264 3616751 BSPBio_000470 CN1CC[C@]23[C@@H]4Nc5ccccc5[C@]3(CCN4C)[C@@H]1Nc6ccccc62 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H13 compound treatment -0.038 0.0073863 0.0109 -0.476 -0.3839 -0.5511 -0.1 -0.063555 -0.1267 -0.385 -0.6808 1607 BSPBio_000471 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H14 compound treatment 0.08 0.12539 0.1855 0.188 0.2801 0.4021 0.0 0.036445 0.0727 0.3812 0.8495 3616752 BSPBio_000472 COc1ccc(cc1OC)C(=O)OC2C[C@H]3CC[C@H](C2)N3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H15 compound treatment 0.556 0.60139 0.8898 0.357 0.4491 0.6447 -0.067 -0.030555 -0.0609 0.8507 0.7731 3616740 BSPBio_000473 C[C@H]1O[C@@H](OC/2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)/C=C/C=C/CC\C=C\C=C\C=C\C=C2)C(=O)O)[C@@H](O)[C@@H](N)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H16 compound treatment 0.273 0.31839 0.4711 0.125 0.2171 0.3116 0.125 0.16145 0.3219 0.6378 0.981 2060325 BSPBio_000474 COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c34)-c2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H17 compound treatment -0.087 -0.041614 -0.0616 0.105 0.1971 0.2829 0.0 0.036445 0.0727 0.1698 0.5686 3060147 BSPBio_000475 CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H18 compound treatment 0.15 0.19539 0.2891 0.267 0.3591 0.5155 0.231 0.26745 0.5333 0.7724 0.9703 1076 BSPBio_000476 Cc1cccc(C)c1NC2=NCCCS2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H19 compound treatment 0.217 0.26239 0.3882 -0.059 0.033104 0.0475 0.063 0.099445 0.1983 0.3661 0.8348 3068724 BSPBio_000477 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H20 compound treatment -0.75 -0.70461 -1.0425 -0.368 -0.2759 -0.396 -0.25 -0.21355 -0.4258 -1.0764 -0.9017 3179848 BSPBio_000478 C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H21 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 -0.062 -0.025555 -0.051 0.0857 0.5465 1448 BSPBio_000479 OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)ccc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H22 compound treatment -0.593 -0.54761 -0.8102 -0.421 -0.3289 -0.4721 0.056 0.092445 0.1843 -0.6339 -0.6633 1001889 BSPBio_000480 COc1cc-2c(C[C@@H]3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H23 mock treatment 0.31 0.35539 0.5258 -0.053 0.039104 0.0561 0.167 0.20345 0.4056 0.5702 0.8555 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 H24 mock treatment -0.033 0.012386 0.0183 0.05 0.1421 0.204 0.4 0.43645 0.8702 0.6308 0.7056 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I01 mock treatment 0.05 0.095386 0.1411 0.1 0.1921 0.2758 0.235 0.27145 0.5412 0.5532 0.887 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I02 mock treatment 0.053 0.098386 0.1456 0.056 0.1481 0.2126 -0.067 -0.030555 -0.0609 0.1716 0.6482 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I03 compound treatment -0.053 -0.0076137 -0.0113 0.0 0.092104 0.1322 0.067 0.10345 0.2063 0.1889 0.7703 3189191 BSPBio_000481 CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I04 compound treatment -0.1 -0.054614 -0.0808 -0.118 -0.025896 -0.0372 -0.286 -0.24955 -0.4976 -0.3554 -0.7031 386 BSPBio_000482 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I05 compound treatment -0.05 -0.0046137 -0.0068 0.125 0.2171 0.3116 -0.027 0.0094453 0.0188 0.1869 0.5984 3068885 BSPBio_000483 C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I06 compound treatment -0.136 -0.090614 -0.1341 -0.152 -0.059896 -0.086 -0.24 -0.20355 -0.4059 -0.3614 -0.8288 2078 BSPBio_000484 CCCCc1ccc(nc1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I07 compound treatment 0.316 0.36139 0.5347 0.25 0.3421 0.4911 0.214 0.25045 0.4994 0.8805 0.9993 1352 BSPBio_000485 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I08 compound treatment 0.091 0.13639 0.2018 -0.062 0.030104 0.0432 0.133 0.16945 0.3379 0.3365 0.85 907497 BSPBio_000486 COc1ccc(cc1)c2ccc(N)[n+](CCCC(=O)O)n2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I09 compound treatment 0.143 0.18839 0.2787 -0.19 -0.097896 -0.1405 -0.133 -0.096555 -0.1925 -0.0314 -0.0855 3177235 BSPBio_000487 CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]3[C@H]1Cc4cn(C)c5cccc3c45 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I10 compound treatment 0.158 0.20339 0.3009 0.118 0.2101 0.3016 0.063 0.099445 0.1983 0.4623 0.9839 3616701 BSPBio_000488 C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)[C@@]46[C@@H](O)C(=O)O[C@H]6O[C@@]3(C(=O)O5)[C@@]12O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I11 compound treatment -0.05 -0.0046137 -0.0068 0.056 0.1481 0.2126 -0.062 -0.025555 -0.051 0.0894 0.4087 3189192 BSPBio_000489 CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I12 compound treatment 0.0 0.045386 0.0672 -0.105 -0.012896 -0.0185 -0.118 -0.081555 -0.1626 -0.0658 -0.372 716 BSPBio_000490 CN(C)CCC=C1c2ccccc2C=Cc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I13 compound treatment 0.0 0.045386 0.0672 0.1 0.1921 0.2758 -0.059 -0.022555 -0.045 0.172 0.5986 1000229 BSPBio_000491 Nc1c(Br)cc(Br)cc1CN[C@H]2CC[C@H](O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I14 compound treatment -0.111 -0.065614 -0.0971 -0.111 -0.018896 -0.0271 0.067 0.10345 0.2063 0.0474 0.2064 1300555 BSPBio_000492 CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I15 compound treatment 0.895 0.94039 1.3914 0.529 0.6211 0.8916 0.267 0.30345 0.605 1.6674 0.9475 705 BSPBio_000493 CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I16 compound treatment 0.15 0.19539 0.2891 -0.059 0.033104 0.0475 -0.304 -0.26755 -0.5335 -0.1137 -0.1868 2080102 BSPBio_000494 C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I17 compound treatment -0.05 -0.0046137 -0.0068 -0.187 -0.094896 -0.1362 -0.041 -0.0045547 -0.0091 -0.0878 -0.6425 1000048 BSPBio_000495 CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I18 compound treatment -0.381 -0.33561 -0.4966 -0.235 -0.1429 -0.2051 0.0 0.036445 0.0727 -0.3632 -0.6699 1190 BSPBio_000496 Nc1c2C(O)CCCc2nc3ccccc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I19 compound treatment -0.15 -0.10461 -0.1548 -0.25 -0.1579 -0.2267 -0.143 -0.10655 -0.2125 -0.3429 -0.9879 1504 BSPBio_000497 O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I20 compound treatment -0.217 -0.17161 -0.2539 -0.125 -0.032896 -0.0472 0.071 0.10745 0.2142 -0.0502 -0.1495 992 BSPBio_000498 CC[C@H]1[C@@H](Cc2cncn2C)COC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I21 compound treatment -0.36 -0.31461 -0.4655 -0.038 0.054104 0.0777 0.063 0.099445 0.1983 -0.1094 -0.2138 2873 BSPBio_000499 CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I22 compound treatment -0.105 -0.059614 -0.0882 -0.167 -0.074896 -0.1075 0.0 0.036445 0.0727 -0.071 -0.4528 1265 BSPBio_000500 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(Cl)cccc4Cl 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I23 mock treatment 0.05 0.095386 0.1411 -0.056 0.036104 0.0518 0.0 0.036445 0.0727 0.1534 0.9184 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 I24 mock treatment -0.045 3.8632E-4 6.0E-4 -0.167 -0.074896 -0.1075 -0.111 -0.074555 -0.1487 -0.1476 -0.8044 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J01 mock treatment 0.316 0.36139 0.5347 0.6 0.6921 0.9935 0.316 0.35245 0.7027 1.288 0.969 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J02 mock treatment -0.111 -0.065614 -0.0971 -0.111 -0.018896 -0.0271 0.133 0.16945 0.3379 0.1234 0.3499 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J03 compound treatment -0.316 -0.27061 -0.4004 -0.118 -0.025896 -0.0372 0.133 0.16945 0.3379 -0.0576 -0.1096 821975 BSPBio_000501 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J04 compound treatment 0.158 0.20339 0.3009 0.118 0.2101 0.3016 0.143 0.17945 0.3578 0.5544 0.9966 3616753 BSPBio_000502 COc1ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J05 compound treatment -0.5 -0.45461 -0.6726 -0.118 -0.025896 -0.0372 -0.143 -0.10655 -0.2125 -0.5325 -0.7538 BSPBio_000503 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J06 compound treatment 0.091 0.13639 0.2018 0.059 0.1511 0.2169 0.143 0.17945 0.3578 0.4483 0.9651 3616754 BSPBio_000504 CC[C@@H]1[C@@H](O)N2[C@@H]3CC45[C@H](O)C3C1C[C@H]2[C@@H]5N(C)c6ccccc64 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J07 compound treatment 1.082 1.1274 1.605 4.108 4.2001 2.4698 3.833 3.8694 3.331 4.2757 0.9616 3177255 BSPBio_000505 CS(=N)(=O)CC[C@H](N)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J08 compound treatment 0.286 0.33139 0.4903 -0.111 -0.018896 -0.0271 0.071 0.10745 0.2142 0.3911 0.73 1539 BSPBio_000506 C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J09 compound treatment 0.0 0.045386 0.0672 0.056 0.1481 0.2126 0.067 0.10345 0.2063 0.2806 0.9238 737 BSPBio_000507 c1nc(cs1)c2nc3ccccc3[nH]2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J10 compound treatment -0.095 -0.049614 -0.0734 0.056 0.1481 0.2126 0.067 0.10345 0.2063 0.1994 0.6536 3069522 BSPBio_000508 COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J11 compound treatment 0.5 0.54539 0.8069 0.421 0.5131 0.7365 0.5 0.53645 1.0696 1.5087 0.9867 3189445 BSPBio_000509 CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c4c(O)c(/C=N/N5CCN(C)CC5)c(NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)/C)c(O)c4c(O)c3C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J12 compound treatment -0.593 -0.54761 -0.8102 -0.5 -0.4079 -0.5855 0.056 0.092445 0.1843 -0.6994 -0.6881 3100 BSPBio_000510 COc1c2OCOc2cc3CCN(C)Cc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J13 compound treatment -0.278 -0.23261 -0.3442 0.0 0.092104 0.1322 0.211 0.24745 0.4934 0.1625 0.2638 803 BSPBio_000511 CCc1cc(ccn1)C(=S)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J14 compound treatment -0.235 -0.18961 -0.2805 0.059 0.1511 0.2169 0.063 0.099445 0.1983 0.0777 0.1913 1000122 BSPBio_000512 O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J15 compound treatment 0.053 0.098386 0.1456 -0.312 -0.2199 -0.3157 0.0 0.036445 0.0727 -0.0562 -0.1584 900 BSPBio_000513 CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J16 compound treatment -0.1 -0.054614 -0.0808 0.0 0.092104 0.1322 0.071 0.10745 0.2142 0.1534 0.5801 1039 BSPBio_000514 CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J17 compound treatment 0.0 0.045386 0.0672 -0.118 -0.025896 -0.0372 0.071 0.10745 0.2142 0.141 0.6196 3068731 BSPBio_000515 CC(=O)Oc1cc(ccc1C(=O)O)C(F)(F)F 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J18 compound treatment 0.182 0.22739 0.3364 0.056 0.1481 0.2126 0.067 0.10345 0.2063 0.4361 0.9728 2082296 BSPBio_000516 O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J19 compound treatment 0.787 0.83239 1.2316 0.75 0.8421 1.2088 1.276 1.3124 2.3121 2.7439 0.951 4379 BSPBio_000517 CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)S(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J20 compound treatment -0.364 -0.31861 -0.4714 -0.579 -0.4869 -0.6989 -0.312 -0.27555 -0.5494 -0.9929 -0.9867 994 BSPBio_000518 N[C@@H](CCONC(=N)N)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J21 compound treatment 0.095 0.14039 0.2077 0.056 0.1481 0.2126 0.133 0.16945 0.3379 0.4377 0.9728 1470254 BSPBio_000519 Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J22 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.3873 0.7836 1530 BSPBio_000520 COc1ccc2c3CCN=C(C)c3[nH]c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J23 mock treatment 0.05 0.095386 0.1411 0.211 0.3031 0.4351 0.0 0.036445 0.0727 0.3746 0.8089 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 J24 mock treatment 0.143 0.18839 0.2787 0.1 0.1921 0.2758 0.0 0.036445 0.0727 0.3621 0.908 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K01 mock treatment -0.115 -0.069614 -0.103 -0.227 -0.1349 -0.1936 -0.286 -0.24955 -0.4976 -0.4585 -0.8433 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K02 mock treatment -0.238 -0.19261 -0.285 -0.324 -0.2319 -0.3329 0.0 0.036445 0.0727 -0.3148 -0.7086 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K03 compound treatment 0.429 0.47439 0.7019 -0.059 0.033104 0.0475 0.125 0.16145 0.3219 0.6185 0.7995 771 BSPBio_000521 CN1CCC(=C2c3ccsc3C(=O)Cc4ccccc24)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K04 compound treatment -0.227 -0.18161 -0.2687 0.0 0.092104 0.1322 0.2 0.23645 0.4714 0.1934 0.3462 1055159 BSPBio_000522 NC(CC(=O)c1cccc(O)c1N)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K05 compound treatment 0.306 0.35139 0.5199 0.149 0.2411 0.3461 0.25 0.28645 0.5711 0.8297 0.9804 907283 BSPBio_000523 NC(=N)N1CCc2ccccc2C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K06 compound treatment 0.0 0.045386 0.0672 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.3591 0.8821 3189433 BSPBio_000524 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K07 compound treatment 0.179 0.22439 0.332 0.214 0.3061 0.4394 -0.227 -0.19055 -0.3799 0.226 0.3378 1000064 BSPBio_000525 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K08 compound treatment 0.095 0.14039 0.2077 -0.111 -0.018896 -0.0271 0.125 0.16145 0.3219 0.2901 0.7554 3616708 BSPBio_000526 COC1=C[C@H]2[C@H](C3=C2c4c(OC)c(OC)c(OC)cc4CC[C@@H]3NC(=O)C)C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K09 compound treatment 0.238 0.28339 0.4193 0.563 0.6551 0.9404 0.313 0.34945 0.6968 1.1873 0.955 991 BSPBio_000527 CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K10 compound treatment 0.583 0.62839 0.9297 0.095 0.1871 0.2686 0.412 0.44845 0.8942 1.2081 0.9169 1134 BSPBio_000528 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K11 compound treatment 0.565 0.61039 0.9031 0.6 0.6921 0.9935 0.353 0.38945 0.7765 1.5433 0.995 1496 BSPBio_000529 CSc1ccc2Sc3ccccc3CC(N4CCN(C)CC4)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K12 compound treatment -0.059 -0.013614 -0.0201 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1067 0.7008 3174101 BSPBio_000530 CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.OS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K13 compound treatment 0.704 0.74939 1.1088 0.565 0.6571 0.9432 0.227 0.26345 0.5253 1.488 0.9615 3068886 BSPBio_000531 CC(C)/N=c/1\cc2n(c3ccc(Cl)cc3)c4ccccc4nc2cc1Nc5ccc(Cl)cc5 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K14 compound treatment -0.25 -0.20461 -0.3027 0.0 0.092104 0.1322 0.188 0.22445 0.4475 0.1599 0.2875 3616712 BSPBio_000532 CN(C)[C@H]1[C@@H]2[C@@H](O)C3C(=C)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N.OC(=O)c1cc(ccc1O)S(=O)(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K15 compound treatment -0.333 -0.28761 -0.4255 -0.167 -0.074896 -0.1075 0.125 0.16145 0.3219 -0.1219 -0.224 975 BSPBio_000533 CCN(CC)CCOC(=O)C(CC1CCCO1)Cc2cccc3ccccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K16 compound treatment -0.13 -0.084614 -0.1252 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 -0.0029 -0.019 1035 BSPBio_000534 Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K17 