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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A01 compound treatment 0.438 0.25972 0.2259 0.431 0.20463 0.175 0.044 -0.16681 -0.1471 0.1465 0.456 1585984 Maybridge4_003521 CC1=NN(C(=O)C2CC2)C(=O)C1Cc3ccc(F)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A02 compound treatment 0.211 0.032718 0.0285 -0.086 -0.31237 -0.2671 0.291 0.080193 0.0707 -0.097 -0.3491 1074928 Maybridge4_003522 S=c1cc(ss1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A03 compound treatment 3.101 2.9227 1.2826 2.31 2.0836 1.102 1.429 1.2182 0.8918 1.8916 0.9895 3178867 Maybridge4_003523 Fc1ccc(N(C(=O)c2ccco2)C3=NCCCC(=O)S3)c(F)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A04 compound treatment -1.807 -1.9853 -1.7266 -1.967 -2.1934 -1.8758 -1.955 -2.1658 -1.9096 -3.1824 -0.9991 3065053 Maybridge4_003524 CN(C)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A05 compound treatment 0.42 0.24172 0.2102 0.5 0.27363 0.234 1.38 1.1692 0.8727 0.7604 0.8196 1513145 Maybridge4_003525 CCCc1nc(SCC(=O)c2ccc(Cl)cc2)nc(OC(=O)N(CC)CC)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A06 compound treatment 0.278 0.099718 0.0867 0.873 0.64663 0.553 1.03 0.81919 0.712 0.7804 0.8617 1235942 Maybridge4_003526 CC(C)(C)NC(=O)Nc1ccc2ccccc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A07 compound treatment 1.75 1.5717 1.0083 1.663 1.4366 0.9345 1.033 0.82219 0.7136 1.5337 0.9901 1494176 Maybridge4_003527 Cc1cccc(NC(=S)Nc2ccccn2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A08 compound treatment -0.518 -0.69628 -0.6056 -0.403 -0.62937 -0.5383 -0.846 -1.0568 -0.9318 -1.1983 -0.9705 3065054 Maybridge4_003528 CNN1C(=O)c2cccc3cccc(C1=O)c23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A09 compound treatment 0.805 0.62672 0.5451 1.117 0.89063 0.7213 0.833 0.62219 0.5486 1.0478 0.9909 1077258 Maybridge4_003529 COc1ccc(cc1)C(CC(=O)c2ccccc2)CC(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A10 compound treatment 2.463 2.2847 1.1772 1.926 1.6996 1.0108 1.915 1.7042 1.0486 1.8686 0.9978 3065056 Maybridge4_003530 Brc1ccc(cc1)C(=O)CC(CC(=O)c2ccc(Br)cc2)c3cccnc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A11 compound treatment 0.54 0.36172 0.3146 0.412 0.18563 0.1588 -0.073 -0.28381 -0.2502 0.1288 0.2981 1076053 Maybridge4_003531 CN(C)CN1C(=O)c2ccccc2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A12 compound treatment 0.053 -0.12528 -0.109 0.116 -0.11037 -0.0944 -0.078 -0.28881 -0.2546 -0.2644 -0.9037 1711456 Maybridge4_003532 O=C1CSC(N1c2cccnc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A13 compound treatment 1.6 1.4217 0.9622 1.696 1.4696 0.9448 1.619 1.4082 0.9595 1.6549 1.0 3065058 Maybridge4_003533 Cc1c(C)c(NC(=O)/C=C/C(=O)O)c(C)c(C)c1NC(=O)/C=C/C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A14 compound treatment 0.329 0.15072 0.1311 0.073 -0.15337 -0.1312 0.723 0.51219 0.4516 0.2607 0.534 3065084 Maybridge4_003534 CCc1ccc(cc1)n2nn[nH]c2=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A15 compound treatment 2.011 1.8327 1.0786 1.407 1.1806 0.8457 1.275 1.0642 0.8294 1.5898 0.9924 1012391 Maybridge4_003535 Clc1cccc(NC(=S)Nc2cccc(Cl)c2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A16 compound treatment 2.468 2.2897 1.1782 2.181 1.9546 1.0736 2.337 2.1262 1.1504 1.9643 0.9992 3065085 Maybridge4_003536 Cc1oc2ccccc2c1CNC(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A17 compound treatment 1.735 1.5567 1.0039 0.859 0.63263 0.541 1.136 0.92519 0.7659 1.3342 0.9712 1164445 Maybridge4_003537 CCc1ccc(cc1)N2C(=O)CC(Sc3ccccc3N)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A18 compound treatment -0.192 -0.37028 -0.322 -0.882 -1.1084 -0.9479 -0.785 -0.99581 -0.878 -1.2401 -0.9313 3065086 Maybridge4_003538 C/C(=N\CCc1ccc(Cl)cc1)/c2ccccc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A19 compound treatment -0.337 -0.51528 -0.4481 0.035 -0.19137 -0.1637 0.299 0.088193 0.0778 -0.3083 -0.6379 1020973 Maybridge4_003539 CC1(NC(=O)NC1=O)C2CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A20 compound treatment 0.659 0.48072 0.4181 0.402 0.17563 0.1502 0.333 0.12219 0.1077 0.3903 0.8538 3065087 Maybridge4_003540 Cc1ccc(NC(=C2C(=O)c3ccccc3C2=O)C#N)c(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A21 compound treatment -0.939 -1.1173 -0.9717 -0.723 -0.94937 -0.8119 -1.233 -1.4438 -1.273 -1.7647 -0.9829 3065088 Maybridge4_003541 CC(=O)Nc1nnc(o1)c2c(C)onc2c3c(Cl)cccc3Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A22 compound treatment 2.659 2.4807 1.2131 2.713 2.4866 1.1792 1.606 1.3952 0.9551 1.9326 0.9948 3065089 Maybridge4_003542 Cc1cc(SCc2ccc(F)cc2)c(C)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A23 mock treatment 0.732 0.55372 0.4816 0.796 0.56963 0.4872 -0.041 -0.25181 -0.222 0.4311 0.5987 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 A24 mock treatment 1.978 1.7997 1.0703 0.143 -0.08337 -0.0713 0.966 0.75519 0.6658 0.9612 0.7613 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B01 compound treatment 0.377 0.19872 0.1728 0.36 0.13363 0.1143 0.538 0.32719 0.2885 0.3323 0.9356 1186435 Maybridge4_003543 CCc1ccc(O)c(c1)C2(O)C(=O)c3ccccc3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B02 compound treatment 0.101 -0.077282 -0.0672 0.49 0.26363 0.2255 0.319 0.10819 0.0954 0.1464 0.5768 1389708 Maybridge4_003544 CCOc1ccc(NC23SCC(=O)C3CCc4ccccc42)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B03 compound treatment 0.972 0.79372 0.6903 0.708 0.48163 0.4119 0.561 0.35019 0.3088 0.8146 0.946 1565816 Maybridge4_003545 CC(C)(C)c1ccc(cc1)C(=O)Oc2ccccc2CCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B04 compound treatment 0.858 0.67972 0.5912 0.433 0.20663 0.1767 1.178 0.96719 0.7858 0.897 0.8978 3178868 Maybridge4_003546 CCSC(=S)c1c(C)nn(c1O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B05 compound treatment 0.75 0.57172 0.4972 0.456 0.22963 0.1964 0.025 -0.18581 -0.1638 0.3059 0.547 1315983 Maybridge4_003547 Clc1ccc(NC(C#N)c2ccccc2)c(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B06 compound treatment 1.06 0.88172 0.7454 3.277 3.0506 1.2649 3.75 3.5392 1.3695 1.9514 0.9719 1049908 Maybridge4_003548 Fc1ccc(cc1)C(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B07 compound treatment 1.51 1.3317 0.932 3.198 2.9716 1.2542 2.852 2.6412 1.247 1.9822 0.9915 3178869 Maybridge4_003549 NC(=S)Nc1ccccc1OC(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B08 compound treatment 1.203 1.0247 0.8124 0.867 0.64063 0.5479 1.593 1.3822 0.9507 1.3342 0.9773 3178870 Maybridge4_003550 COc1ccc(cc1)C(=O)NCc2c(C)onc2c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B09 compound treatment 2.0 1.8217 1.0759 1.331 1.1046 0.8159 1.173 0.96219 0.7835 1.5445 0.9894 3065091 Maybridge4_003551 CC1CN(CC(C)O1)c2ccccc2OC(=O)Nc3ccc(OC(F)(F)F)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B10 compound treatment 0.072 -0.10628 -0.0924 0.921 0.69463 0.5941 -0.017 -0.22781 -0.2009 0.1737 0.274 3178871 Maybridge4_003552 Clc1ccc2nc(NC(=O)C3CN(C3)C(c4ccccc4)c5ccccc5)sc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B11 compound treatment 3.551 3.3727 1.3408 4.539 4.3126 1.3991 3.0 2.7892 1.2706 2.3154 0.9992 3178872 Maybridge4_003553 COc1ccc2cc(ccc2c1)C(C)C(=O)Nc3ccc(OC(F)(F)F)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B12 compound treatment -0.756 -0.93428 -0.8126 -0.606 -0.83237 -0.7119 -0.679 -0.88981 -0.7845 -1.3331 -0.9985 3065092 Maybridge4_003554 CCc1ccnc(NC(=O)CC2(CC(=O)O)CCCCC2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B13 compound treatment 0.107 -0.071282 -0.062 0.16 -0.06637 -0.0568 0.071 -0.13981 -0.1233 -0.1397 -0.9366 1734850 Maybridge4_003555 COc1cc2N3C(=O)c4ccccc4C3(O)OC(=O)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B14 compound treatment 1.333 1.1547 0.8666 1.721 1.4946 0.9525 1.436 1.2252 0.8945 1.5667 0.9992 3065093 Maybridge4_003556 Cc1nn(nc1CNC(=O)c2cc(F)cc3COCOc23)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B15 compound treatment 3.433 3.2547 1.3265 3.04 2.8136 1.2315 2.489 2.2782 1.1816 2.1591 0.9988 3178873 Maybridge4_003557 NNC(=S)NCc1ccc(F)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B16 compound treatment -0.427 -0.60528 -0.5264 -0.527 -0.75337 -0.6443 -0.232 -0.44281 -0.3904 -0.9013 -0.9807 3178874 Maybridge4_003558 Cc1nn(C)c2sc(cc12)C(=O)N(Cc3ccccn3)Cc4ccccn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B17 compound treatment 1.821 1.6427 1.0286 2.063 1.8366 1.0457 1.273 1.0622 0.8285 1.676 0.9948 3065094 Maybridge4_003559 CN/1N=C(CS\C1=N\c2ccccc2)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B18 compound treatment 0.882 0.70372 0.612 3.134 2.9076 1.2452 0.31 0.099193 0.0875 1.1228 0.8076 3178875 Maybridge4_003560 O=C(Nc1ccc(cc1)N2CCOCC2)c3cnc4ccccc4n3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B19 compound treatment 2.759 2.5807 1.2301 3.154 2.9276 1.248 2.774 2.5632 1.2339 2.1431 1.0 1661129 Maybridge4_003561 Cc1ccc(CNC(=S)NCCO)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B20 compound treatment -0.415 -0.59328 -0.516 -0.476 -0.70237 -0.6007 -0.654 -0.86481 -0.7625 -1.0849 -0.9869 3178876 Maybridge4_003562 CN1CCN(CC1)c2ccc(CNC(=O)c3ccc4OCCOc4c3)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B21 compound treatment 0.617 0.43872 0.3816 0.734 0.50763 0.4341 0.464 0.25319 0.2232 0.5998 0.9681 1246483 Maybridge4_003563 COc1ccc(cc1)C2C3CCc4ccccc4C3=NN2CCOC(=O)C5CC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B22 compound treatment 0.856 0.67772 0.5894 3.277 3.0506 1.2649 3.171 2.9602 1.2959 1.8188 0.955 1407515 Maybridge4_003564 CCOC(=O)C1CCN(CC1)C(=O)CN2C(=O)c3ccccc3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B23 mock treatment -0.203 -0.38128 -0.3316 -0.021 -0.24737 -0.2116 -0.097 -0.30781 -0.2714 -0.4703 -0.9841 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 B24 mock treatment -0.539 -0.71728 -0.6238 -0.459 -0.68537 -0.5861 -0.328 -0.53881 -0.4751 -0.9729 -0.9937 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C01 compound treatment -0.674 -0.85228 -0.7412 -0.715 -0.94137 -0.8051 -0.819 -1.0298 -0.908 -1.417 -0.9965 3178877 Maybridge4_003565 CCCc1cc(O)nc(NC(=N)Nc2cccc(c2)C(F)(F)F)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C02 compound treatment -0.627 -0.80528 -0.7004 -1.259 -1.4854 -1.2703 -1.23 -1.4408 -1.2703 -1.8712 -0.9704 3065097 Maybridge4_003566 O=C1N(Nc2ccc(cc2)N3CCOCC3)C(=O)c4ccccc14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C03 compound treatment 0.818 0.63972 0.5564 0.727 0.50063 0.4281 1.881 1.6702 1.0392 1.1684 0.9317 3065098 Maybridge4_003567 CCCc1nc(SCC2CC2)nc(O)c1CC=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C04 compound treatment 1.786 1.6077 1.0187 2.548 2.3216 1.1495 3.887 3.6762 1.3847 2.0513 0.9919 3178878 Maybridge4_003568 Oc1c(Cl)cc(Cl)cc1/C=N/c2ccnn2c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C05 compound treatment 0.5 0.32172 0.2798 1.055 0.82863 0.6905 0.98 0.76919 0.6782 0.9517 0.9447 3178879 Maybridge4_003569 FC(F)(F)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C06 compound treatment -0.07 -0.24828 -0.2159 -0.43 -0.65637 -0.5613 -0.127 -0.33781 -0.2978 -0.6207 -0.9249 1525321 Maybridge4_003570 CCc1ccc(NC(=S)Nc2ccccc2C(C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C07 compound treatment 0.372 0.19372 0.1685 -0.185 -0.41137 -0.3518 0.658 0.44719 0.3943 0.1218 0.2196 1218939 Maybridge4_003571 NNC(=S)NC1CCCCCCCCCCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C08 compound treatment 1.246 1.0677 0.8309 0.141 -0.08537 -0.073 0.438 0.22719 0.2003 0.5532 0.6449 3065100 Maybridge4_003572 C(N1C2CCCCCN2c3ccccc13)c4ccncc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C09 compound treatment 0.858 0.67972 0.5912 0.969 0.74263 0.6351 0.539 0.32819 0.2894 0.8751 0.9567 3178880 Maybridge4_003573 O=C(CC(CC(=O)c1ccccc1)c2cccc3ccccc23)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C10 compound treatment 0.259 0.080718 0.0702 0.03 -0.19637 -0.1679 0.048 -0.16281 -0.1435 -0.1393 -0.6009 3178881 Maybridge4_003574 Cn1cccc1C(=S)NC(=O)Nc2ccccc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C11 compound treatment 0.703 0.52472 0.4564 0.488 0.26163 0.2238 0.298 0.087193 0.0769 0.437 0.8502 3065101 Maybridge4_003575 CC1CC(CC(C)(C)C1)NC(=S)N(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C12 compound treatment -0.344 -0.52228 -0.4542 -0.28 -0.50637 -0.4331 0.0 -0.21081 -0.1859 -0.6196 -0.9466 3065130 Maybridge4_003576 Clc1ccc(cc1)N2C(SCC2=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C13 compound treatment -0.778 -0.95628 -0.8317 0.88 0.65363 0.559 0.474 0.26319 0.2321 -0.0235 -0.0228 1084590 Maybridge4_003577 FC(F)(F)c1cccc(c1)n2c(=O)c3ccccc3[nH]c2=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C14 compound treatment -0.239 -0.41728 -0.3629 -0.52 -0.74637 -0.6383 -1.017 -1.2278 -1.0825 -1.2031 -0.9197 3065131 Maybridge4_003578 COc1ccc(Nc2cc(ccc2Cl)C(F)(F)F)c(c1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C15 compound treatment 2.385 2.2067 1.1619 1.321 1.0946 0.8118 1.903 1.6922 1.0453 1.743 0.9897 1657408 Maybridge4_003579 CCOc1ccc(cc1)n2c(=O)c3cc4c(=O)n(c5ccc(OCC)cc5)c(=O)c4cc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C16 compound treatment 0.548 0.36972 0.3215 0.452 0.22563 0.193 0.632 0.42119 0.3714 0.5115 0.9691 3065132 Maybridge4_003580 C/C(=N\CCc1c[nH]c2ccccc12)/c3ccccc3O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C17 compound treatment 0.127 -0.051282 -0.0446 0.118 -0.10837 -0.0927 -0.158 -0.36881 -0.3252 -0.267 -0.7829 3065134 Maybridge4_003581 CCc1ccc(NC2=NCCS2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C18 compound treatment 0.163 -0.015282 -0.0133 1.226 0.99963 0.7716 0.043 -0.16781 -0.148 0.3524 0.4485 3065135 Maybridge4_003582 Clc1ccc(CCn2nn[nH]c2=S)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C19 compound treatment 0.574 0.39572 0.3442 0.657 0.43063 0.3683 0.91 0.69919 0.6165 0.7672 0.9635 1919115 Maybridge4_003583 COc1ccc(CC/N=C/c2ccccc2O)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C20 compound treatment 0.155 -0.023282 -0.0202 -0.129 -0.35537 -0.3039 -0.185 -0.39581 -0.349 -0.3886 -0.839 3065136 Maybridge4_003584 O=C1C(=C(Nc2cccnc2)C#N)C(=O)c3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C21 compound treatment -0.738 -0.91628 -0.7969 -0.528 -0.75437 -0.6452 -0.566 -0.77681 -0.6849 -1.228 -0.9959 1317332 Maybridge4_003585 CC(C)c1cccc(C(C)C)c1NC(=S)Nc2cccc(C)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C22 compound treatment 1.284 1.1057 0.8468 0.424 0.19763 0.169 0.525 0.31419 0.277 0.7464 0.8231 3065137 Maybridge4_003586 Clc1ccc(s1)C(=O)CC2OC(=O)c3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C23 mock treatment -0.784 -0.96228 -0.8369 -0.637 -0.86337 -0.7384 -0.07 -0.28081 -0.2476 -1.0524 -0.9206 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 C24 mock treatment 0.489 0.31072 0.2702 0.382 0.15563 0.1331 0.839 0.62819 0.5539 0.5526 0.8765 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D01 compound treatment -0.322 -0.50028 -0.4351 0.117 -0.10937 -0.0935 -0.031 -0.24181 -0.2132 -0.4283 -0.8679 1200638 Maybridge4_003587 Cc1ccc(cc1)N2C(C(=O)c3ccc(C)cc3O)c4ccccc4C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D02 compound treatment 0.382 0.20372 0.1772 0.652 0.42563 0.364 0.445 0.23419 0.2065 0.4317 0.9499 1391574 Maybridge4_003588 COc1ccc(Cc2nnc(N)o2)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D03 compound treatment 2.765 2.5867 1.2311 0.979 0.75263 0.6437 1.973 1.7622 1.0641 1.6968 0.9696 1057870 Maybridge4_003589 O=C1CC(=O)N(Cc2ccccc2)C(=O)N1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D04 compound treatment 0.084 -0.094282 -0.082 -1.165 -1.3914 -1.1899 -0.628 -0.83881 -0.7396 -1.1613 -0.8275 1006014 Maybridge4_003590 OC(=O)c1cc(O)nc(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D05 compound treatment -0.156 -0.33428 -0.2907 0.122 -0.10437 -0.0893 -0.339 -0.54981 -0.4848 -0.4993 -0.8724 3178961 Maybridge4_003591 Cc1ccc(F)cc1N2C(=O)COCC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D06 compound treatment 2.04 1.8617 1.0857 2.808 2.5816 1.1953 3.574 3.3632 1.3489 2.0957 0.996 3065138 Maybridge4_003592 N[C@@H](CC1CCCCC1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D07 compound treatment 3.296 3.1177 1.3091 1.929 1.7026 1.0116 2.338 2.1272 1.1507 2.0042 0.9945 3178962 Maybridge4_003593 OCC1(CO)CSC(=N1)Nc2ccc(F)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D08 compound treatment -1.112 -1.2903 -1.1222 -1.73 -1.9564 -1.6731 -0.733 -0.94381 -0.8321 -2.0943 -0.9608 3065139 Maybridge4_003594 Cc1onc(c1CNC(=O)C2CCC2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D09 compound treatment -0.948 -1.1263 -0.9795 -1.247 -1.4734 -1.2601 -1.23 -1.4408 -1.2703 -2.0265 -0.9934 3178963 Maybridge4_003595 FC(F)(F)Oc1ccc(NC(=O)Oc2ccccc2N3CCOCC3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D10 compound treatment -0.871 -1.0493 -0.9126 -0.954 -1.1804 -1.0095 -0.994 -1.2048 -1.0623 -1.723 -0.9981 3178964 Maybridge4_003596 O=C(NCc1cc2ccccc2s1)C3CN(C3)C(c4ccccc4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D11 compound treatment -0.63 -0.80828 -0.703 -1.097 -1.3234 -1.1318 -0.922 -1.1328 -0.9988 -1.6359 -0.9825 1719612 Maybridge4_003597 O=C1CC2(CCCc3ccccc32)C(=O)N1CN4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D12 compound treatment -0.031 -0.20928 -0.182 1.331 1.1046 0.8159 1.019 0.80819 0.7061 0.7736 0.707 3178965 Maybridge4_003598 Fc1cc(NC(=O)Nc2ccc(cc2)c3nc4ccccc4s3)c5OCOCc5c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D13 compound treatment -0.552 -0.73028 -0.6351 -0.556 -0.78237 -0.6691 -0.667 -0.87781 -0.7739 -1.1998 -0.9964 3065140 Maybridge4_003599 CCCC(/N=C/c1cc(Cl)ccc1O)/N=C/c2cc(Cl)ccc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D14 compound treatment -0.006 -0.18428 -0.1603 -0.308 -0.53437 -0.457 -0.429 -0.63981 -0.5641 -0.6821 -0.9174 3178966 Maybridge4_003600 CC(C)c1ccc(NC(=O)c2cc(F)cc3COCOc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D15 compound treatment 1.846 1.6677 1.0355 1.016 0.78963 0.6702 0.399 0.18819 0.1659 1.0806 0.8682 3065142 Maybridge4_003601 Fc1ccc(Cn2nn[nH]c2=S)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D16 compound treatment -0.497 -0.67528 -0.5873 -0.948 -1.1744 -1.0043 -0.112 -0.32281 -0.2846 -1.0833 -0.9044 3178967 Maybridge4_003602 Cc1cc(CNC(=O)c2cc(C)n(C)n2)c(o1)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D17 compound treatment -0.479 -0.65728 -0.5716 -0.297 -0.52337 -0.4476 0.618 0.40719 0.359 -0.3812 -0.4706 1581411 Maybridge4_003603 COc1ccc(NC(=S)N2CCCC(=N2)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D18 compound treatment 0.034 -0.14428 -0.1255 0.411 0.18463 0.1579 0.419 0.20819 0.1836 0.1247 0.4572 3065143 Maybridge4_003604 COc1ccc(CC(=O)Nc2ccc(cc2)N3CCOCC3)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D19 compound treatment 1.798 1.6197 1.0222 2.19 1.9636 1.0757 2.054 1.8432 1.085 1.8376 0.9997 3178968 Maybridge4_003605 CN(C)C(=S)NCCC1=CCCCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D20 compound treatment 0.416 0.23772 0.2067 0.267 0.04063 0.0347 0.486 0.27519 0.2426 0.2795 0.8717 3065144 Maybridge4_003606 CN1CCN(CC1)c2ccc(CNS(=O)(=O)c3ccc4OCCc4c3)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D21 compound treatment 0.316 0.13772 0.1198 0.233 0.00663 0.0057 0.264 0.053193 0.0469 0.0995 0.7728 3178969 Maybridge4_003607 CSc1ccc(cc1)C2C3CCCc4ccccc4C3=NN2CCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D22 compound treatment -0.046 -0.22428 -0.1951 0.155 -0.07137 -0.061 0.268 0.057193 0.0504 -0.1187 -0.5641 1607790 Maybridge4_003608 Fc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D23 mock treatment 0.244 0.065718 0.0572 0.103 -0.12337 -0.1055 -0.032 -0.24281 -0.2141 -0.1515 -0.6174 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 D24 mock treatment 1.061 0.88272 0.7459 0.99 0.76363 0.6531 0.85 0.63919 0.5636 1.1331 0.9936 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E01 compound treatment 0.0 -0.17828 -0.1551 -0.086 -0.31237 -0.2671 0.279 0.068193 0.0601 -0.209 -0.6643 1514931 Maybridge4_003609 CC(C)(C)C(=O)Nc1nc(NC(=O)C(C)(C)C)nc(n1)c2ccccc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E02 compound treatment 0.375 0.19672 0.1711 0.929 0.70263 0.6009 0.759 0.54819 0.4833 0.7248 0.9175 3178970 Maybridge4_003610 CC1CC(CC(C)(C)C1)NC(=S)Nc2cc(C)ccc2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E03 compound treatment 2.134 1.9557 1.108 1.461 1.2346 0.8658 1.044 0.83319 0.7194 1.5549 0.9844 3065145 Maybridge4_003611 Cc1cccc(C)c1NC(=S)N2CCCC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E04 compound treatment -1.622 -1.8003 -1.5657 -1.852 -2.0784 -1.7775 -1.83 -2.0408 -1.7993 -2.969 -0.9981 3178971 Maybridge4_003612 Oc1ccccc1/C=N/c2ccccc2C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E05 compound treatment 0.439 0.26072 0.2267 0.342 0.11563 0.0989 0.25 0.039193 0.0346 0.208 0.8326 3178972 Maybridge4_003613 Oc1nc(S)nc(c1Cc2ccc(Cl)c(Cl)c2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E06 compound treatment 0.028 -0.15028 -0.1307 -0.439 -0.66537 -0.569 -0.274 -0.48481 -0.4274 -0.6508 -0.8994 3065146 Maybridge4_003614 CCOc1ccc(NC(=S)NC(c2ccccc2)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E07 compound treatment -0.242 -0.42028 -0.3655 -0.139 -0.36537 -0.3125 0.615 0.40419 0.3564 -0.1857 -0.3102 3178973 Maybridge4_003615 Cc1cccc(C)c1NC2=NCCS2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E08 compound treatment 1.732 1.5537 1.003 1.518 1.2916 0.8862 1.521 1.3102 0.9257 1.6252 0.9987 3065190 Maybridge4_003616 COc1cc(CN2C3CCCCCN3c4ccccc24)cc(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E09 compound treatment -0.495 -0.67328 -0.5856 -0.698 -0.92437 -0.7905 -0.963 -1.1738 -1.0349 -1.392 -0.9749 1023038 Maybridge4_003617 CN(C)C(=S)Nc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E10 compound treatment 1.56 1.3817 0.949 2.386 2.1596 1.1179 2.081 1.8702 1.0917 1.8236 0.9975 3065191 Maybridge4_003618 S=c1[nH]nnn1C2CC3CC2C4C=CCC34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E11 compound treatment 0.975 0.79672 0.6929 0.107 -0.11937 -0.1021 -0.34 -0.55081 -0.4856 0.0607 0.0713 3065192 Maybridge4_003619 C(=N/c1ccccc1)\c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E12 compound treatment 0.084 -0.094282 -0.082 -0.041 -0.26737 -0.2287 -0.086 -0.29681 -0.2617 -0.3304 -0.9255 3065193 Maybridge4_003620 CC(C)(C)c1ccc(/N=C/c2ccccc2O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E13 compound treatment 0.781 0.60272 0.5242 0.635 0.40863 0.3495 0.743 0.53219 0.4692 0.7753 0.987 1597004 Maybridge4_003621 CN(C)C(=S)Nc1ccc(cc1)S(=O)(=O)N2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E14 compound treatment -0.726 -0.90428 -0.7865 -0.678 -0.90437 -0.7734 -0.086 -0.29681 -0.2617 -1.0517 -0.9277 3065194 Maybridge4_003622 CCCNC(=O)OCN1C(=O)c2ccc(N)cc2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E15 compound treatment 2.172 1.9937 1.1166 3.989 3.7626 1.348 1.489 1.2782 0.9142 1.9508 0.9878 3065195 Maybridge4_003623 Cc1cccc(NC2=NCCCS2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E16 compound treatment 0.101 -0.077282 -0.0672 0.049 -0.17737 -0.1517 0.01 -0.20081 -0.177 -0.2286 -0.9422 3178974 Maybridge4_003624 O=C1CSC(N1)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E17 compound treatment -1.077 -1.2553 -1.0917 -0.962 -1.1884 -1.0163 -0.459 -0.66981 -0.5906 -1.558 -0.9712 3065196 Maybridge4_003625 COc1cc(NC(=S)N(C)C)c(OC)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E18 compound treatment 0.009 -0.16928 -0.1472 0.23 0.00363 0.0031 0.566 0.35519 0.3132 0.0976 0.282 1132507 Maybridge4_003626 NNC(=S)NCCc1ccc(Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E19 compound treatment 0.314 0.13572 0.118 0.333 0.10663 0.0912 0.269 0.058193 0.0513 0.1504 0.9536 3178975 Maybridge4_003627 Oc1ccc2ccccc2c1/C=N/Cc3cccnc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E20 compound treatment 0.148 -0.030282 -0.0263 -0.083 -0.30937 -0.2646 0.885 0.67419 0.5944 0.1752 0.2691 1203485 Maybridge4_003628 CC(CC(=O)O)CC(=O)Nc1ccc(C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E21 compound treatment 1.486 1.3077 0.9237 1.91 1.6836 1.0065 1.2 0.98919 0.796 1.574 0.9955 3178976 Maybridge4_003629 CSc1cccc(NC(=S)NN(C)C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E22 compound treatment 2.286 2.1077 1.1415 3.088 2.8616 1.2386 1.822 1.6112 1.0224 1.9645 0.997 1385701 Maybridge4_003630 CC(C)(CC(=O)O)CC(=O)Nc1ccc(Cl)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E23 mock treatment 0.135 -0.043282 -0.0376 0.574 0.34763 0.2973 0.013 -0.19781 -0.1744 0.0492 0.142 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 E24 mock treatment 2.925 2.7467 1.2566 2.591 2.3646 1.1575 1.907 1.6962 1.0464 1.9979 0.9972 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F01 compound treatment 0.543 0.36472 0.3172 0.474 0.24763 0.2118 0.727 0.51619 0.4551 0.5682 0.9568 1225773 Maybridge4_003631 Cc1cc(C)c(O)c(c1)C2(O)C(=O)c3ccccc3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F02 compound treatment 0.446 0.26772 0.2328 0.366 0.13963 0.1194 0.362 0.15119 0.1333 0.2803 0.9546 1310128 Maybridge4_003632 OCCn1nc(O)ccc1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F03 compound treatment 0.543 0.36472 0.3172 0.68 0.45363 0.388 0.6 0.38919 0.3431 0.6052 0.9965 1400202 Maybridge4_003633 O=c1n(Cc2cccnc2)c(=S)[nH]c3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F04 compound treatment -0.556 -0.73428 -0.6386 -0.972 -1.1984 -1.0249 -0.739 -0.94981 -0.8374 -1.4439 -0.9826 1055139 Maybridge4_003634 C(CC1CCNCC1)CC2CCNCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F05 compound treatment 7.036 6.8577 1.5888 8.468 8.2416 1.6066 7.393 7.1822 1.6186 2.7794 1.0 1205535 Maybridge4_003635 CN1N=C2C(CCc3ccccc23)C1c4ccc(F)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F06 compound treatment 0.445 0.26672 0.232 3.603 3.3766 1.3058 1.28 1.0692 0.8315 1.3679 0.8739 1475761 Maybridge4_003636 OC(=O)C1CCN(CC1)C(=O)OCC2c3ccccc3-c4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F07 compound treatment 3.305 3.1267 1.3103 2.8 2.5736 1.1939 1.463 1.2522 0.9046 1.9681 0.9889 3065197 Maybridge4_003637 COc1ccccc1NC2=NC(CO)(CO)CS2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F08 compound treatment -2.389 -2.5673 -2.2328 -2.624 -2.8504 -2.4377 -2.893 -3.1038 -2.7366 -4.2765 -0.9965 3178977 Maybridge4_003638 Cc1onc(c1CNS(=O)(=O)c2cccc(Cl)c2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F09 compound treatment -0.577 -0.75528 -0.6569 -0.837 -1.0634 -0.9094 0.12 -0.090807 -0.0801 -0.9505 -0.8451 1679129 Maybridge4_003639 OCCn1c(=O)[nH]c2ccsc2c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F10 compound treatment 1.344 1.1657 0.8709 2.193 1.9666 1.0764 2.657 2.4462 1.2133 1.8248 0.9912 3178978 Maybridge4_003640 O=C(Nc1ccc(cc1)n2cncn2)c3ccccc3N4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F11 compound treatment 3.151 2.9727 1.2896 3.53 3.3036 1.2971 2.023 1.8122 1.0771 2.1153 0.9965 1432542 Maybridge4_003641 OC1(NC(=O)Cc2ccccc2Cl)C(=O)c3ccccc3C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F12 compound treatment 2.898 2.7197 1.2524 2.877 2.6506 1.2065 2.732 2.5212 1.2266 2.1278 0.9999 3178979 Maybridge4_003642 CSc1c(c(N)nn1C(=O)C2CCC2)c3ccccn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F13 compound treatment -0.287 -0.46528 -0.4047 -0.528 -0.75437 -0.6452 -0.955 -1.1658 -1.0279 -1.1996 -0.9377 1512720 Maybridge4_003643 CN1OC(COC(=O)c2cc(Cl)cc(Cl)c2)CC31C4CC5CC(C4)CC3C5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F14 compound treatment 3.816 3.6377 1.3705 3.865 3.6386 1.3351 3.633 3.4222 1.356 2.345 0.9999 3065199 Maybridge4_003644 NC(=O)c1ccc(NC(=O)c2cccc3OCCCOc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F15 compound treatment 1.209 1.0307 0.815 1.111 0.88463 0.7184 0.556 0.34519 0.3044 1.061 0.9404 3065200 Maybridge4_003645 Cc1ccc2nc(oc2c1)c3ccc(cc3)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F16 compound treatment 0.302 0.12372 0.1076 0.806 0.57963 0.4957 0.961 0.75019 0.6614 0.7302 0.876 3178980 Maybridge4_003646 Cc1cc(nn1C)C(=O)NCC2COc3ccccc3O2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F17 compound treatment 1.75 1.5717 1.0083 2.425 2.1986 1.1257 2.244 2.0332 1.1301 1.8846 0.9987 3065201 Maybridge4_003647 Cc1ccc(NC(=S)N2CCCC(=N2)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F18 compound treatment 0.217 0.038718 0.0337 -0.69 -0.91637 -0.7837 -0.63 -0.84081 -0.7413 -0.861 -0.7978 3178981 Maybridge4_003648 COc1ccc(CC(=O)Nc2ccc(cc2)c3cnco3)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F19 compound treatment -0.209 -0.38728 -0.3368 0.0 -0.22637 -0.1936 0.323 0.11219 0.0989 -0.2491 -0.6214 1597585 Maybridge4_003649 COc1ccc(CNC(=S)NCCO)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F20 compound treatment 0.53 0.35172 0.3059 0.711 0.48463 0.4145 1.839 1.6282 1.0273 1.009 0.878 3065202 Maybridge4_003650 CN1CCN(CC1)c2ccc(CNS(=O)(=O)c3sc(C)nc3C)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F21 compound treatment 0.687 0.50872 0.4424 0.614 0.38763 0.3315 -0.208 -0.41881 -0.3693 0.2336 0.3514 2107603 Maybridge4_003651 O=C1/C(=C/c2ccccc2)/CCCc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F22 compound treatment 1.5 1.3217 0.9286 1.29 1.0636 0.799 1.912 1.7012 1.0478 1.6023 0.994 3179070 Maybridge4_003652 O=C1NCCCCC1NS(=O)(=O)c2cccc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F23 mock treatment -0.268 -0.44628 -0.3881 1.012 0.78563 0.668 0.462 0.25119 0.2215 0.2895 0.3602 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 F24 mock treatment 1.076 0.89772 0.7533 1.796 1.5696 0.9747 1.57 1.3592 0.9429 1.5421 0.994 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G01 compound treatment 0.131 -0.047282 -0.0411 1.033 0.80663 0.6791 -0.097 -0.30781 -0.2714 0.2116 0.289 3065203 Maybridge4_003653 CC(C)(C)C(=O)Nc1nc(NC(=O)C(C)(C)C)nc(n1)c2ccccc2C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G02 compound treatment 0.376 0.19772 0.172 0.592 0.36563 0.3127 0.6 0.38919 0.3431 0.4779 0.9654 3179071 Maybridge4_003654 Fc1cccc(NC(=S)NCc2ccc3OCOc3c2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G03 compound treatment 3.263 3.0847 1.3048 2.738 2.5116 1.1835 3.317 3.1062 1.3161 2.1965 0.9989 1323302 Maybridge4_003655 CCCc1nc(nc(OC(=O)N(C)C)c1Cc2c(F)cccc2Cl)c3ccccn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G04 compound treatment 1.942 1.7637 1.0611 1.775 1.5486 0.9686 2.959 2.7482 1.2642 1.9017 0.9937 3065204 Maybridge4_003656 COC(=C(C#N)C#N)c1c(C)onc1c2ccccc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G05 compound treatment 0.23 0.051718 0.045 0.312 0.08563 0.0732 0.385 0.17419 0.1536 0.1569 0.8916 3065205 Maybridge4_003657 CC(C)(C)C(=O)Cn1nnc(n1)c2cccc(c2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G06 compound treatment -0.194 -0.37228 -0.3238 -0.463 -0.68937 -0.5896 -0.452 -0.66281 -0.5844 -0.8647 -0.9705 3179072 Maybridge4_003658 COC(=O)c1cc(NC(=O)/C=C/C(=O)O)ccc1N2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G07 compound treatment 0.775 0.59672 0.519 0.792 0.56563 0.4837 0.787 0.57619 0.508 0.8722 0.9996 3065206 Maybridge4_003659 Sc1nnc(Nc2ccccc2)s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G08 compound treatment -0.391 -0.56928 -0.4951 -0.948 -1.1744 -1.0043 -0.517 -0.72781 -0.6417 -1.2362 -0.9579 3065300 Maybridge4_003660 CC1(C)NN(C(=O)N1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G09 compound treatment 3.867 3.6887 1.3759 5.115 4.8886 1.4437 3.821 3.6102 1.3775 2.4232 0.9997 1076488 Maybridge4_003661 CCOc1ccc(cc1)N2CSC(=S)N(C2)c3ccc(OCC)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G10 compound treatment -0.82 -0.99828 -0.8682 0.012 -0.21437 -0.1833 -0.761 -0.97181 -0.8568 -1.1018 -0.8932 3065240 Maybridge4_003662 CC(C)N(Cc1ccccc1)C(=S)Nc2ccc(cc2)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G11 compound treatment 0.138 -0.040282 -0.035 0.517 0.29063 0.2486 -0.326 -0.53681 -0.4733 -0.15 -0.28 3065241 Maybridge4_003663 OCCNC(=S)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G12 compound treatment -0.123 -0.30128 -0.262 -0.2 -0.42637 -0.3646 -0.2 -0.41081 -0.3622 -0.5709 -0.9896 3065242 Maybridge4_003664 CC(C)(C)C(=O)Nc1ccc(cc1)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G13 compound treatment -2.027 -2.2053 -1.918 -1.706 -1.9324 -1.6526 -1.756 -1.9668 -1.7341 -3.0626 -0.998 3065243 Maybridge4_003665 Cc1ccc2[nH]c(=S)n(C3CC4CC3C=C4)c(=O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G14 compound treatment 0.856 0.67772 0.5894 0.676 0.44963 0.3845 1.478 1.2672 0.9102 1.0878 0.9455 3065244 Maybridge4_003666 CC1(C)CC(=O)C=C(C1)NC(=O)Nc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G15 compound treatment 1.938 1.7597 1.0601 1.933 1.7066 1.0126 1.649 1.4382 0.9693 1.7563 0.9993 3482133 Maybridge4_003667 CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G16 compound treatment 0.623 0.44472 0.3868 0.776 0.54963 0.4701 0.645 0.43419 0.3828 0.7157 0.9953 3065245 Maybridge4_003668 Cc1ccc(cc1Cl)N2C(=O)N(C(=N)C2=S)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G17 compound treatment 1.274 1.0957 0.8427 0.556 0.32963 0.2819 1.297 1.0862 0.8388 1.1335 0.9277 3179073 Maybridge4_003669 Cc1c(C)c(C)c(CSc2cccc(NC(=O)/C=C/C(=O)O)c2)c(C)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G18 compound treatment 0.352 0.17372 0.1511 1.208 0.98163 0.7636 1.095 0.88419 0.7456 0.9586 0.8893 3065246 Maybridge4_003670 CC1=CCC2C(C1)C(=O)N(C2=O)c3ccc(cc3)C4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G19 compound treatment 0.377 0.19872 0.1728 -0.031 -0.25737 -0.2201 0.06 -0.15081 -0.133 -0.1041 -0.3359 3179074 Maybridge4_003671 CN(CC(=O)O)C(=S)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G20 compound treatment 0.012 -0.16628 -0.1446 -0.149 -0.37537 -0.321 -0.212 -0.42281 -0.3728 -0.4841 -0.944 3179075 Maybridge4_003672 CSc1ccc(/C=N/n2c(=O)oc3ccccc3c2=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G21 compound treatment -0.32 -0.49828 -0.4334 -0.297 -0.52337 -0.4476 -0.696 -0.90681 -0.7995 -0.9702 -0.9572 3065247 Maybridge4_003673 CN(C)NC(=S)Nc1ccc(C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G22 compound treatment 0.532 0.35372 0.3076 1.591 1.3646 0.9112 1.222 1.0112 0.806 1.169 0.9316 1356260 Maybridge4_003674 N#Cc1ccc(cc1)C(N2CCSCC2)N3CCSCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G23 mock treatment 0.535 0.35672 0.3102 0.703 0.47663 0.4076 0.033 -0.17781 -0.1568 0.3239 0.6047 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 G24 mock treatment -0.261 -0.43928 -0.382 0.683 0.45663 0.3905 0.423 0.21219 0.1871 0.1129 0.1955 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H01 compound treatment 0.217 0.038718 0.0337 0.463 0.23663 0.2024 0.472 0.26119 0.2303 0.2692 0.873 3065248 Maybridge4_003675 Clc1cccc(Cl)c1CSCc2cc3ccccc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H02 compound treatment 0.785 0.60672 0.5277 0.657 0.43063 0.3683 0.446 0.23519 0.2074 0.637 0.9422 1495324 Maybridge4_003676 CSCC(O)Cn1nc(O)ccc1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H03 compound treatment 0.802 0.62372 0.5425 0.658 0.43163 0.3691 0.867 0.65619 0.5786 0.8603 0.9835 3065250 Maybridge4_003677 CN(C)/C=C/1\C(=O)N(C)N=C1c2ccccc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H04 compound treatment -0.479 -0.65728 -0.5716 -0.737 -0.96337 -0.8239 -0.945 -1.1558 -1.0191 -1.3941 -0.9751 3179076 Maybridge4_003678 NC(=N)c1ccc(cc1)C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H05 compound treatment -0.2 -0.37828 -0.329 -0.252 -0.47837 -0.4091 -0.44 -0.65081 -0.5738 -0.7574 -0.9739 3065251 Maybridge4_003679 NC1=C(C#N)C(C#N)(C#N)C2CCCC(=C21)N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H06 compound treatment 2.342 2.1637 1.1532 4.589 4.3626 1.4033 2.877 2.6662 1.2511 2.1983 0.9967 3179077 Maybridge4_003680 CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H07 compound treatment 1.092 0.91372 0.7611 1.034 0.80763 0.6796 0.382 0.17119 0.1509 0.919 0.8909 3179078 Maybridge4_003681 FC(F)(F)c1ccc(cc1)C(=O)NCc2csc3ccc(Cl)cc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H08 compound treatment 1.083 0.90472 0.7567 0.659 0.43263 0.37 0.21 -8.0702E-4 -7.0E-4 0.6501 0.7718 3065253 Maybridge4_003682 Cc1onc(c1CNC(=O)Nc2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H09 compound treatment 1.155 0.97672 0.7908 0.177 -0.04937 -0.0422 1.0 0.78919 0.6958 0.8339 0.7911 3179079 Maybridge4_003683 Fc1cccc(Cl)c1/C=N/Cc2ccc(Cl)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H10 compound treatment 1.014 0.83572 0.722 0.429 0.20263 0.1733 0.699 0.48819 0.4304 0.7654 0.8918 3065255 Maybridge4_003684 OC(=O)CC1(CC(=O)NCc2ccccn2)CCCCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H11 compound treatment -2.313 -2.4913 -2.1667 -1.963 -2.1894 -1.8724 -2.305 -2.5158 -2.2181 -3.6126 -0.9973 1354093 Maybridge4_003685 CC(=O)Nc1ccccc1OCCN(Cc2ccccc2)C(=O)c3ccc(Cl)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H12 compound treatment 1.356 1.1777 0.8756 0.448 0.22163 0.1895 1.117 0.90619 0.7566 1.0518 0.8969 3179080 Maybridge4_003686 CC1(C)Cc2cccc(C(=O)N3CCC(CC3)c4c[nH]c5ccccc45)c2O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H13 compound treatment -0.353 -0.53128 -0.4621 -1.623 -1.8494 -1.5816 -1.43 -1.6408 -1.4467 -2.0152 -0.919 1211536 Maybridge4_003687 COc1ccc(cc1)C(=O)CC(C(=O)c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H14 compound treatment 1.169 0.99072 0.7972 1.34 1.1136 0.8195 0.914 0.70319 0.62 1.2913 0.9929 3179081 Maybridge4_003688 FC(F)(SCc1c(Cl)cccc1Cl)C(=O)c2cnc3ccccn23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H15 compound treatment 1.842 1.6637 1.0344 1.194 0.96763 0.7573 1.745 1.5342 0.9995 1.6115 0.9913 3065256 Maybridge4_003689 O=C1/C(=C/C2CCCCC2)/CCCc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H16 compound treatment -0.533 -0.71128 -0.6186 -0.689 -0.91537 -0.7828 0.07 -0.14081 -0.1241 -0.8808 -0.876 3179082 Maybridge4_003690 Cc1cc(nn1C)C(=O)NCc2cc(F)cc3COCOc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H17 compound treatment -1.324 -1.5023 -1.3066 -1.137 -1.3634 -1.166 1.468 1.2572 0.9065 -0.9042 -0.4585 3179083 Maybridge4_003691 CC1OCN(Cn2c1nc3ccc(Cl)cc23)c4ccc(OC(F)(F)F)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H18 compound treatment 0.813 0.63472 0.552 0.557 0.33063 0.2828 0.883 0.67219 0.5927 0.8241 0.9607 3065257 Maybridge4_003692 COc1ccc(CC(=O)N2CCN(CC2)c3ncccn3)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H19 compound treatment 1.085 0.90672 0.7577 1.305 1.0786 0.8052 1.861 1.6502 1.0336 1.4991 0.9905 3065258 Maybridge4_003693 COc1ccc(CNC(=S)NN)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H20 compound treatment -0.583 -0.76128 -0.6621 -0.862 -1.0884 -0.9308 0.063 -0.14781 -0.1303 -0.9949 -0.8654 3179084 Maybridge4_003694 CN1CCN(CC1)c2ccc(CNS(=O)(=O)c3cccc4nonc34)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H21 compound treatment 0.83 0.65172 0.5668 0.548 0.32163 0.2751 0.843 0.63219 0.5574 0.8079 0.9604 1247395 Maybridge4_003695 CN1N=C2C(CCCc3ccccc23)C1c4ccc5OCOc5c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H22 compound treatment 0.785 0.60672 0.5277 -0.42 -0.64637 -0.5528 0.19 -0.020807 -0.0183 -0.0251 -0.0328 3065259 Maybridge4_003696 Cc1cc(c(C)s1)S(=O)(=O)NC2CCCCNC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H23 mock treatment 0.19 0.011718 0.0102 0.129 -0.09737 -0.0833 0.339 0.12819 0.113 0.0231 0.1638 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 H24 mock treatment 2.955 2.7767 1.2612 1.424 1.1976 0.8521 2.023 1.8122 1.0771 1.842 0.9879 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I01 compound treatment 0.383 0.20472 0.178 0.421 0.19463 0.1665 0.125 -0.085807 -0.0757 0.1552 0.6082 1362748 Maybridge4_003697 CCc1cccc(C)c1NC(=S)NCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I02 compound