compound treatment -0.077 -0.031614 -0.0468 -0.162 -0.069896 -0.1003 -0.125 -0.088555 -0.1766 -0.1869 -0.8967 1000105 BSPBio_000535 CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K18 compound treatment 0.739 0.78439 1.1605 0.353 0.4451 0.6389 0.133 0.16945 0.3379 1.234 0.9026 988 BSPBio_000536 COc1ccc2[nH]cc(CCNC(=O)C)c2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K19 compound treatment -0.323 -0.27761 -0.4107 -0.211 -0.1189 -0.1707 -0.269 -0.23255 -0.4637 -0.6034 -0.9391 341 BSPBio_000537 N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K20 compound treatment -0.13 -0.084614 -0.1252 -0.235 -0.1429 -0.2051 -0.062 -0.025555 -0.051 -0.2201 -0.8961 449 BSPBio_000538 CC1=CC(=O)c2ccccc2C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K21 compound treatment -0.32 -0.27461 -0.4063 0.063 0.1551 0.2226 0.067 0.10345 0.2063 0.013 0.0257 2777 BSPBio_000539 COc1cc(N)c(Cl)cc1C(=O)NC2CCN(Cc3ccccc3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K22 compound treatment 0.556 0.60139 0.8898 -0.053 0.039104 0.0561 0.3 0.33645 0.6708 0.9334 0.8366 3069122 BSPBio_000540 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.COC(N)(CO)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K23 mock treatment 0.625 0.67039 0.9919 -0.1 -0.0078959 -0.0113 -0.158 -0.12155 -0.2424 0.4262 0.4174 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 K24 mock treatment 0.031 0.076386 0.113 0.1 0.1921 0.2758 -0.056 -0.019555 -0.039 0.2019 0.6719 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L01 mock treatment -0.059 -0.013614 -0.0201 0.176 0.2681 0.3849 0.077 0.11345 0.2262 0.3412 0.7635 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L02 mock treatment 0.222 0.26739 0.3956 -0.059 0.033104 0.0475 0.25 0.28645 0.5711 0.5856 0.8409 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L03 compound treatment 1.0 1.0454 1.5467 0.692 0.7841 1.1255 0.286 0.32245 0.6429 1.914 0.9485 907463 BSPBio_000541 Cc1nc2ccccn2c(=O)c1CCN3CCC(CC3)C(=O)c4ccc(F)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L04 compound treatment -0.455 -0.40961 -0.606 0.063 0.1551 0.2226 0.133 0.16945 0.3379 -0.0263 -0.0361 1578 BSPBio_000542 CC1=NCCc2c1[nH]c3cc(O)ccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L05 compound treatment 0.0 0.045386 0.0672 0.556 0.6481 0.9303 0.4 0.43645 0.8702 1.0783 0.8453 1024517 BSPBio_000543 COc1cc2CCNC(C)c2cc1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L06 compound treatment -0.562 -0.51661 -0.7644 -0.231 -0.1389 -0.1994 -0.182 -0.14555 -0.2902 -0.724 -0.8603 1043296 BSPBio_000544 Cc1nccc2c3ccc(O)cc3[nH]c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L07 compound treatment 0.174 0.21939 0.3246 0.1 0.1921 0.2758 0.188 0.22445 0.4475 0.605 0.9793 1193 BSPBio_000545 CCOc1ccc(NC(=O)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L08 compound treatment -0.308 -0.26261 -0.3886 0.136 0.2281 0.3274 -0.176 -0.13955 -0.2783 -0.1959 -0.3382 297849 BSPBio_000546 COc1ccc2c(c1)[nH]c3c(C)nccc23 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L09 compound treatment 0.75 0.79539 1.1768 0.0 0.092104 0.1322 0.353 0.38945 0.7765 1.2041 0.8503 3474094 BSPBio_000547 OC1=C(C2CCC(CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L10 compound treatment 0.393 0.43839 0.6486 -0.263 -0.1709 -0.2453 0.368 0.40445 0.8064 0.6984 0.6567 2057 BSPBio_000548 Cc1c2[nH]c3ccccc3c2c(C)c4cnccc14 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L11 compound treatment -0.143 -0.097614 -0.1444 -0.55 -0.4579 -0.6573 -0.222 -0.18555 -0.37 -0.6765 -0.8809 3058468 BSPBio_000549 COc1ccc(OC)c(c1)C(O)C(C)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L12 compound treatment 0.233 0.27839 0.4119 0.0 0.092104 0.1322 0.1 0.13645 0.2721 0.4712 0.9221 3069524 BSPBio_000550 O=C1C=CC(=O)c2c1ccc3c2ccc4ccccc43 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L13 compound treatment 1.056 1.1014 1.5869 0.5 0.5921 0.8499 0.069 0.10545 0.2102 1.5283 0.8432 1001857 BSPBio_000551 CC(C)NC[C@@H](O)COc1ccc(CC(=O)N)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L14 compound treatment -0.103 -0.057614 -0.0852 -0.111 -0.018896 -0.0271 -0.267 -0.23055 -0.4597 -0.3303 -0.7052 3616759 BSPBio_000552 CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc2cccc(c2)[N+](C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L15 compound treatment 0.313 0.35839 0.5303 0.154 0.2461 0.3533 -0.154 -0.11755 -0.2344 0.3748 0.552 904 BSPBio_000553 NC(=O)CN1CCCC1=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L16 compound treatment -0.042 0.0033863 0.005 0.059 0.1511 0.2169 0.133 0.16945 0.3379 0.3232 0.8049 1494 BSPBio_000554 C1CN(CCN1)c2ccc3ccccc3n2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L17 compound treatment 0.0 0.045386 0.0672 0.167 0.2591 0.3719 0.2 0.23645 0.4714 0.5257 0.87 948 BSPBio_000555 O=C1C(C(=O)c2ccccc12)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L18 compound treatment 0.2 0.24539 0.3631 0.067 0.1591 0.2284 0.0 0.036445 0.0727 0.3834 0.8814 3616761 BSPBio_000556 C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L19 compound treatment 0.174 0.21939 0.3246 0.05 0.1421 0.204 0.118 0.15445 0.3079 0.483 0.9822 3189446 BSPBio_000557 COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3CCC(NC(=O)C)c4cc(=O)c(SC)ccc4-c3c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L20 compound treatment -0.5 -0.45461 -0.6726 -0.5 -0.4079 -0.5855 -0.211 -0.17455 -0.348 -0.9273 -0.9687 3043 BSPBio_000558 C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C)C(=O)COC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L21 compound treatment 0.464 0.50939 0.7537 -0.571 -0.4789 -0.6874 0.0 0.036445 0.0727 0.0802 0.0784 3068774 BSPBio_000559 Nc1cc(C(=C(Cl)Cl)Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L22 compound treatment 0.567 0.61239 0.9061 0.091 0.1831 0.2628 0.474 0.51045 1.0178 1.2625 0.9097 1035065 BSPBio_000560 Cc1nccc2c3ccccc3[nH]c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L23 mock treatment 0.483 0.52839 0.7818 0.158 0.2501 0.359 0.056 0.092445 0.1843 0.7651 0.8696 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 L24 mock treatment 0.394 0.43939 0.6501 0.158 0.2501 0.359 -0.05 -0.013555 -0.027 0.567 0.763 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M01 mock treatment 0.632 0.67739 1.0022 0.286 0.3781 0.5428 0.333 0.36945 0.7366 1.3173 0.9707 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M02 mock treatment -0.222 -0.17661 -0.2613 -0.176 -0.083896 -0.1204 0.063 0.099445 0.1983 -0.1059 -0.3031 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M03 compound treatment 0.105 0.15039 0.2225 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.2932 0.9271 907366 BSPBio_000561 Cc1cccc(C)c1NC(=O)CN2CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M04 compound treatment -0.15 -0.10461 -0.1548 -0.111 -0.018896 -0.0271 -0.44 -0.40355 -0.8046 -0.5696 -0.6947 BSPBio_000562 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M05 compound treatment 0.0 0.045386 0.0672 0.125 0.2171 0.3116 2.813 2.8494 3.0719 1.9923 0.6451 3480396 BSPBio_000563 CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M06 compound treatment 0.0 0.045386 0.0672 0.111 0.2031 0.2915 -0.133 -0.096555 -0.1925 0.0959 0.2697 3616717 BSPBio_000564 Nc1nc(cs1)/C(=N/OCC(=O)O)/C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M07 compound treatment -0.9 -0.85461 -1.2644 -0.375 -0.2829 -0.4061 -0.143 -0.10655 -0.2125 -1.0871 -0.8083 86 BSPBio_000565 COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCCN(C)Cc3ccccc3)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M08 compound treatment 0.273 0.31839 0.4711 0.5 0.5921 0.8499 0.2 0.23645 0.4714 1.0349 0.9581 3616719 BSPBio_000566 CN(C(=O)C)c1c(I)c(NC(=O)C)c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c1I 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M09 compound treatment -0.033 0.012386 0.0183 -0.167 -0.074896 -0.1075 -0.143 -0.10655 -0.2125 -0.1742 -0.7292 1210 BSPBio_000567 CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M10 compound treatment 0.105 0.15039 0.2225 0.222 0.3141 0.4509 0.0 0.036445 0.0727 0.4307 0.8479 3616721 BSPBio_000568 C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(=O)C)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M11 compound treatment -0.15 -0.10461 -0.1548 0.111 0.2031 0.2915 0.133 0.16945 0.3379 0.274 0.5801 1135 BSPBio_000569 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M12 compound treatment -0.091 -0.045614 -0.0675 0.111 0.2031 0.2915 0.059 0.095445 0.1903 0.2392 0.6746 2181 BSPBio_000570 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3cc(O)c(O)c(O)c3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M13 compound treatment 0.368 0.41339 0.6116 0.15 0.2421 0.3475 0.056 0.092445 0.1843 0.6602 0.9078 907273 BSPBio_000571 Fc1ccc(cc1)C(OCCN2CCN(CCCc3ccccc3)CC2)c4ccc(F)cc4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M14 compound treatment -0.053 -0.0076137 -0.0113 -0.125 -0.032896 -0.0472 0.0 0.036445 0.0727 0.0082 0.0937 1733214 BSPBio_000572 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M15 compound treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.0 0.036445 0.0727 0.1571 0.9511 990 BSPBio_000573 CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M16 compound treatment 0.0 0.045386 0.0672 -0.118 -0.025896 -0.0372 -0.429 -0.39255 -0.7827 -0.4346 -0.5526 895 BSPBio_000574 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M17 compound treatment -0.053 -0.0076137 -0.0113 0.125 0.2171 0.3116 -0.125 -0.088555 -0.1766 0.0715 0.1995 1351 BSPBio_000575 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M18 compound treatment -0.15 -0.10461 -0.1548 -0.294 -0.2019 -0.2898 -0.067 -0.030555 -0.0609 -0.2919 -0.8734 822 BSPBio_000576 CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M19 compound treatment 0.25 0.29539 0.437 -0.125 -0.032896 -0.0472 0.133 0.16945 0.3379 0.4201 0.7578 3060108 BSPBio_000577 CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M20 