treatment 0.504 0.32572 0.2833 0.547 0.32063 0.2742 0.538 0.32719 0.2885 0.4884 0.9998 3065301 Maybridge4_003698 Clc1ccc(NC(=S)NC2CCCC2)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I03 compound treatment 2.071 1.8927 1.0932 2.032 1.8056 1.0381 0.1 -0.11081 -0.0977 1.1741 0.7772 1186254 Maybridge4_003699 CCN(CC)C(=O)Oc1nc(nc(COC)c1CC2CC2)c3ccccn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I04 compound treatment -0.402 -0.58028 -0.5047 -0.588 -0.81437 -0.6965 -0.496 -0.70681 -0.6232 -1.0533 -0.9917 3065303 Maybridge4_003700 C1CN=C(Nc2ccccc2c3ccccc3)S1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I05 compound treatment 0.274 0.095718 0.0832 0.225 -0.00137 -0.0012 0.17 -0.040807 -0.036 0.0266 0.2934 1358941 Maybridge4_003701 Clc1ccc(cc1)c2csc(NC(=S)NC(=O)C3CC3)n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I06 compound treatment -0.185 -0.36328 -0.316 -1.224 -1.4504 -1.2404 -1.007 -1.2178 -1.0737 -1.5185 -0.9089 3065304 Maybridge4_003702 CCOC(=O)c1ccc(Cl)c(NC(=S)N(C)C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I07 compound treatment 1.159 0.98072 0.7926 0.826 0.59963 0.5128 1.648 1.4372 0.969 1.3131 0.9707 1536146 Maybridge4_003703 S=C(NCc1ccccc1)NC(Cc2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I08 compound treatment 0.406 0.22772 0.198 0.556 0.32963 0.2819 0.355 0.14419 0.1271 0.3505 0.9545 3065305 Maybridge4_003704 FC(F)(F)c1cc(NC(=S)NC2CCCCC2)cc(c1)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I09 compound treatment -0.098 -0.27628 -0.2403 -0.163 -0.38937 -0.333 -0.082 -0.29281 -0.2582 -0.48 -0.9897 3179085 Maybridge4_003705 S=C1SCN(Cc2ccccc2)CN1Cc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I10 compound treatment 0.195 0.016718 0.0145 0.734 0.50763 0.4341 0.25 0.039193 0.0346 0.279 0.6403 3179086 Maybridge4_003706 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NC(=S)Nc2ccc(F)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I11 compound treatment -0.03 -0.20828 -0.1811 -0.056 -0.28237 -0.2415 -0.382 -0.59281 -0.5227 -0.5458 -0.9042 3065306 Maybridge4_003707 COc1ccc(CCNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I12 compound treatment 0.381 0.20272 0.1763 0.446 0.21963 0.1878 0.311 0.10019 0.0883 0.2612 0.9592 3179087 Maybridge4_003708 COc1ccc(/C=N/c2ccc(cc2)C(C)(C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I13 compound treatment 0.152 -0.026282 -0.0229 0.424 0.19763 0.169 0.918 0.70719 0.6235 0.4444 0.6874 3065307 Maybridge4_003709 Clc1cccc(Cl)c1/N=C\2/NCCS2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I14 compound treatment -0.725 -0.90328 -0.7856 -0.61 -0.83637 -0.7153 -0.776 -0.98681 -0.87 -1.3689 -0.9968 1044972 Maybridge4_003710 NNC(=O)Cc1cccc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I15 compound treatment 1.722 1.5437 1.0001 1.592 1.3656 0.9115 1.664 1.4532 0.9742 1.6661 0.9993 3065308 Maybridge4_003711 Cc1ccc2[nH]c(nc2c1)c3cccc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I16 compound treatment -0.312 -0.49028 -0.4264 -0.489 -0.71537 -0.6118 -0.413 -0.62381 -0.55 -0.9169 -0.9896 3179088 Maybridge4_003712 OC(=O)CC(CC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c2ccc(Cl)cc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I17 compound treatment 0.514 0.33572 0.292 0.458 0.23163 0.1981 0.486 0.27519 0.2426 0.423 0.9879 3179089 Maybridge4_003713 CC(C)c1ccc2c(CCC3C(C)(CNC(=O)/C=C/C(=O)O)CCCC32C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I18 compound treatment 0.18 0.0017175 0.0015 0.113 -0.11337 -0.097 0.101 -0.10981 -0.0968 -0.111 -0.8102 1216891 Maybridge4_003714 Ic1ccc(NC(=O)Cc2cccc3ccccc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I19 compound treatment -0.098 -0.27628 -0.2403 -0.178 -0.40437 -0.3458 -0.267 -0.47781 -0.4213 -0.5816 -0.9764 3065310 Maybridge4_003715 Fc1ccc(NC2=NCCN2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I20 compound treatment 0.329 0.15072 0.1311 0.247 0.02063 0.0176 1.153 0.94219 0.774 0.5328 0.6784 3179090 Maybridge4_003716 CC1CC(=O)N(C1=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I21 compound treatment -1.43 -1.6083 -1.3987 -1.725 -1.9514 -1.6689 -1.84 -2.0508 -1.8082 -2.815 -0.9946 3065312 Maybridge4_003717 COc1ccc(/N=C/c2ccc(cc2)N(C)CCC#N)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I22 compound treatment -0.066 -0.24428 -0.2125 -0.988 -1.2144 -1.0386 -0.138 -0.34881 -0.3075 -0.8998 -0.8152 1341869 Maybridge4_003718 C1CN(CCO1)C(N2CCOCC2)c3ccncc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I23 mock treatment 0.154 -0.024282 -0.0211 0.538 0.31163 0.2665 -0.174 -0.38481 -0.3393 -0.0542 -0.1255 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 I24 mock treatment -1.402 -1.5803 -1.3744 -1.421 -1.6474 -1.4089 -1.557 -1.7678 -1.5586 -2.5068 -0.9985 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J01 compound treatment 0.788 0.60972 0.5303 0.704 0.47763 0.4085 0.918 0.70719 0.6235 0.902 0.986 1699626 Maybridge4_003719 CC(C)(C)c1ccc(NC(=O)N2CCOCC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J02 compound treatment 0.078 -0.10028 -0.0872 0.333 0.10663 0.0912 0.254 0.043193 0.0381 0.0243 0.1842 1369792 Maybridge4_003720 Fc1ccc(cc1)C2=NN(CCC2)C(=S)NCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J03 compound treatment 0.167 -0.011282 -0.0098 -0.033 -0.25937 -0.2218 0.119 -0.091807 -0.0809 -0.1805 -0.7636 3065313 Maybridge4_003721 Cc1onc(c1c2nc3ccc(I)cc3c(=O)o2)c4ccccc4Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J04 compound treatment 0.357 0.17872 0.1554 0.084 -0.14237 -0.1218 0.204 -0.006807 -0.006 0.016 0.0809 1076697 Maybridge4_003722 CC1=NN(C(=O)C1)c2cccc(Cl)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J05 compound treatment 2.265 2.0867 1.1371 2.936 2.7096 1.2157 0.554 0.34319 0.3026 1.5331 0.9061 3179091 Maybridge4_003723 Cn1c(=O)sn(c2ccccc2)c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J06 compound treatment 0.263 0.084718 0.0737 4.32 4.0936 1.3799 0.245 0.034193 0.0301 0.8566 0.6198 3179172 Maybridge4_003724 Clc1ccc(NC(=O)c2ccc3ncsc3c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J07 compound treatment 1.022 0.84372 0.7261 1.189 0.96263 0.755 1.204 0.99319 0.7979 1.3158 0.9992 3065315 Maybridge4_003725 Cc1ccc(cc1)C(=O)CC(C(=O)c2ccc(cc2)C(F)(F)F)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J08 compound treatment -1.634 -1.8123 -1.5762 -1.192 -1.4184 -1.213 -1.719 -1.9298 -1.7015 -2.5927 -0.9906 3179173 Maybridge4_003726 Cc1onc(c1CNC(=O)NC2CCN(CC2)C(=O)OCc3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J09 compound treatment -0.215 -0.39328 -0.342 -0.021 -0.24737 -0.2116 -1.277 -1.4878 -1.3118 -1.077 -0.7849 1543567 Maybridge4_003727 CN1N=C2C(CCc3ccccc23)C1c4ccc(C#N)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J10 compound treatment 2.205 2.0267 1.124 4.955 4.7286 1.4321 4.886 4.6752 1.476 2.3279 0.9933 3065317 Maybridge4_003728 Cc1noc(c1NC(=O)Nc2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J11 compound treatment 1.425 1.2467 0.9017 3.166 2.9396 1.2497 2.573 2.3622 1.1978 1.9337 0.9907 3179174 Maybridge4_003729 CCOC(=O)C1C(CC(=CC1=O)c2ccc3ccccc3c2)c4ccc(cc4)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J12 compound treatment 0.42 0.24172 0.2102 0.599 0.37263 0.3187 1.249 1.0382 0.818 0.7777 0.8614 3065318 Maybridge4_003730 CC1(C)Cc2cccc(C(=O)Nc3ccc(cc3)C(F)(F)F)c2O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J13 compound treatment -1.009 -1.1873 -1.0326 -0.89 -1.1164 -0.9547 -0.962 -1.1728 -1.034 -1.7444 -0.9993 1351189 Maybridge4_003731 CC1=C(C(=O)OC(C)(C)C)C2(C(=O)Nc3ccccc32)C(=C(N)O1)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J14 compound treatment 0.993 0.81472 0.7086 2.408 2.1816 1.1223 1.972 1.7612 1.0639 1.6713 0.9825 3065319 Maybridge4_003732 CC1(C)CCc2cc(ccc2O1)S(=O)(=O)N(Cc3ccccn3)Cc4ccccn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J15 compound treatment -0.474 -0.65228 -0.5673 0.94 0.71363 0.6103 1.0 0.78919 0.6958 0.4266 0.3929 3179175 Maybridge4_003733 COc1ccc(C/N=C/c2ccc(cc2)C(F)(F)F)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J16 compound treatment 1.217 1.0387 0.8185 0.604 0.37763 0.323 0.908 0.69719 0.6147 1.0139 0.9446 3065320 Maybridge4_003734 Cc1cc(nn1C)C(=O)NCc2cccn2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J17 compound treatment 2.033 1.8547 1.084 2.262 2.0356 1.0917 2.419 2.2082 1.1676 1.9302 0.9994 3179176 Maybridge4_003735 FC(F)(F)c1ccc(/C=C(\C#N)/c2csc3ccccc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J18 compound treatment 0.368 0.18972 0.165 3.298 3.0716 1.2677 0.886 0.67519 0.5953 1.1709 0.8303 3065361 Maybridge4_003736 COc1ccc(CC(=O)NCc2cc(C)oc2C(F)(F)F)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J19 compound treatment 2.423 2.2447 1.1695 2.621 2.3946 1.163 4.161 3.9502 1.4128 2.1623 0.9957 3065362 Maybridge4_003737 CCOc1cccc(/C=N/c2nnc(SC)s2)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J20 compound treatment -0.848 -1.0263 -0.8926 0.058 -0.16837 -0.144 0.066 -0.14481 -0.1277 -0.6722 -0.7362 3065363 Maybridge4_003738 COC(=O)c1cc(oc1C)S(=O)(=O)N2CCSC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J21 compound treatment 1.355 1.1767 0.8752 1.512 1.2856 0.8841 1.024 0.81319 0.7088 1.425 0.9952 3065364 Maybridge4_003739 Cn1c2NCN(CC3CC3)Cc2c(=O)n(C)c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J22 compound treatment 2.938 2.7597 1.2586 0.542 0.31563 0.2699 3.368 3.1572 1.3229 1.6463 0.8919 3065366 Maybridge4_003740 O=C(NC1CCCCNC1=O)c2csc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J23 mock treatment -0.307 -0.48528 -0.4221 1.857 1.6306 0.992 1.455 1.2442 0.9016 0.8496 0.6045 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 J24 mock treatment 0.66 0.48172 0.419 0.717 0.49063 0.4196 -0.008 -0.21881 -0.1929 0.3728 0.5978 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K01 compound treatment 0.25 0.071718 0.0624 0.29 0.06363 0.0544 -0.08 -0.29081 -0.2564 -0.0806 -0.2992 1480507 Maybridge4_003741 Clc1ccc(Oc2ccccc2NS(=O)(=O)c3ccc(NC(=O)C4CC4)cc3)c(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K02 compound treatment 0.47 0.29172 0.2537 0.56 0.33363 0.2853 0.316 0.10519 0.0927 0.3648 0.9283 3065367 Maybridge4_003742 CN(C)c1ccc(/C=N/N)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K03 compound treatment 3.286 3.1077 1.3078 2.289 2.0626 1.0976 3.677 3.4662 1.3612 2.1746 0.9959 1560480 Maybridge4_003743 Cc1c(Cc2ccc(F)cc2)c(=O)oc3cc(O)ccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K04 compound treatment 0.41 0.23172 0.2015 0.992 0.76563 0.6548 0.479 0.26819 0.2365 0.6309 0.8705 3179177 Maybridge4_003744 CC(C)(C)NC(=O)Nc1ccc(Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K05 compound treatment 0.674 0.49572 0.4311 -0.015 -0.24137 -0.2064 0.648 0.43719 0.3855 0.3523 0.5737 1436913 Maybridge4_003745 COc1ccccc1NC(=S)NC(c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K06 compound treatment 1.08 0.90172 0.7553 -0.141 -0.36737 -0.3142 0.824 0.61319 0.5406 0.5668 0.5781 1517059 Maybridge4_003746 CCOc1ccc(cc1)N2C(=O)c3ccccc3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K07 compound treatment 2.184 2.0057 1.1193 2.617 2.3906 1.1623 2.025 1.8142 1.0776 1.9394 0.9995 3179178 Maybridge4_003747 C1CCCCCC(CCCCC1)/N=C/c2ccco2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K08 compound treatment 0.716 0.53772 0.4677 1.849 1.6226 0.9898 1.598 1.3872 0.9524 1.3913 0.9589 1293740 Maybridge4_003748 Cc1cc(C)cc(NC(=S)NC2CCCCC2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K09 compound treatment 2.276 2.0977 1.1394 1.752 1.5256 0.9618 1.983 1.7722 1.0668 1.829 0.9976 1032487 Maybridge4_003749 CCN1CSC(=S)N(CC)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K10 compound treatment -0.439 -0.61728 -0.5369 -0.054 -0.28037 -0.2398 -0.328 -0.53881 -0.4751 -0.7227 -0.956 1046043 Maybridge4_003750 NC(=N)SCCN1C(=O)c2ccccc2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K11 compound treatment 0.46 0.28172 0.245 0.938 0.71163 0.6086 -0.057 -0.26781 -0.2361 0.3565 0.5113 1157754 Maybridge4_003751 COc1ccc(CCNC(=S)N(C)C)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K12 compound treatment -0.331 -0.50928 -0.4429 0.1 -0.12637 -0.1081 -0.209 -0.41981 -0.3701 -0.5318 -0.9056 3179179 Maybridge4_003752 Cc1nc2ccccc2c(=O)n1/N=C/c3ccc(Cl)c(Cl)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K13 compound treatment -0.253 -0.43128 -0.3751 -0.648 -0.87437 -0.7478 -0.744 -0.95481 -0.8418 -1.1343 -0.9558 1244335 Maybridge4_003753 S=C(NCc1cccnc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K14 compound treatment 0.33 0.15172 0.132 1.547 1.3206 0.8963 1.169 0.95819 0.7816 1.0449 0.8733 3179180 Maybridge4_003754 O=C(NCCCN1CCOCC1)NCc2cccc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K15 compound treatment 2.545 2.3667 1.1927 1.388 1.1616 0.8384 1.374 1.1632 0.8704 1.6751 0.9866 3065370 Maybridge4_003755 COc1cc(NC(=S)N)c(OC)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K16 compound treatment 0.948 0.76972 0.6694 1.559 1.3326 0.9004 2.076 1.8652 1.0904 1.5359 0.9817 3179181 Maybridge4_003756 FC(F)(F)c1cccc(NC(=O)N2CCOC32CCCCC3)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K17 compound treatment 0.39 0.21172 0.1841 -0.912 -1.1384 -0.9736 0.77 0.55919 0.493 -0.1711 -0.1546 3065371 Maybridge4_003757 Cc1c(C)c(C)c(CNC(=S)NN)c(C)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K18 compound treatment 1.211 1.0327 0.8159 1.333 1.1066 0.8167 2.852 2.6412 1.247 1.6625 0.9783 3179182 Maybridge4_003758 O=c1oc(nc2ccccc12)C3CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K19 compound treatment -0.202 -0.38028 -0.3307 -0.295 -0.52137 -0.4459 -0.175 -0.38581 -0.3402 -0.6448 -0.9903 3179183 Maybridge4_003759 CC/C(=N\Cc1ccc(C#N)cc1)/c2ccccc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K20 compound treatment -0.351 -0.52928 -0.4603 -0.383 -0.60937 -0.5211 -0.791 -1.0018 -0.8833 -1.0766 -0.9577 1593893 Maybridge4_003760 NC(=O)C1C(C2CC1C=C2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K21 compound treatment 9.736 9.5577 1.6812 10.351 10.125 1.6608 3.763 3.5522 1.371 2.7211 0.996 3179184 Maybridge4_003761 Fc1cccc(NC2=NCCS2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K22 compound treatment 1.096 0.91772 0.7631 2.935 2.7086 1.2156 2.689 2.4782 1.2191 1.8462 0.9804 3065373 Maybridge4_003762 Clc1ccc(cc1)C(=O)OCCc2csc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K23 mock treatment -0.402 -0.58028 -0.5047 -0.311 -0.53737 -0.4596 -1.259 -1.4698 -1.2959 -1.3049 -0.8909 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 K24 mock treatment -0.226 -0.40428 -0.3516 -0.019 -0.24537 -0.2098 0.053 -0.15781 -0.1391 -0.4045 -0.9353 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L01 compound treatment 0.038 -0.14028 -0.122 0.435 0.20863 0.1784 0.47 0.25919 0.2285 0.1645 0.523 3179185 Maybridge4_003763 CN(C)/C=C/1\SC(=O)N(C1=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L02 compound treatment 0.674 0.49572 0.4311 0.56 0.33363 0.2853 0.509 0.29819 0.2629 0.5654 0.9749 1281043 Maybridge4_003764 CC(C)c1ccc(NC(=S)N2CCCC(=N2)c3ccc(F)cc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L03 compound treatment 2.509 2.3307 1.186 2.162 1.9356 1.0693 2.652 2.4412 1.2124 2.002 0.9986 3065374 Maybridge4_003765 O=C/1N(C(=N\C1=C\c2ccccc2)c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L04 compound treatment 0.384 0.20572 0.1789 -0.076 -0.30237 -0.2586 -0.387 -0.59781 -0.5271 -0.3503 -0.5708 3065375 Maybridge4_003766 OC(=O)c1cccnc1S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L05 compound treatment 0.636 0.45772 0.3981 -0.032 -0.25837 -0.221 5.317 5.1062 1.5074 0.9726 0.6176 3179186 Maybridge4_003767 FC(F)(F)c1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L06 compound treatment 2.608 2.4297 1.2041 2.691 2.4646 1.1754 2.584 2.3732 1.1999 2.0666 0.9999 1719441 Maybridge4_003768 Cc1ccc(NC(=O)c2ccc3ncsc3c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L07 compound treatment -1.272 -1.4503 -1.2613 -2.065 -2.2914 -1.9596 -2.167 -2.3778 -2.0965 -3.07 -0.9794 3179187 Maybridge4_003769 FC(F)(F)Oc1ccc(NC(=O)OCCc2csc3ccccc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L08 compound treatment 2.178 1.9997 1.118 1.74 1.5136 0.9582 2.454 2.2432 1.1746 1.8769 0.9964 3179188 Maybridge4_003770 C1COc2cc(ccc2O1)c3nc(cs3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L09 compound treatment -0.22 -0.39828 -0.3464 -0.156 -0.38237 -0.327 0.661 0.45019 0.3969 -0.1596 -0.2574 3065376 Maybridge4_003771 Clc1ccc(cc1)c2nnc(c3ccccc3)c(=O)o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L10 compound treatment 0.371 0.19272 0.1676 0.703 0.47663 0.4076 0.269 0.058193 0.0513 0.3617 0.8152 3179189 Maybridge4_003772 Cc1noc(c1NC(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L11 compound treatment 0.254 0.075718 0.0659 -0.144 -0.37037 -0.3167 -0.142 -0.35281 -0.3111 -0.3244 -0.7229 3065377 Maybridge4_003773 CN1N=C(CC1c2ccc(F)cc2)c3ccc4ccccc4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L12 compound treatment 2.119 1.9407 1.1045 1.208 0.98163 0.7636 1.556 1.3452 0.938 1.6201 0.9891 3179190 Maybridge4_003774 CC1(C)Cc2cccc(C(=O)Nc3cccc4CCCCc34)c2O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L13 compound treatment -0.592 -0.77028 -0.6699 -1.504 -1.7304 -1.4798 -1.155 -1.3658 -1.2042 -1.9364 -0.9576 3065378 Maybridge4_003775 Cc1ccc2n(CNc3ccc(OC(F)(F)F)cc3)nnc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L14 compound treatment -1.413 -1.5913 -1.384 -1.131 -1.3574 -1.1609 -1.245 -1.4558 -1.2836 -2.2103 -0.9975 3179191 Maybridge4_003776 O=S(=O)(N(Cc1ccccn1)Cc2ccccn2)c3ccc(s3)c4ccon4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L15 compound treatment 2.208 2.0297 1.1247 1.899 1.6726 1.0035 2.519 2.3082 1.1875 1.9143 0.9976 3065424 Maybridge4_003777 CCOC(=O)C1(CCC#N)C(CC(=CC1=O)c2ccc(OC)cc2)c3ccc4ccccc4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L16 compound treatment -0.504 -0.68228 -0.5934 -0.16 -0.38637 -0.3304 0.161 -0.049807 -0.0439 -0.5587 -0.8209 3065425 Maybridge4_003778 Clc1ccc(cc1)C(=O)NCc2ccc(s2)S(=O)(=O)NCCN3CCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L17 compound treatment 0.429 0.25072 0.2181 -0.548 -0.77437 -0.6623 2.412 2.2012 1.1661 0.4168 0.3068 3065426 Maybridge4_003779 CN(C)/C=C/C(=S)c1cccs1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L18 compound treatment -0.062 -0.24028 -0.209 -0.202 -0.42837 -0.3664 0.123 -0.087807 -0.0774 -0.3769 -0.8789 3065427 Maybridge4_003780 CN1CCN(CC1)c2ccc(CNC(=O)c3cccnc3Oc4ccc(Cl)cc4)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L19 compound treatment 2.047 1.8687 1.0874 1.811 1.5846 0.979 1.867 1.6562 1.0353 1.7908 0.9991 3065428 Maybridge4_003781 CSc1nnc(/N=C/c2c(O)ccc3ccccc23)s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L20 compound treatment -0.991 -1.1693 -1.0169 -1.037 -1.2634 -1.0805 -1.323 -1.5338 -1.3523 -1.9917 -0.9921 3065429 Maybridge4_003782 OC(CSc1nc(c2ccccc2)n(n1)c3ccccc3)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L21 compound treatment -1.387 -1.5653 -1.3613 -1.125 -1.3514 -1.1557 -1.163 -1.3738 -1.2113 -2.1525 -0.9976 3065430 Maybridge4_003783 Cc1ccc(Cl)cc1NC(=S)N(N)CCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L22 compound treatment 0.093 -0.085282 -0.0742 0.183 -0.04337 -0.0371 0.447 0.23619 0.2082 0.056 0.2498 3179192 Maybridge4_003784 FC(F)(F)c1c(cnn1c2ccccc2)C(=O)NC3CCCCNC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L23 mock treatment 0.464 0.28572 0.2485 0.515 0.28863 0.2468 0.516 0.30519 0.2691 0.4413 0.9992 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 L24 mock treatment 1.821 1.6427 1.0286 1.049 0.82263 0.6874 2.409 2.1982 1.1655 1.6636 0.9788 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M01 compound treatment 0.189 0.010718 0.0093 0.373 0.14663 0.1254 0.47 0.25919 0.2285 0.2097 0.804 3065431 Maybridge4_003785 Clc1cccc(c1)n2c(SCC3CC3)nnc2C4CC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M02 compound treatment 0.488 0.30972 0.2694 0.191 -0.03537 -0.0302 0.49 0.27919 0.2462 0.2802 0.7652 3179193 Maybridge4_003786 CN(C)C(=S)NC(Cc1ccccc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M03 compound treatment 0.742 0.56372 0.4903 1.743 1.5166 0.9591 0.316 0.10519 0.0927 0.8904 0.8235 3179194 Maybridge4_003787 CCCc1nc(SCC(=O)c2ccccc2Cl)nc(O)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M04 compound treatment 1.295 1.1167 0.8513 2.336 2.1096 1.1075 1.991 1.7802 1.0689 1.7481 0.9938 3065433 Maybridge4_003788 CCc1ccc(NC(=O)NC(C)(C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M05 compound treatment 0.315 0.13672 0.1189 0.156 -0.07037 -0.0602 0.03 -0.18081 -0.1594 -0.0581 -0.2798 1572084 Maybridge4_003789 Cc1ccc(NC(=S)Nc2ccccc2C)c(C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M06 compound treatment 0.184 0.0057175 0.005 -0.74 -0.96637 -0.8265 -0.319 -0.52981 -0.4671 -0.744 -0.7837 1569198 Maybridge4_003790 O=C1N(Cc2ccncc2)C(=O)c3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M07 compound treatment 2.071 1.8927 1.0932 2.205 1.9786 1.0791 2.319 2.1082 1.1466 1.9161 0.9997 3179195 Maybridge4_003791 C(/N=C/c1ccco1)C2CCC(C/N=C/c3ccco3)CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M08 compound treatment -0.722 -0.90028 -0.783 -0.12 -0.34637 -0.2962 -0.652 -0.86281 -0.7607 -1.0623 -0.9391 1300916 Maybridge4_003792 CCOc1ccc(NC(=S)NC(C)(C)CC)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M09 compound treatment -0.067 -0.24528 -0.2133 -0.011 -0.23737 -0.203 -0.148 -0.35881 -0.3164 -0.423 -0.9787 1039987 Maybridge4_003793 CC(C)N1CSC(=S)N(C1)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M10 compound treatment -0.015 -0.19328 -0.1681 -0.056 -0.28237 -0.2415 -0.288 -0.49881 -0.4398 -0.4904 -0.9268 1339416 Maybridge4_003794 Cc1cc(ccc1Br)n2c(=O)c3ccccc3[nH]c2=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M11 compound treatment -0.419 -0.59728 -0.5195 -0.417 -0.64337 -0.5502 -0.463 -0.67381 -0.5941 -0.9606 -0.9985 3179196 Maybridge4_003795 COc1ccc(CCN2C(=O)/C(=C/c3ccccc3Cl)/SC2=S)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M12 compound treatment -1.057 -1.2353 -1.0743 -0.494 -0.72037 -0.6161 -1.175 -1.3858 -1.2218 -1.6814 -0.9665 3065435 Maybridge4_003796 CC(C)(C)c1ccc(cc1)C2=NC(C)(C)CO2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M13 compound treatment 0.171 -0.0072825 -0.0063 -0.101 -0.32737 -0.28 -0.184 -0.39481 -0.3481 -0.3663 -0.8198 3179281 Maybridge4_003797 S=C(NCCc1ccccc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M14 compound treatment 0.462 0.28372 0.2468 0.683 0.45663 0.3905 0.928 0.71719 0.6323 0.733 0.936 3179282 Maybridge4_003798 Cc1onc(c1C(=O)OC2=CC(=O)CC(C)(C)C2)c3c(Cl)cccc3Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M15 compound treatment 1.408 1.2297 0.8954 2.648 2.4216 1.1678 1.87 1.6592 1.0361 1.7894 0.9943 3065437 Maybridge4_003799 CC(C)c1ccc(NC(=S)NCc2ccc(C#N)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M16 compound treatment 0.413 0.23472 0.2041 0.872 0.64563 0.5522 0.854 0.64319 0.5671 0.7641 0.9347 3179283 Maybridge4_003800 COc1ccc(cc1)C(=O)N/C(=N/c2c(C)cccc2C)/SC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M17 compound treatment 1.542 1.3637 0.943 1.212 0.98563 0.7654 0.927 0.71619 0.6315 1.3509 0.9869 3065438 Maybridge4_003801 CSc1cccc(NC(=O)N)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M18 compound treatment -0.14 -0.31828 -0.2768 -0.545 -0.77137 -0.6597 -0.191 -0.40181 -0.3543 -0.7452 -0.9335 3065439 Maybridge4_003802 N/C(=C(\N=C\c1ccc(C#N)cc1)/C#N)/C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M19 compound treatment 1.8 1.6217 1.0227 1.963 1.7366 1.0205 2.938 2.7272 1.2609 1.9076 0.9948 3179284 Maybridge4_003803 O=C1CSC(=S)N1/N=C/c2cccnc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M20 compound treatment -1.885 -2.0633 -1.7945 -2.118 -2.3444 -2.005 -1.425 -1.6358 -1.4423 -3.0263 -0.9913 3179285 Maybridge4_003804 CCC(C)(CC(=O)O)CC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M21 compound treatment 4.012 3.8337 1.3907 6.146 5.9196 1.5078 2.955 2.7442 1.2636 2.4029 0.9974 3065440 Maybridge4_003805 Cc1ccc(cc1)C2=NN3C(C2)c4ccccc4C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M22 compound treatment 2.342 2.1637 1.1532 1.977 1.7506 1.0241 2.528 2.3172 1.1892 1.9437 0.998 1441619 Maybridge4_003806 COc1ccc(CCN2C(SC(C)C2=O)c3cccnc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M23 mock treatment 1.468 1.2897 0.9173 1.42 1.1936 0.8506 0.899 0.68819 0.6068 1.371 0.9861 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 M24 mock treatment 0.781 0.60272 0.5242 0.867 0.64063 0.5479 0.766 0.55519 0.4895 0.9016 0.9989 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N01 compound treatment 0.567 0.38872 0.3381 0.32 0.09363 0.0801 0.47 0.25919 0.2285 0.3734 0.8978 3065441 Maybridge4_003807 S=C(N1CCSCC1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N02 compound treatment 0.305 0.12672 0.1102 0.049 -0.17737 -0.1517 0.065 -0.14581 -0.1286 -0.0982 -0.4318 1195820 Maybridge4_003808 CC(C)c1ccc(cc1)C2C3CCc4ccccc4C3=NN2CCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N03 compound treatment 1.14 0.96172 0.7839 1.832 1.6056 0.985 1.018 0.80719 0.7056 1.4286 0.99 3065442 Maybridge4_003809 FC(F)(F)c1cc(NC(C#N)c2ccccc2)cc(c1)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N04 compound treatment -0.327 -0.50528 -0.4395 -0.282 -0.50837 -0.4348 -0.047 -0.25781 -0.2273 -0.636 -0.9656 1398220 Maybridge4_003810 OC(=O)C(C(=O)OCc1ccccc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N05 compound treatment 2.926 2.7477 1.2568 4.132 3.9056 1.3622 3.932 3.7212 1.3895 2.3143 0.9991 3065443 Maybridge4_003811 CC1CC(=O)N(C1=O)c2ccc(OC(F)(F)F)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N06 compound treatment 0.129 -0.049282 -0.0429 1.402 1.1756 0.8438 0.074 -0.13681 -0.1206 0.3928 0.4602 1541655 Maybridge4_003812 COc1ccc(NC(=O)c2ccc3ncsc3c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N07 compound treatment -1.728 -1.9063 -1.6579 -1.625 -1.8514 -1.5833 -1.753 -1.9638 -1.7315 -2.871 -0.9993 3065444 Maybridge4_003813 Oc1ccccc1/C=N/c2ccc(OC(F)(F)F)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N08 compound treatment -1.017 -1.1953 -1.0396 -0.15 -0.37637 -0.3219 -0.219 -0.42981 -0.379 -1.0048 -0.872 3179286 Maybridge4_003814 CCOC(=O)c1ccc(cc1)n2c(=S)[nH]c3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N09 compound treatment 0.638 0.45972 0.3998 2.862 2.6356 1.204 1.855 1.6442 1.0319 1.5218 0.9305 3065445 Maybridge4_003815 CC(C)c1ccc2[n+](C)cccc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N10 compound treatment 0.124 -0.054282 -0.0472 -0.242 -0.46837 -0.4006 1.05 