compound treatment 0.227 0.27239 0.403 0.25 0.3421 0.4911 0.067 0.10345 0.2063 0.6353 0.9511 1067495 BSPBio_000578 [O-][N+](=O)c1cnc(s1)N2CCNC2=O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M21 compound treatment -0.097 -0.051614 -0.0764 -0.312 -0.2199 -0.3157 -0.036 4.4535E-4 9.0E-4 -0.2258 -0.6953 3616670 BSPBio_000579 C[C@@H]1[C@H](O)CC[C@@]2(C)C1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4/C(=C(\CCC=C(C)C)/C(=O)O)/[C@H](C[C@@]43C)OC(=O)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M22 compound treatment 0.263 0.30839 0.4563 0.222 0.3141 0.4509 0.0 0.036445 0.0727 0.5657 0.8763 3069161 BSPBio_000580 NCc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4CC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M23 mock treatment -0.105 -0.059614 -0.0882 0.056 0.1481 0.2126 0.0 0.036445 0.0727 0.1138 0.4714 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 M24 mock treatment 0.227 0.27239 0.403 -0.111 -0.018896 -0.0271 0.059 0.095445 0.1903 0.3269 0.7321 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N01 mock treatment 0.294 0.33939 0.5021 -0.1 -0.0078959 -0.0113 0.053 0.089445 0.1783 0.3863 0.7248 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N02 mock treatment 0.0 0.045386 0.0672 -0.235 -0.1429 -0.2051 0.0 0.036445 0.0727 -0.0377 -0.1655 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N03 compound treatment 0.25 0.29539 0.437 0.412 0.5041 0.7236 0.125 0.16145 0.3219 0.856 0.9463 1309 BSPBio_000581 Cc1cc(C2CCCCC2)n(O)c(=O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N04 compound treatment -0.105 -0.059614 -0.0882 -0.278 -0.1859 -0.2668 -0.071 -0.034555 -0.0689 -0.2448 -0.8459 1048750 BSPBio_000582 COc1ccc2[nH]c3C(=NCCc3c2c1)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N05 compound treatment 0.65 0.69539 1.0289 0.176 0.2681 0.3849 0.071 0.10745 0.2142 0.9399 0.8398 722 BSPBio_000583 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N06 compound treatment 0.261 0.30639 0.4533 0.111 0.2031 0.2915 0.063 0.099445 0.1983 0.5445 0.9482 3069526 BSPBio_000584 C[N+]1(C)CCC[C@H]1C(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N07 compound treatment 0.609 0.65439 0.9682 0.286 0.3781 0.5428 0.059 0.095445 0.1903 0.9822 0.8722 1213 BSPBio_000585 CNCCc1ccccn1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N08 compound treatment 0.045 0.090386 0.1337 -0.412 -0.3199 -0.4592 -0.375 -0.33855 -0.675 -0.5776 -0.6982 2709 BSPBio_000586 Cc1ncc(CO)c(CO)c1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N09 compound treatment -0.095 -0.049614 -0.0734 -0.111 -0.018896 -0.0271 0.0 0.036445 0.0727 -0.0161 -0.1506 3177389 BSPBio_000587 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N10 compound treatment -0.048 -0.0026137 -0.0039 -0.294 -0.2019 -0.2898 0.063 0.099445 0.1983 -0.0551 -0.1568 3560436 BSPBio_000588 O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N11 compound treatment 0.15 0.19539 0.2891 -0.4 -0.3079 -0.442 -0.125 -0.088555 -0.1766 -0.1902 -0.3416 1000096 BSPBio_000589 C1CN2CC(N=C2S1)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N12 compound treatment -0.464 -0.41861 -0.6194 -0.286 -0.1939 -0.2783 0.056 0.092445 0.1843 -0.4119 -0.5854 1039072 BSPBio_000590 CN1C2CCCC1CC(=O)C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N13 compound treatment -0.056 -0.010614 -0.0157 -0.25 -0.1579 -0.2267 0.0 0.036445 0.0727 -0.098 -0.4107 3068775 BSPBio_000591 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N14 compound treatment 0.474 0.51939 0.7685 0.059 0.1511 0.2169 1.0 1.0364 2.0666 1.762 0.7953 3189579 BSPBio_000592 CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N15 compound treatment -0.048 -0.0026137 -0.0039 -0.222 -0.1299 -0.1865 -0.062 -0.025555 -0.051 -0.1393 -0.7205 3616743 BSPBio_000593 CCOC(=O)/N=c\1/c[n+]([n-]o1)N2CCOCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N16 compound treatment 0.1 0.14539 0.2151 0.278 0.3701 0.5313 0.214 0.25045 0.4994 0.7192 0.9461 1117 BSPBio_000594 Nc1nc(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2[nH]1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N17 compound treatment 0.25 0.29539 0.437 -0.111 -0.018896 -0.0271 -0.071 -0.034555 -0.0689 0.1969 0.4442 1000114 BSPBio_000595 CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N18 compound treatment 0.261 0.30639 0.4533 0.263 0.3551 0.5097 0.438 0.47445 0.946 1.1022 0.945 3189580 BSPBio_000596 C[C@@H]1NCCc2cc(O)c(O)cc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N19 compound treatment -0.292 -0.24661 -0.3649 0.3 0.3921 0.5628 0.0 0.036445 0.0727 0.1563 0.2316 1365793 BSPBio_000597 COc1ccc(CN2CCNCC2)c(OC)c1OC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N20 compound treatment 0.19 0.23539 0.3483 -0.25 -0.1579 -0.2267 0.063 0.099445 0.1983 0.1847 0.4011 1014994 BSPBio_000598 CN(C)Cc1c[nH]c2ccccc12 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N21 compound treatment 0.0 0.045386 0.0672 -0.437 -0.3449 -0.4951 -0.133 -0.096555 -0.1925 -0.3582 -0.669 3103826 BSPBio_000599 C/C/1=C\CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N22 compound treatment 0.476 0.52139 0.7714 0.111 0.2031 0.2915 0.375 0.41145 0.8204 1.0874 0.9348 3189581 BSPBio_000600 CCCCc1cc2ccccc2c(OCCN(C)C)n1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N23 mock treatment 0.158 0.20339 0.3009 0.053 0.1451 0.2083 0.125 0.16145 0.3219 0.4798 0.9845 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 N24 mock treatment 0.071 0.11639 0.1722 0.045 0.1371 0.1968 0.111 0.14745 0.294 0.3828 0.9728 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O01 mock treatment -0.192 -0.14661 -0.2169 0.045 0.1371 0.1968 0.095 0.13145 0.2621 0.1397 0.3554 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O02 mock treatment -0.19 -0.14461 -0.214 0.158 0.2501 0.359 0.118 0.15445 0.3079 0.2615 0.5038 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O03 compound treatment -0.04 0.0053863 0.008 -0.158 -0.065896 -0.0946 0.125 0.16145 0.3219 0.1358 0.4048 743 BSPBio_000601 CC(C)(C)NCC(O)c1cc(O)cc(O)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O04 compound treatment 0.208 0.25339 0.3749 0.167 0.2591 0.3719 0.313 0.34945 0.6968 0.8335 0.9533 1000325 BSPBio_000602 C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O05 compound treatment -0.045 3.8632E-4 6.0E-4 -0.176 -0.083896 -0.1204 -0.071 -0.034555 -0.0689 -0.109 -0.7855 3616672 BSPBio_000603 O[C@H]([C@@H](O)C(=O)O)C(=O)O.Fc1ccc(cc1)C(=O)C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O06 compound treatment 0.0 0.045386 0.0672 0.188 0.2801 0.4021 -0.133 -0.096555 -0.1925 0.1598 0.3544 3616726 BSPBio_000604 CC(C)(CO)C(O)C(=O)NCCC(=O)O[Ca]OC(=O)CCNC(=O)C(O)C(C)(C)CO 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O07 compound treatment 0.481 0.52639 0.7788 -0.056 0.036104 0.0518 -0.071 -0.034555 -0.0689 0.4398 0.5613 907335 BSPBio_000605 C[N+]1(C)CCOC(O)(C1)c2ccc(cc2)c3ccc(cc3)C4(O)C[N+](C)(C)CCO4 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O08 compound treatment 0.217 0.26239 0.3882 -0.222 -0.1299 -0.1865 -0.125 -0.088555 -0.1766 0.0145 0.0312 3189436 BSPBio_000606 CO[C@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)O)S2)[C@H]3SCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O09 compound treatment 0.545 0.59039 0.8735 -0.062 0.030104 0.0432 0.0 0.036445 0.0727 0.5712 0.6509 698 BSPBio_000607 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O10 compound treatment 0.732 0.77739 1.1502 -0.882 -0.7899 -1.1339 -0.042 -0.0055547 -0.0111 0.003 0.0019 1534 BSPBio_000608 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O11 compound treatment 1.087 1.1324 1.6084 0.65 0.7421 1.0653 0.684 0.72045 1.4365 2.373 0.9866 3616675 BSPBio_000609 NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O12 compound treatment -0.107 -0.061614 -0.0912 -0.263 -0.1709 -0.2453 -0.056 -0.019555 -0.039 -0.2168 -0.8193 1537011 BSPBio_000610 CN(C)CCC(c1ccc(Br)cc1)c2ccccn2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O13 compound treatment -0.036 0.0093863 0.0139 -0.045 0.047104 0.0676 0.048 0.084445 0.1684 0.1443 0.7928 3616678 BSPBio_000611 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O14 compound treatment -0.25 -0.20461 -0.3027 0.0 0.092104 0.1322 0.0 0.036445 0.0727 -0.0565 -0.167 2551 BSPBio_000612 COc1cc(NC(C)CCCN)c2ncccc2c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O15 compound treatment -0.208 -0.16261 -0.2406 -0.05 0.042104 0.0604 -0.062 -0.025555 -0.051 -0.1334 -0.5269 3068926 BSPBio_000613 CCN(CC)CCOc1ccc(cc1)/C(=C(/Cl)\c2ccccc2)/c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O16 compound treatment -0.36 -0.31461 -0.4655 0.235 0.3271 0.4695 0.2 0.23645 0.4714 0.2745 0.3381 1072 BSPBio_000614 CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O17 compound treatment -0.318 -0.27261 -0.4033 0.0 0.092104 0.1322 0.143 0.17945 0.3578 0.05 0.0901 3616680 BSPBio_000615 CN1CCCN=C1/C=C/c2cccc(O)c2.OC(=O)c1c(O)cc2ccccc2c1Cc3c(C(=O)O)c(O)cc4ccccc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O18 compound treatment -0.545 -0.49961 -0.7392 -0.062 0.030104 0.0432 -0.071 -0.034555 -0.0689 -0.4416 -0.5938 3480329 BSPBio_000616 CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O19 compound treatment 0.233 0.27839 0.4119 0.074 0.1661 0.2384 -0.136 -0.099555 -0.1985 0.2609 0.5059 1041 BSPBio_000617 CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O20 compound treatment -0.095 -0.049614 -0.0734 -0.278 -0.1859 -0.2668 -0.059 -0.022555 -0.045 -0.2224 -0.7932 1362 BSPBio_000618 COc1c2occc2cc3ccc(=O)oc13 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O21 compound treatment 0.905 0.95039 1.4061 -0.118 -0.025896 -0.0372 0.0 0.036445 0.0727 0.8323 0.5909 3075213 BSPBio_000619 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O22 compound treatment 0.361 0.40639 0.6013 -0.062 0.030104 0.0432 0.471 0.50745 1.0118 0.9563 0.8119 3616730 BSPBio_000620 COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O23 mock treatment 0.0 0.045386 0.0672 0.1 0.1921 0.2758 0.158 0.19445 0.3877 0.4218 0.8779 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 O24 mock treatment 0.0 0.045386 0.0672 0.0 0.092104 0.1322 0.059 0.095445 0.1903 0.225 0.9325 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P01 mock treatment -0.229 -0.18361 -0.2717 0.621 0.7131 1.0236 0.313 0.34945 0.6968 0.8364 0.6598 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P02 mock treatment -0.231 -0.18561 -0.2746 0.176 0.2681 0.3849 0.063 0.099445 0.1983 0.1781 0.3474 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P03 compound treatment 0.842 0.88739 1.3129 0.538 0.6301 0.9045 0.0 0.036445 0.0727 1.3222 0.8284 922 BSPBio_000621 CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P04 compound treatment 0.125 0.17039 0.2521 0.118 0.2101 0.3016 0.067 0.10345 0.2063 0.4388 0.9884 3382 BSPBio_000622 Cc1c(CCO)sc[n+]1Cc2cnc(C)nc2N 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P05 compound treatment 0.724 0.76939 1.1383 0.722 0.8141 1.1686 -0.031 0.0054453 0.0109 1.3382 0.8203 2284 BSPBio_000623 C[C@H](Cc1ccccc1)N(C)CC#C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P06 compound treatment 0.136 0.18139 0.2684 0.188 0.2801 0.4021 0.077 0.11345 0.2262 0.5177 0.9699 3487152 BSPBio_000624 CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P07 compound treatment -0.696 -0.65061 -0.9626 -0.056 0.036104 0.0518 -0.059 -0.022555 -0.045 -0.5518 -0.5718 1020 BSPBio_000625 NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P08 compound treatment -0.387 -0.34161 -0.5054 -0.261 -0.1689 -0.2424 0.1 0.13645 0.2721 -0.2747 -0.4409 2041 BSPBio_000626 OC(=O)CNC(=O)C(CS)Cc1ccccc1 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P09 compound treatment -0.467 -0.42161 -0.6238 0.476 0.5681 0.8155 -0.111 -0.074555 -0.1487 0.0248 0.0239 196 BSPBio_000627 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P10 compound treatment -0.235 -0.18961 -0.2805 0.63 0.7221 1.0365 0.217 0.25345 0.5053 0.7282 0.6136 3211 BSPBio_000628 Cc1cc2nc3c(=O)[nH]c(=O)nc3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P11 compound treatment 0.464 0.50939 0.7537 0.0 0.092104 0.1322 0.059 0.095445 0.1903 0.6213 0.788 1931603 BSPBio_000629 Oc1ccc(cc1)C(=O)N/N=C/c2ccc(o2)[N+](=O)[O-] 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P12 compound treatment -0.061 -0.015614 -0.0231 -0.19 -0.097896 -0.1405 -0.304 -0.26755 -0.5335 -0.4025 -0.7289 3189582 BSPBio_000630 CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P13 compound treatment 0.88 0.92539 1.3692 1.148 1.2401 1.6624 0.774 0.81045 1.6159 2.6832 0.9966 804 BSPBio_000631 COc1c(C)c2COC(=O)c2c(O)c1C/C=C(\C)/CCC(=O)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P14 compound treatment 0.4 0.44539 0.659 -0.059 0.033104 0.0475 0.0 0.036445 0.0727 0.4498 0.6768 824 BSPBio_000632 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@@](O)(C(=O)OC)n4c5ccccc35 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P15 compound treatment 0.545 0.59039 0.8735 0.308 0.4001 0.5743 0.077 0.11345 0.2262 0.9665 0.9036 1001314 BSPBio_000633 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P16 compound treatment -0.077 -0.031614 -0.0468 0.059 0.1511 0.2169 -0.133 -0.096555 -0.1925 -0.0129 -0.044 3069528 BSPBio_000634 C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P17 compound treatment 123.24 123.29 3.5539 41.813 41.905 3.2504 46.0 46.036 4.5365 6.5476 0.9896 3474312 BSPBio_000635 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P18 compound treatment 0.261 0.30639 0.4533 0.136 0.2281 0.3274 0.067 0.10345 0.2063 0.5698 0.9561 3187609 BSPBio_000636 C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P19 compound treatment 0.5 0.54539 0.8069 0.778 0.8701 1.249 -0.172 -0.13555 -0.2703 1.0309 0.6821 3060137 BSPBio_000637 COc1ccccc1N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P20 compound treatment 0.033 0.078386 0.116 -0.25 -0.1579 -0.2267 -0.056 -0.019555 -0.039 -0.0864 -0.3355 3616767 BSPBio_000638 CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)C4C[C@]5(O[C@]6(O)[C@H]7[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]5[C@@]41O)[C@@]7(C)CC[C@@H]6OC(=O)[C@](C)(O)CC 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P21 compound treatment 0.0 0.045386 0.0672 0.053 0.1451 0.2083 0.19 0.22645 0.4515 0.4197 0.8365 3616746 BSPBio_000639 CC(O)C(=O)C.CC(Cc1ccccc1)NCCC(c2ccccc2)c3ccccc3 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P22 compound treatment 0.333 0.37839 0.5598 -0.364 -0.2719 -0.3903 -0.304 -0.26755 -0.5335 -0.2101 -0.2426 3616768 BSPBio_000640 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)N9C[C@@H](C)CC[C@H]19 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P23 mock treatment 0.226 0.27139 0.4015 -0.211 -0.1189 -0.1707 0.167 0.20345 0.4056 0.3675 0.6169 1153.0015 ManualSNR(1153.0015) PETLigandSMM 1153.0015.2454 P24 mock treatment -0.531 -0.48561 -0.7185 -0.095 -0.0028959 -0.0042 -0.2 -0.16355 -0.3261 -0.6055 -0.7674