0.83919 0.7226 0.1587 0.1917 3064681 Maybridge4_003816 Cc1noc(c1NC(=O)N2CCOCC2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N11 compound treatment -0.137 -0.31528 -0.2742 0.33 0.10363 0.0886 -0.123 -0.33381 -0.2943 -0.2771 -0.6726 1587431 Maybridge4_003817 COc1ccc(cc1)C2CC(=NN2C)c3ccc4ccccc4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N12 compound treatment 0.013 -0.16528 -0.1437 0.0 -0.22637 -0.1936 0.276 0.065193 0.0575 -0.1616 -0.6518 3064636 Maybridge4_003818 Fc1cc(C(=O)NCc2nc3ccccc3s2)c4OCOCc4c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N13 compound treatment 0.27 0.091718 0.0798 0.315 0.08863 0.0758 0.316 0.10519 0.0927 0.1434 0.9962 3064637 Maybridge4_003819 OC(=O)/C=C/C(=O)Nc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N14 compound treatment -0.286 -0.46428 -0.4038 -0.521 -0.74737 -0.6392 -0.292 -0.50281 -0.4433 -0.8581 -0.9791 3064638 Maybridge4_003820 O=C(N(Cc1ccccn1)Cc2ccccn2)c3ccc4nsnc4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N15 compound treatment 0.98 0.80172 0.6973 1.009 0.78263 0.6664 1.427 1.2162 0.891 1.3018 0.9914 1376553 Maybridge4_003821 CN1N=C2C(CCCc3ccccc23)C1c4cccs4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N16 compound treatment -0.715 -0.89328 -0.7769 -1.013 -1.2394 -1.0599 -0.749 -0.95981 -0.8462 -1.5491 -0.9911 3064639 Maybridge4_003822 Cc1cc(CNC(=O)c2cnc3ccccc3n2)c(o1)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N17 compound treatment 1.528 1.3497 0.9382 0.915 0.68863 0.5889 1.294 1.0832 0.8375 1.3652 0.9831 3064640 Maybridge4_003823 COc1ccccc1CNC(=S)N(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N18 compound treatment -0.812 -0.99028 -0.8613 -1.903 -2.1294 -1.8211 -0.915 -1.1258 -0.9926 -2.1217 -0.9448 3179287 Maybridge4_003824 CN1CCN(CC1)c2ccc(CNC(=O)c3cnn(c3C)c4ccc(Cl)cc4)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N19 compound treatment 1.304 1.1257 0.855 1.541 1.3146 0.8942 1.433 1.2222 0.8933 1.5257 0.9998 1418353 Maybridge4_003825 CC1=NN(C(=O)C1=C2SCCCS2)c3ccc(C)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N20 compound treatment -1.408 -1.5863 -1.3796 -1.05 -1.2764 -1.0916 -1.162 -1.3728 -1.2104 -2.1256 -0.9954 3064641 Maybridge4_003826 OC(CSc1nccc(n1)c2ccc3OCCOc3c2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N21 compound treatment 1.182 1.0037 0.803 1.648 1.4216 0.9297 1.076 0.86519 0.736 1.4254 0.9953 3179288 Maybridge4_003827 COc1ccc(/N=C\2/SCC(=NN2CCO)c3ccc(C)cc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N22 compound treatment -0.059 -0.23728 -0.2064 0.265 0.03863 0.033 0.461 0.25019 0.2206 0.0273 0.0898 3179289 Maybridge4_003828 CC(C)(Oc1ccc(Cl)cc1)C(=O)NC2CCCCNC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N23 mock treatment 0.33 0.15172 0.132 0.773 0.54663 0.4675 0.201 -0.009807 -0.0086 0.3411 0.7021 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 N24 mock treatment 1.535 1.3567 0.9406 1.224 0.99763 0.7707 1.78 1.5692 1.0101 1.5712 0.9939 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O01 compound treatment -0.516 -0.69428 -0.6038 -0.482 -0.70837 -0.6058 -0.475 -0.68581 -0.6047 -1.0475 -1.0 3064642 Maybridge4_003829 Fc1ccc(NC2=NCCCC(=O)S2)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O02 compound treatment 1.22 1.0417 0.8198 0.906 0.67963 0.5812 0.47 0.25919 0.2285 0.9408 0.9129 3179290 Maybridge4_003830 Cc1cc(/N=C/c2cc(Cl)cc(Cl)c2O)no1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O03 compound treatment 1.045 0.86672 0.7379 1.171 0.94463 0.7468 2.729 2.5182 1.2261 1.5651 0.9696 1155572 Maybridge4_003831 CC(C)(C)C(=O)COC(=O)Cn1nnc(n1)N2CCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O04 compound treatment -0.015 -0.19328 -0.1681 0.295 0.06863 0.0587 0.515 0.30419 0.2682 0.0917 0.2848 3179291 Maybridge4_003832 CC(C)(C)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O05 compound treatment 0.709 0.53072 0.4616 1.838 1.6116 0.9867 0.645 0.43419 0.3828 1.0572 0.9156 1006391 Maybridge4_003833 Cc1ccc(NC(=S)Nc2ccc(C)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O06 compound treatment 1.578 1.3997 0.955 1.692 1.4656 0.9436 1.844 1.6332 1.0288 1.6901 0.9993 3179292 Maybridge4_003834 COc1cccc(/C=N\c2ccccc2N3C(=O)c4ccccc4C3=O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O07 compound treatment 1.009 0.83072 0.7194 1.432 1.2056 0.8551 1.286 1.0752 0.8341 1.3906 0.9973 1631575 Maybridge4_003835 CCOc1ccc(NC(=S)NC(Cc2ccccc2)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O08 compound treatment -0.617 -0.79528 -0.6917 -0.691 -0.91737 -0.7846 -1.359 -1.5698 -1.3841 -1.6514 -0.9519 3179293 Maybridge4_003836 CCOC(=O)c1ccc(NC(=S)NC(C)c2ccc3OCCOc3c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O09 compound treatment 2.4 2.2217 1.1649 4.732 4.5056 1.4149 1.721 1.5102 0.9922 2.0623 0.9895 1028763 Maybridge4_003837 OC(=O)CSC(=S)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O10 compound treatment -1.799 -1.9773 -1.7197 -2.167 -2.3934 -2.0469 -2.086 -2.2968 -2.0251 -3.3438 -0.997 3179294 Maybridge4_003838 N/C(=N\O)/c1c(cc([nH]c1=O)c2ccc(F)cc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O11 compound treatment -0.383 -0.56128 -0.4882 -0.462 -0.68837 -0.5887 -0.859 -1.0698 -0.9432 -1.1663 -0.9605 1080231 Maybridge4_003839 COc1ccc(cc1)C(CC(=O)c2ccccc2)Sc3ccccc3N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O12 compound treatment 0.684 0.50572 0.4398 0.859 0.63263 0.541 0.645 0.43419 0.3828 0.7873 0.9898 1192868 Maybridge4_003840 CC(C)c1ccc(cc1)N2C(=O)SC(C2=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O13 compound treatment 0.02 -0.15828 -0.1377 -0.755 -0.98137 -0.8393 -0.99 -1.2008 -1.0587 -1.1753 -0.8654 3179295 Maybridge4_003841 CN(C)C(=O)Nc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O14 compound treatment 0.971 0.79272 0.6894 0.679 0.45263 0.3871 1.219 1.0082 0.8047 1.0861 0.9628 3179296 Maybridge4_003842 CC(C)(C)c1ccc(cc1)C(=O)OC2=CC(=O)CC(C)(C)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O15 compound treatment 1.805 1.6267 1.0241 0.212 -0.01437 -0.0123 2.557 2.3462 1.1948 1.274 0.8096 3064643 Maybridge4_003843 C/C(=N\Cc1ccc(Cl)c(Cl)c1)/c2ccccc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O16 compound treatment -0.007 -0.18528 -0.1611 0.113 -0.11337 -0.097 0.083 -0.12781 -0.1127 -0.2141 -0.9764 3179297 Maybridge4_003844 CC(C)(C)NC(=S)N1CCSCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O17 compound treatment 1.505 1.3267 0.9303 0.813 0.58663 0.5017 0.208 -0.002807 -0.0025 0.8253 0.7809 3064645 Maybridge4_003845 CSc1cccc(NC(=S)Nc2cccc(SC)c2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O18 compound treatment 2.563 2.3847 1.196 1.512 1.2856 0.8841 3.275 3.0642 1.3105 1.9575 0.9875 3179298 Maybridge4_003846 CN(C)/C=C/1\N=C(NC1=O)SCc2c(Cl)cccc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O19 compound treatment 0.042 -0.13628 -0.1185 -0.414 -0.64037 -0.5477 -0.812 -1.0228 -0.9018 -0.9053 -0.8527 3179299 Maybridge4_003847 CCO/C=C/1\SC(=S)N(/N=C/c2cccc(Cl)c2)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O20 compound treatment 0.364 0.18572 0.1615 -0.161 -0.38737 -0.3313 0.053 -0.15781 -0.1391 -0.1783 -0.4527 3064646 Maybridge4_003848 Cc1ccc(cc1)C(=O)CC(Sc2ccccc2N)c3ccsc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O21 compound treatment 0.276 0.097718 0.085 2.15 1.9236 1.0665 0.667 0.45619 0.4022 0.897 0.7848 3179300 Maybridge4_003849 Clc1ccc(Cl)c(c1)C2=NN3C(C2)c4ccccc4C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O22 compound treatment -0.736 -0.91428 -0.7952 -0.339 -0.56537 -0.4835 -0.757 -0.96781 -0.8533 -1.2309 -0.9749 3064648 Maybridge4_003850 Cc1oc2ccccc2c1CCOC(=O)c3ccc(Cl)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O23 mock treatment 9.429 9.2507 1.6727 1.518 1.2916 0.8862 -0.444 -0.65481 -0.5773 1.1441 0.5781 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 O24 mock treatment 0.065 -0.11328 -0.0985 0.081 -0.14537 -0.1243 0.341 0.13019 0.1148 -0.0624 -0.3186 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P01 compound treatment -0.06 -0.23828 -0.2072 0.416 0.18963 0.1622 -0.357 -0.56781 -0.5006 -0.3151 -0.557 3179301 Maybridge4_003851 CC/1=NN(C(=O)\C1=N\O)c2cccc(Cl)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P02 compound treatment 0.975 0.79672 0.6929 0.561 0.33463 0.2862 0.577 0.36619 0.3229 0.7517 0.9209 1673238 Maybridge4_003852 Fc1ccc2C3Sc4ccccc4C(=O)C3=C(c2c1)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P03 compound treatment 0.202 0.023718 0.0206 -0.083 -0.30937 -0.2646 -0.02 -0.23081 -0.2035 -0.2583 -0.7725 3179302 Maybridge4_003853 Cn1nc(sc1=S)c2ccccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P04 compound treatment -0.787 -0.96528 -0.8395 -0.993 -1.2194 -1.0428 -0.482 -0.69281 -0.6108 -1.4394 -0.9782 3179303 Maybridge4_003854 Sc1nc(c(o1)c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P05 compound treatment -0.152 -0.33028 -0.2873 -1.117 -1.3434 -1.1489 0.27 0.059193 0.0522 -0.799 -0.6741 3064649 Maybridge4_003855 CC1=CC(=O)N(C1=O)c2ccc(OC(F)(F)F)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P06 compound treatment 0.396 0.21772 0.1894 0.806 0.57963 0.4957 0.858 0.64719 0.5706 0.725 0.9304 3179304 Maybridge4_003856 FC(F)(F)C1=NCCN(C=C1)C(=O)Nc2ccc3OCCOc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P07 compound treatment 0.179 7.1752E-4 6.0E-4 0.483 0.25663 0.2195 0.509 0.29819 0.2629 0.2789 0.8143 3064650 Maybridge4_003857 FC(F)(F)Oc1ccc(Nc2n[nH]c(=S)s2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P08 compound treatment 1.745 1.5667 1.0069 1.32 1.0936 0.8114 0.989 0.77819 0.6861 1.4459 0.9877 3179305 Maybridge4_003858 Clc1ccc(NC(=S)N/2CCN\C2=N/c3ccc(Cl)cc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P09 compound treatment -2.295 -2.4733 -2.151 -2.5 -2.7264 -2.3317 -2.274 -2.4848 -2.1908 -3.8529 -0.9994 1422913 Maybridge4_003859 COc1ccc2cc(ccc2c1)C(C)C(=O)Nc3cc(Cl)cc(Cl)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P10 compound treatment 1.21 1.0317 0.8154 2.667 2.4406 1.1712 0.574 0.36319 0.3202 1.3319 0.9106 3064682 Maybridge4_003860 OC(=O)CC1(CC(=O)Nc2cc3ccccc3cn2)CCCCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P11 compound treatment -2.068 -2.2463 -1.9536 -1.864 -2.0904 -1.7877 -1.873 -2.0838 -1.8373 -3.2208 -0.9993 1218065 Maybridge4_003861 Cc1ccc(cc1)n2c(SCC(=O)C(C)(C)C)nc3ccccc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P12 compound treatment 3.055 2.8767 1.276 1.034 0.80763 0.6796 2.593 2.3822 1.2016 1.8228 0.9697 3064683 Maybridge4_003862 Fc1cc(C(=O)NCc2csc(n2)c3cccs3)c4OCOCc4c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P13 compound treatment -0.116 -0.29428 -0.2559 0.067 -0.15937 -0.1363 -0.298 -0.50881 -0.4486 -0.4855 -0.9088 3064684 Maybridge4_003863 Fc1ccc(CNC2=NCCS2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P14 compound treatment 0.131 -0.047282 -0.0411 0.153 -0.07337 -0.0627 -0.062 -0.27281 -0.2405 -0.1988 -0.7892 3064685 Maybridge4_003864 O=C(N(Cc1ccccn1)Cc2ccccn2)c3ncoc3c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P15 compound treatment 0.594 0.41572 0.3616 1.57 1.3436 0.9041 1.142 0.93119 0.7688 1.1746 0.9468 3064686 Maybridge4_003865 CC(C)(C)c1ccc(cc1)c2nc(O)nn2c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P16 compound treatment -0.394 -0.57228 -0.4977 -0.864 -1.0904 -0.9325 -0.757 -0.96781 -0.8533 -1.3184 -0.9705 3179306 Maybridge4_003866 Fc1cc(CNC(=O)c2cnc3ccccc3n2)c4OCOCc4c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P17 compound treatment 0.914 0.73572 0.6399 0.362 0.13563 0.116 0.467 0.25619 0.2259 0.5668 0.8234 3064687 Maybridge4_003867 COc1ccccc1Cn2nn[nH]c2=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P18 compound treatment 1.286 1.1077 0.8476 2.149 1.9226 1.0662 2.182 1.9712 1.1159 1.7492 0.9934 3179307 Maybridge4_003868 CN1CCN(CC1)c2ccc(CNC(=O)c3ccc4nsnc4c3)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P19 compound treatment 0.766 0.58772 0.5111 0.879 0.65263 0.5581 0.893 0.68219 0.6015 0.9646 0.9978 1399162 Maybridge4_003869 OCCN1N=C2C(CCc3ccccc23)C1c4ccccc4Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P20 compound treatment 0.49 0.31172 0.2711 0.525 0.29863 0.2554 0.411 0.20019 0.1765 0.4059 0.9848 3179308 Maybridge4_003870 Cc1csc2c(SCC(O)C(F)(F)F)ncnc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P21 compound treatment -0.672 -0.85028 -0.7395 -0.311 -0.53737 -0.4596 -0.266 -0.47681 -0.4204 -0.935 -0.9671 3064689 Maybridge4_003871 NN(CCO)C(=S)NCc1ccc(Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P22 compound treatment 1.388 1.2097 0.8879 1.714 1.4876 0.9503 1.441 1.2302 0.8964 1.5788 0.9995 3179398 Maybridge4_003872 O=C(Cc1cccc2ccccc12)NC3CCCCNC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P23 mock treatment -1.037 -1.2153 -1.0569 -0.933 -1.1594 -0.9915 -0.957 -1.1678 -1.0296 -1.7771 -0.9997 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2059 P24 mock treatment 0.247 0.068718 0.0598 0.0 -0.22637 -0.1936 0.092 -0.11881 -0.1047 -0.1377 -0.6039 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A01 compound treatment 1.691 1.5127 0.9907 2.037 1.8106 1.0393 2.83 2.6192 1.2433 1.8899 0.995 3081891 TimTec1_000353 CCc1ccc(/C=C/2\C(=NN(C2=O)c3ccccc3)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A02 compound treatment -0.074 -0.25228 -0.2194 -0.182 -0.40837 -0.3492 -0.559 -0.76981 -0.6787 -0.7202 -0.9068 3210254 TimTec1_000354 O=C/1NC(=S)S\C1=C\c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A03 compound treatment 0.727 0.54872 0.4772 0.481 0.25463 0.2178 0.532 0.32119 0.2832 0.5648 0.9474 3081893 TimTec1_000355 CCOC(=O)c1sc2cc(OC)ccc2c1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A04 compound treatment -0.455 -0.63328 -0.5508 -0.63 -0.85637 -0.7324 -0.29 -0.50081 -0.4416 -0.9958 -0.9789 1428363 TimTec1_000356 CCc1c(C)sc(NC(=O)C2CC3CCC2C3)c1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A05 compound treatment 0.718 0.53972 0.4694 1.034 0.80763 0.6796 1.214 1.0032 0.8024 1.1267 0.9784 3081895 TimTec1_000357 Cc1ccc(C)[n+](CNC(=O)c2ccc(Cl)cc2Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A06 compound treatment -0.027 -0.20528 -0.1785 -0.245 -0.47137 -0.4031 -0.211 -0.42181 -0.3719 -0.5505 -0.9545 1573927 TimTec1_000358 CCOc1ccc(cc1)C(=O)Nc2cc(C)ccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A07 compound treatment -0.81 -0.98828 -0.8595 -0.709 -0.93537 -0.7999 -0.519 -0.72981 -0.6435 -1.3296 -0.993 1174870 TimTec1_000359 OC(=O)c1ccccc1SC(=O)Cc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A08 compound treatment -2.435 -2.6133 -2.2728 -2.358 -2.5844 -2.2102 -2.56 -2.7708 -2.443 -3.9987 -0.9991 3210255 TimTec1_000360 C/C(=N\N)/c1ccc2ccccc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A09 compound treatment 0.633 0.45472 0.3955 0.361 0.13463 0.1151 0.759 0.54819 0.4833 0.5739 0.9037 3210256 TimTec1_000361 OC(=O)/C=C/c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A10 compound treatment 0.169 -0.0092825 -0.0081 -0.275 -0.50137 -0.4288 0.0 -0.21081 -0.1859 -0.3595 -0.7692 1008686 TimTec1_000362 OC(=O)c1cncc(c1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A11 compound treatment -1.073 -1.2513 -1.0883 -1.045 -1.2714 -1.0873 -1.174 -1.3848 -1.221 -1.961 -0.9985 1637875 TimTec1_000363 Cc1oc2ccccc2c1c3ccc4ccccc4n3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A12 compound treatment -1.102 -1.2803 -1.1135 -1.009 -1.2354 -1.0565 -0.958 -1.1688 -1.0305 -1.8478 -0.9995 1629100 TimTec1_000364 COc1ccc2nc(C)cc(Nc3ccccc3)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A13 compound treatment -0.373 -0.55128 -0.4795 -0.336 -0.56237 -0.481 2.024 1.8132 1.0774 0.0675 0.053 3081900 TimTec1_000365 O=C(Oc1nc2ccccc2s1)c3ccccc3C(=O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A14 compound treatment 1.129 0.95072 0.7787 0.188 -0.03837 -0.0328 1.152 0.94119 0.7736 0.8773 0.7989 1265013 TimTec1_000366 COc1ccc(OCC(O)CN2CCN(C)CC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A15 compound treatment -0.416 -0.59428 -0.5169 -0.409 -0.63537 -0.5434 -0.197 -0.40781 -0.3596 -0.8197 -0.9856 3081958 TimTec1_000367 Cc1nn(C)cc1C(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A16 compound treatment -0.508 -0.68628 -0.5969 0.043 -0.18337 -0.1568 -0.531 -0.74181 -0.654 -0.8128 -0.9038 3210257 TimTec1_000368 O=C(NCCOc1ccccc1Cc2ccccc2)c3ccc4CCc5cccc3c54 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A17 compound treatment 0.754 0.57572 0.5007 0.99 0.76363 0.6531 0.92 0.70919 0.6253 1.0271 0.9938 1435378 TimTec1_000369 O=C(NC1CCCCCCC1)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A18 compound treatment 0.253 0.074718 0.065 0.184 -0.04237 -0.0362 0.08 -0.13081 -0.1153 -0.05 -0.3642 1651254 TimTec1_000370 Clc1ccc(CCNC(=O)C(c2ccccc2)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A19 compound treatment -0.219 -0.39728 -0.3455 -0.529 -0.75537 -0.646 -0.092 -0.30281 -0.267 -0.7266 -0.9319 3210258 TimTec1_000371 COC(=O)C1=C(C)NC(=S)NC1c2cn(nc2c3cccs3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A20 compound treatment -0.71 -0.88828 -0.7725 -0.27 -0.49637 -0.4245 -0.667 -0.87781 -0.7739 -1.138 -0.9701 1199491 TimTec1_000372 O=C(CNc1ccc(Cc2ccncc2)cc1)c3cccc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A21 compound treatment 0.552 0.37372 0.325 0.754 0.52763 0.4512 0.181 -0.029807 -0.0263 0.433 0.7778 1401884 TimTec1_000373 C(OC1CCCCC1)C2CCCN3CCCCC23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A22 compound treatment 2.011 1.8327 1.0786 2.321 2.0946 1.1044 1.217 1.0062 0.8038 1.7244 0.9908 1357135 TimTec1_000374 Cc1nnc(SCC(=O)N2CCOCC2)s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A23 mock treatment 0.935 0.75672 0.6581 1.029 0.80263 0.677 0.633 0.42219 0.3722 0.9858 0.9713 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 A24 mock treatment 0.421 0.24272 0.2111 0.466 0.23963 0.2049 0.429 0.21819 0.1924 0.3513 0.9993 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B01 compound treatment 1.362 1.1837 0.8779 1.862 1.6356 0.9934 1.729 1.5182 0.9946 1.6547 0.9984 3210259 TimTec1_000375 CC(NC(=O)CSc1nnc(c2cccc(F)c2)n1c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B02 compound treatment 1.173 0.99472 0.799 1.282 1.0556 0.7957 1.648 1.4372 0.969 1.4801 0.9955 1231283 TimTec1_000376 O=C(C1=NN(C2C1C(=O)N(C2=O)c3ccccc3)c4ccccc4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B03 compound treatment 0.746 0.56772 0.4938 0.769 0.54263 0.4641 0.889 0.67819 0.598 0.8982 0.9939 1268796 TimTec1_000377 Nc1nonc1C(=O)N2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B04 compound treatment 0.128 -0.050282 -0.0437 -0.115 -0.34137 -0.2919 0.048 -0.16281 -0.1435 -0.2767 -0.8429 1721792 TimTec1_000378 Cc1ccc(cc1)C(=O)N2CCc3ccccc3C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B05 compound treatment 0.423 0.24472 0.2128 -0.166 -0.39237 -0.3356 0.0 -0.21081 -0.1859 -0.1782 -0.4061 3081967 TimTec1_000379 CCN1C(=O)/C(=c\2/sc3nc4ccccc4n3c2=O)/c5ccccc15 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B06 compound treatment 1.901 1.7227 1.0504 1.538 1.3116 0.8932 2.466 2.2552 1.177 1.8017 0.9938 3210260 TimTec1_000380 CN(C)/C=C/c1cc-2c(cn1)C(=O)c3ccccc32 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B07 compound treatment 1.983 1.8047 1.0716 2.228 2.0016 1.0842 2.541 2.3302 1.1917 1.9327 0.9988 1780211 TimTec1_000381 CCN1CCc2c(C1)sc3[nH]c(=S)[nH]c(=S)c23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B08 compound treatment -0.881 -1.0593 -0.9213 -0.57 -0.79637 -0.6811 -0.058 -0.26881 -0.237 -1.0619 -0.9077 3210261 TimTec1_000382 COC(=O)C1=NNC2(C)C1C(=O)N(C2=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B09 compound treatment -1.021 -1.1993 -1.043 -1.085 -1.3114 -1.1215 -0.951 -1.1618 -1.0243 -1.8411 -0.9992 3081970 TimTec1_000383 CC1(C)CC(=O)N=C(Nc2ccc(Br)cc2)C(=O)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B10 compound treatment 3.019 2.8407 1.2707 2.498 2.2716 1.1401 3.75 3.5392 1.3695 2.1826 0.9972 3210262 TimTec1_000384 CCC1(NN(C(=S)N1)c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B11 compound treatment -2.415 -2.5933 -2.2554 -1.916 -2.1424 -1.8322 -2.145 -2.3558 -2.0771 -3.5592 -0.9965 3210263 TimTec1_000385 CN(C)CCSc1nc(cc(c1C#N)c2ccc(Cl)cc2)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B12 compound treatment 0.622 0.44372 0.3859 -0.006 -0.23237 -0.1987 0.469 0.25819 0.2276 0.2395 0.4886 1634534 TimTec1_000386 Cc1cccc(c1)C(=O)N(CCN2C(=O)c3ccccc3C2=O)c4cccc5ccccc45 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B13 compound treatment 1.906 1.7277 1.0517 2.097 1.8706 1.054 2.337 2.1262 1.1504 1.8799 0.9991 1575191 TimTec1_000387 CCN(CC)S(=O)(=O)c1cc(ccc1C)c2nnc(o2)c3ccc(C)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B14 compound treatment 0.841 0.66272 0.5764 0.804 0.57763 0.494 1.083 0.87219 0.7396 1.045 0.986 1606248 TimTec1_000388 CN(c1ccc(cc1)C(=O)N2CCCCC2)S(=O)(=O)c3ccc(C)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B15 compound treatment -0.302 -0.48028 -0.4177 -0.158 -0.38437 -0.3287 -0.08 -0.29081 -0.2564 -0.579 -0.9811 3210264 TimTec1_000389 OC(=O)C(CC(=O)c1ccc(Br)cc1)NCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B16 compound treatment -2.243 -2.4213 -2.1058 -1.515 -1.7414 -1.4893 -2.117 -2.3278 -2.0524 -3.2606 -0.9892 1631485 TimTec1_000390 Brc1ccccc1OCC2CCCN3CCCCC23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B17 compound treatment -0.278 -0.45628 -0.3968 -0.413 -0.63937 -0.5468 -0.419 -0.62981 -0.5553 -0.8654 -0.9896 1246627 TimTec1_000391 OC(=O)C(CC(=O)c1ccc(cc1)C2CCCCC2)n3ccnc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B18 compound treatment 0.409 0.23072 0.2007 0.672 0.44563 0.3811 0.33 0.11919 0.1051 0.3966 0.8945 1679013 TimTec1_000392 OC(=O)CCn1c(=O)n(CCC(=O)O)c2c(Cl)cc(Cl)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B19 compound treatment 0.49 0.31172 0.2711 0.202 -0.02437 -0.0208 0.308 0.097193 0.0857 0.194 0.6804 3082038 TimTec1_000393 Oc1ccccc1/C=N/n2c(nc3ccccc3c2=O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B20 compound treatment -0.964 -1.1423 -0.9935 -1.248 -1.4744 -1.2609 -1.094 -1.3048 -1.1504 -1.9658 -0.9954 1477092 TimTec1_000394 CC(=O)Oc1ccc(cc1)C(=O)Nc2ccc(F)cc2F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B21 compound treatment -0.235 -0.41328 -0.3594 -0.394 -0.62037 -0.5306 -0.363 -0.57381 -0.5059 -0.8059 -0.9871 1663115 TimTec1_000395 CCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1c2ccc(OC)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B22 compound treatment 0.578 0.39972 0.3476 0.856 0.62963 0.5385 0.601 0.39019 0.344 0.7102 0.9763 1283576 TimTec1_000396 CC(=O)Oc1ccccc1C(=O)N2CCN(CC2)c3cccc(Cl)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B23 mock treatment 0.596 0.41772 0.3633 0.522 0.29563 0.2528 0.527 0.31619 0.2788 0.5167 0.9877 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 B24 mock treatment 0.345 0.16672 0.145 0.406 0.17963 0.1536 0.254 0.043193 0.0381 0.1944 0.9056 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C01 compound treatment 0.906 0.72772 0.6329 0.839 0.61263 0.5239 1.043 0.83219 0.7189 1.083 0.992 1380400 TimTec1_000397 O=C(Nc1sc2CCCCCc2c1C(=O)N3CCOCC3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C02 compound treatment 0.729 0.55072 0.479 0.929 0.70263 0.6009 0.721 0.51019 0.4498 0.8832 0.9919 1651805 TimTec1_000398 CC(C(Cc1cc(C)cc(C)c1)c2nc3ccccc3[nH]2)c4nc5ccccc5[nH]4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C03 compound treatment 1.238 1.0597 0.8275 1.167 0.94063 0.7449 0.978 0.76719 0.6764 1.2984 0.9966 1188845 TimTec1_000399 O=C(N1CCN(CC1)C(c2ccccc2)c3ccccc3)c4cccnc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C04 compound treatment 1.111 0.93272 0.7702 1.147 0.92063 0.7356 1.316 1.1052 0.8467 1.3583 0.9983 1525346 TimTec1_000400 NC(=O)c1c(NC(=O)C2CC2)sc3CCCCc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C05 compound treatment 1.074 0.89572 0.7523 1.142 0.91563 0.7332 1.448 1.2372 0.899 1.3767 0.9957 3210265 TimTec1_000401 CC1=NN(C(=O)C1/C=N/C2CCS(=O)(=O)C2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C06 compound treatment -0.162 -0.34028 -0.2959 -0.397 -0.62337 -0.5331 0.337 0.12619 0.1113 -0.4144 -0.6686 1333714 TimTec1_000402 O=C(NC1CCCC1)C(Sc2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C07 compound treatment -0.533 -0.71128 -0.6186 -0.163 -0.38937 -0.333 -0.047 -0.25781 -0.2273 -0.6806 -0.9218 1642658 TimTec1_000403 O=C(COCC(=O)c1ccccc1)Sc2nc3ccccc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C08 compound treatment -0.23 -0.40828 -0.3551 -0.707 -0.93337 -0.7982 -0.624 -0.83481 -0.736 -1.0908 -0.9549 1608693 TimTec1_000404 CCN(CC)C(=O)c1sc(N)c(C#N)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C09 compound treatment 1.954 1.7757 1.0642 2.229 2.0026 1.0844 1.696 1.4852 0.9844 1.8089 0.9991 1606859 TimTec1_000405 COc1ccc(cc1)c2nn(C)c3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C10 compound treatment -0.114 -0.29228 -0.2542 -0.554 -0.78037 -0.6674 -0.573 -0.78381 -0.6911 -0.9311 -0.9369 3082046 TimTec1_000406 COC(=O)c1csc(C(=O)OC)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C11 compound treatment -0.174 -0.35228 -0.3064 -0.532 -0.75837 -0.6486 -0.344 -0.55481 -0.4892 -0.8338 -0.9603 3210382 TimTec1_000407 CC(=O)Oc1ccccc1OCc2nn(C)c3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C12 compound treatment -2.03 -2.2083 -1.9206 -0.548 -0.77437 -0.6623 -2.183 -2.3938 -2.1106 -2.7097 -0.925 1715694 TimTec1_000408 CCOc1ccc(Oc2cc(NC(=O)c3ccc(F)cc3)cc(NC(=O)c4ccc(F)cc4)c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C13 compound treatment 3.687 3.5087 1.3564 3.798 3.5716 1.3279 4.491 4.2802 1.4434 2.3831 0.9994 3082048 TimTec1_000409 O=C(CCN1CCOCC1)N/C=N\c2cccnc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C14 compound treatment 1.296 1.1177 0.8517 0.571 0.34463 0.2947 1.243 1.0322 0.8154 1.1327 0.9319 1388427 TimTec1_000410 COc1ccc(cc1)c2ccc(o2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C15 compound treatment 1.791 1.6127 1.0202 2.225 1.9986 1.0835 1.134 0.92319 0.7649 1.6562 0.9898 1724239 TimTec1_000411 O=C(CCc1ccccc1)NCCN2CCN(CC2)C(=O)CCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C16 compound treatment 1.214 1.0357 0.8172 0.569 0.34263 0.293 0.902 0.69119 0.6094 0.9928 0.936 3082050 TimTec1_000412 COC(=O)NCCOc1ccc(C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C17 compound treatment 0.132 -0.046282 -0.0403 0.16 -0.06637 -0.0568 0.582 0.37119 0.3273 0.1329 0.3973 1126232 TimTec1_000413 O=C(NCCC(c1ccccc1)c2ccccc2)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C18 compound treatment -1.35 -1.5283 -1.3292 -1.888 -2.1144 -1.8083 -1.44 -1.6508 -1.4555 -2.6517 -0.9913 1230497 TimTec1_000414 O=C(NCc1cccc2ccccc12)c3ccc4CCc5cccc3c54 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C19 compound treatment -0.424 -0.60228 -0.5238 -0.716 -0.94237 -0.8059 -0.308 -0.51881 -0.4574 -1.0318 -0.9693 1531449 TimTec1_000415 COc1ccccc1C(=O)OCC2CCCN3CCCCC23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C20 compound treatment 0.27 0.091718 0.0798 -0.307 -0.53337 -0.4561 0.299 0.088193 0.0778 -0.1724 -0.3672 1369763 TimTec1_000416 O=S(=O)(NCc1cccc2ccccc12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C21 compound treatment 1.234 1.0557 0.8258 2.443 2.2166 1.1293 2.007 1.7962 1.073 1.7483 0.9916 1183479 TimTec1_000417 C(Oc1cccc2cccnc12)C3CCCN4CCCCC34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C22 compound treatment 0.28 0.10172 0.0885 -0.121 -0.34737 -0.2971 0.055 -0.15581 -0.1374 -0.1998 -0.5892 3081139 TimTec1_000418 Cc1nnc(SC(c2ccccc2)c3ccccc3)s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C23 mock treatment -0.203 -0.38128 -0.3316 0.883 0.65663 0.5616 0.843 0.63219 0.5574 0.4546 0.5299 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 C24 mock treatment 0.241 0.062718 0.0545 -0.241 -0.46737 -0.3997 0.181 -0.029807 -0.0263 -0.2145 -0.5305 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D01 compound treatment 0.828 0.64972 0.5651 0.675 0.44863 0.3837 1.247 1.0362 0.8172 1.0195 0.9573 1140783 TimTec1_000419 O=C(CSCC(=O)c1ccc(cc1)c2ccccc2)Nc3ccc4ccccc4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D02 compound treatment 2.647 2.4687 1.211 2.568 2.3416 1.1533 2.744 2.5332 1.2287 2.0744 0.9996 1615836 TimTec1_000420 NS(=O)(=O)c1ccc(CNC(=O)c2ccc(cc2)C(=O)N(C3CCCCC3)C4CCCCC4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D03 compound treatment 0.041 -0.13728 -0.1194 0.295 0.06863 0.0587 0.797 0.58619 0.5168 0.2633 0.4935 3081141 TimTec1_000421 Nc1nonc1/C(=N/O)/N2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D04 compound treatment 0.212 0.033718 0.0293 -1.248 -1.4744 -1.2609 1.112 0.90119 0.7541 -0.2757 -0.1876 1613632 TimTec1_000422 COC(=O)C1CCN(CC1)S(=O)(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D05 compound treatment 0.729 0.55072 0.479 1.408 1.1816 0.8461 0.543 0.33219 0.2929 0.9341 0.9199 3081143 TimTec1_000423 COCCN1C(=O)/C(=C/c2sccc2C)/SC1=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D06 compound treatment 1.235 1.0567 0.8262 2.293 2.0666 1.0984 2.047 1.8362 1.0832 1.7366 0.9923 1480512 TimTec1_000424 CCOC(=O)c1[nH]c(=O)[nH]c1Cn2nc(C)cc2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D07 compound treatment 0.685 0.50672 0.4407 0.163 -0.06337 -0.0542 0.585 0.37419 0.3299 0.4136 0.7477 3210383 TimTec1_000425 Cc1ccc(/C=C/C(=O)Nc2sc3CCCCc3c2C#N)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D08 compound treatment -0.331 -0.50928 -0.4429 -0.558 -0.78437 -0.6708 -0.594 -0.80481 -0.7096 -1.0527 -0.9818 1098479 TimTec1_000426 CCOC(=O)C1=NN(CC1C(=O)OC)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D09 compound treatment -0.824 -1.0023 -0.8717 -0.389 -0.61537 -0.5263 -0.697 -0.90781 -0.8004 -1.2692 -0.98 3210384 TimTec1_000427 CC(=O)N/C(=N\C(=O)C)/c1ccc(cc1)N2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D10 compound treatment 0.373 0.19472 0.1693 -0.16 -0.38637 -0.3304 0.533 0.32219 0.2841 0.071 0.1519 1312411 TimTec1_000428 CC1(C)Cc2ccccc2C(=N1)C(Cc3ccccc3)C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D11 compound treatment -1.127 -1.3053 -1.1352 -1.163 -1.3894 -1.1882 -1.38 -1.5908 -1.4026 -2.1512 -0.9957 1238734 TimTec1_000429 Cn1c2CCCC(=O)c2c3cc(ccc13)C4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D12 compound treatment -0.262 -0.44028 -0.3829 -0.471 -0.69737 -0.5964 -0.144 -0.35481 -0.3128 -0.746 -0.963 1207720 TimTec1_000430 O=C1CCC(=O)N1c2ccccc2c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D13 compound treatment 1.237 1.0587 0.8271 1.854 1.6276 0.9912 1.984 1.7732 1.067 1.6658 0.9946 3210385 TimTec1_000431 COc1ccc(cc1)c2cc(nc(SC/C(=N\C#N)/N)c2C#N)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D14 compound treatment 0.301 0.12272 0.1067 -0.126 -0.35237 -0.3014 -0.013 -0.22381 -0.1973 -0.2263 -0.6023 3081150 TimTec1_000432 O=S(=O)(/N=c\1/cc(ss1)c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D15 compound treatment 0.443 0.26472 0.2302 0.956 0.72963 0.624 0.818 0.60719 0.5354 0.8023 0.9396 3210386 TimTec1_000433 CCN(CC)CCCNc1nc(Cl)nc(Nc2ccc(F)cc2F)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D16 compound treatment -0.241 -0.41928 -0.3647 -0.797 -1.0234 -0.8752 -0.139 -0.34981 -0.3084 -0.8939 -0.8966 1665252 TimTec1_000434 CCN(CC)C(=O)COCC1CCCN2CCCCC12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D17 compound treatment 0.136 -0.042282 -0.0368 -0.192 -0.41837 -0.3578 -0.118 -0.32881 -0.2899 -0.3952 -0.8554 3081152 TimTec1_000435 Clc1cc(Cl)cc(NC(=N)N2CCN(Cc3ccccc3)CC2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D18 compound treatment 0.096 -0.082282 -0.0716 -0.153 -0.37937 -0.3244 0.096 -0.11481 -0.1012 -0.2871 -0.8265 3210387 TimTec1_000436 CCOC(=O)c1c(C)n[nH]c1N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D19 compound treatment -0.262 -0.44028 -0.3829 -0.528 -0.75437 -0.6452 -0.379 -0.58981 -0.52 -0.8938 -0.9791 3081154 TimTec1_000437 O=C(/C=C/c1ccccc1)C2CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D20 compound treatment 0.639 0.46072 0.4007 0.655 0.42863 0.3666 0.727 0.51619 0.4551 0.7057 0.996 1277973 TimTec1_000438 CCC(C)NC(=O)c1ccc(OC(=O)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D21 compound treatment -0.974 -1.1523 -1.0022 -0.547 -0.77337 -0.6614 -0.844 -1.0548 -0.93 -1.4974 -0.9859 1511267 TimTec1_000439 COc1ccc(OCc2c(C#N)c3ccccc3n2C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D22 compound treatment 1.099 0.92072 0.7645 0.759 0.53263 0.4555 0.888 0.67719 0.5971 1.0491 0.9789 1736813 TimTec1_000440 CC(NC(=O)c1ccccc1OC(=O)C)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D23 mock treatment 0.532 0.35372 0.3076 0.524 0.29763 0.2545 0.597 0.38619 0.3405 0.5212 0.9931 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 D24 mock treatment 0.795 0.61672 0.5364 -0.147 -0.37337 -0.3193 0.134 -0.076807 -0.0677 0.0862 0.1373 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E01 compound treatment 0.376 0.19772 0.172 1.429 1.2026 0.854 2.041 1.8302 1.0817 1.2168 0.8761 1576550 TimTec1_000441 Brc1ccc(cc1)S(=O)(=O)N2CCCc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E02 compound treatment 1.095 0.91672 0.7626 1.0 0.77363 0.6616 2.272 2.0612 1.1363 1.4783 0.9726 1538091 TimTec1_000442 CCOc1ccc(NC(=O)CC(C)Cc2cc(C)cc(C)c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E03 compound treatment 4.911 4.7327 1.4679 4.573 4.3466 1.4019 4.803 4.5922 1.4694 2.5053 0.9998 1380584 TimTec1_000443 Cc1ccc(o1)c2cc(C(=O)O)c3ccccc3n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E04 compound treatment -0.544 -0.72228 -0.6282 -0.27 -0.49637 -0.4245 -0.202 -0.41281 -0.364 -0.8179 -0.9725 1384234 TimTec1_000444 Cc1onc(c1C(=O)NCc2ccc(F)cc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E05 compound treatment -0.595 -0.77328 -0.6725 -0.685 -0.91137 -0.7794 -0.626 -0.83681 -0.7378 -1.2643 -0.9982 3210388 TimTec1_000445 Cc1nn(c(O)c1/C=C/2\SC(=S)N(Cc3ccccc3)C2=O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E06 compound treatment 0.807 0.62872 0.5468 0.535 0.30863 0.2639 0.757 0.54619 0.4816 0.7461 0.9628 1727240 TimTec1_000446 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)C3CCCO3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E07 compound treatment -0.92 -1.0983 -0.9552 -1.247 -1.4734 -1.2601 -1.398 -1.6088 -1.4185 -2.0979 -0.9876 1282347 TimTec1_000447 O=C(COCC(=O)c1ccccc1)Sc2nc3ccccc3s2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E08 compound treatment -0.902 -1.0803 -0.9395 -0.976 -1.2024 -1.0283 -1.202 -1.4128 -1.2456 -1.8553 -0.9929 1626029 TimTec1_000448 CC(NC(=O)c1ccccc1)C(=O)NN 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E09 compound treatment 0.371 0.19272 0.1676 -0.034 -0.26037 -0.2227 -0.119 -0.32981 -0.2908 -0.1997 -0.4957 3081750 TimTec1_000449 Cc1ccc(OCc2nn(C)c3ccccc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E10 compound treatment 2.553 2.3747 1.1942 1.42 1.1936 0.8506 1.806 1.5952 1.0178 1.7681 0.9907 3081752 TimTec1_000450 Cn1ncc(Br)c1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E11 compound treatment -0.819 -0.99728 -0.8673 -0.757 -0.98337 -0.841 -1.133 -1.3438 -1.1848 -1.6704 -0.9871 1483987 TimTec1_000451 O=C(Cc1nc2ccccc2[nH]1)Oc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E12 compound treatment -0.381 -0.55928 -0.4864 -0.311 -0.53737 -0.4596 -0.365 -0.57581 -0.5077 -0.8393 -0.9992 1161165 TimTec1_000452 OC(=O)c1cc2cccc(c2cc1O)S(=O)(=O)NCC=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E13 compound treatment 0.481 0.30272 0.2633 0.483 0.25663 0.2195 0.137 -0.073807 -0.0651 0.2411 0.6912 3081755 TimTec1_000453 O=C(N/C=N\c1cccnc1)C2COc3ccccc3O2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E14 compound treatment 0.613 0.43472 0.3781 0.587 0.36063 0.3084 1.391 1.1802 0.8771 0.9027 0.8994 1290467 TimTec1_000454 CCCc1nc(c(NC)o1)S(=O)(=O)c2ccc(C)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E15 compound treatment -0.266 -0.44428 -0.3864 0.429 0.20263 0.1733 0.085 -0.12581 -0.1109 -0.1871 -0.4273 1210563 TimTec1_000455 Cc1cc(C)c(c(C)c1)n2cccc2CN 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E16 compound treatment 0.001 -0.17728 -0.1542 0.884 0.65763 0.5624 1.008 0.79719 0.7002 0.6399 0.7023 1600581 TimTec1_000456 O=C(NCc1ccc2OCOc2c1)c3cccc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E17 compound treatment -0.951 -1.1293 -0.9822 -1.16 -1.3864 -1.1857 -0.816 -1.0268 -0.9053 -1.7743 -0.9934 3210389 TimTec1_000457 Clc1ccccc1c2ccc(/C=C/3\SC(=S)N(CC4CCCO4)C3=O)o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E18 compound treatment 0.561 0.38272 0.3329 0.621 0.39463 0.3375 0.626 0.41519 0.3661 0.5984 0.9991 1166878 TimTec1_000458 O=C(NCc1cccc2ccccc12)C(c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E19 compound treatment 0.398 0.21972 0.1911 0.382 0.15563 0.1331 0.87 0.65919 0.5812 0.5227 0.8349 1409245 TimTec1_000459 Clc1ccc(OCC(=O)OCC2CCCN3CCCCC23)c(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E20 compound treatment -3.115 -3.2933 -2.8642 -3.595 -3.8214 -3.2681 -2.624 -2.8348 -2.4994 -4.9835 -0.9941 1120094 TimTec1_000460 Cc1ccc(CSc2nnc(N)s2)c(C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E21 compound treatment 1.625 1.4467 0.9702 2.35 2.1236 1.1105 1.326 1.1152 0.8509 1.6925 0.9942 1262423 TimTec1_000461 O=C1CCC(=O)N1OCC2CCCN3CCCCC23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E22 compound treatment -1.239 -1.4173 -1.2326 -0.634 -0.86037 -0.7358 -1.106 -1.3168 -1.161 -1.8068 -0.9786 3210390 TimTec1_000462 COc1ccc(cc1)c2nnc(SCC(=O)CSc3nnc([nH]3)c4ccc(OC)cc4)[nH]2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E23 mock treatment 0.525 0.34672 0.3015 0.441 0.21463 0.1836 0.757 0.54619 0.4816 0.5581 0.9347 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 E24 mock treatment 0.441 0.26272 0.2285 0.481 0.25463 0.2178 0.45 0.23919 0.2109 0.3794 0.9995 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F01 compound treatment 0.672 0.49372 0.4294 0.64 0.41363 0.3537 0.902 0.69119 0.6094 0.804 0.9743 3081761 TimTec1_000463 C(Sc1nnc(c2ccco2)n1c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F02 compound treatment 0.663 0.48472 0.4216 0.463 0.23663 0.2024 1.102 0.89119 0.7491 0.7927 0.8977 1189560 TimTec1_000464 O=C(NCCc1c[nH]c2ccccc12)C3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F03 compound treatment 0.179 7.1752E-4 6.0E-4 1.857 1.6306 0.992 2.176 1.9652 1.1145 1.2165 0.8154 3210512 TimTec1_000465 COc1ccc(cc1COc2cccc(Cl)c2)C3C4C(NN=C4C)OC(=C3C#N)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F04 compound treatment -0.011 -0.18928 -0.1646 0.033 -0.19337 -0.1654 0.011 -0.19981 -0.1762 -0.2922 -0.9995 3081764 TimTec1_000466 O=c1/c(=C/c2ccc(cc2)N3CCOCC3)/sc4nc5ccccc5n14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F05 compound treatment -0.756 -0.93428 -0.8126 -0.816 -1.0424 -0.8915 -0.638 -0.84881 -0.7484 -1.4159 -0.9974 1511275 TimTec1_000467 CCOC(=O)C1=C(NC(=O)c2cccs2)C(CC=C)C(=S)S1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F06 compound treatment -0.487 -0.66528 -0.5786 -0.654 -0.88037 -0.7529 -0.254 -0.46481 -0.4098 -1.0054 -0.9721 1440881 TimTec1_000468 O=C(CNS(=O)(=O)c1ccccc1)Oc2ccc3ccc(=O)oc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F07 compound treatment 0.255 0.076718 0.0667 0.018 -0.20837 -0.1782 0.758 0.54719 0.4825 0.2142 0.413 3210513 TimTec1_000469 Cc1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c(=O)n(c3ccccc3)n1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F08 compound treatment 0.281 0.10272 0.0893 0.035 -0.19137 -0.1637 0.11 -0.10081 -0.0889 -0.0942 -0.4562 1518488 TimTec1_000470 CCOC(=O)N1CCN(CC1)C(=O)c2ccc3nc(c4ccccc4)c(nc3c2)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F09 compound treatment 1.247 1.0687 0.8314 0.888 0.66163 0.5658 0.805 0.59419 0.5239 1.1091 0.9781 1338448 TimTec1_000471 O=C(CCc1ccccc1)Nc2cccc(NC(=O)CCc3ccccc3)n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F10 compound treatment 0.259 0.080718 0.0702 0.594 0.36763 0.3144 0.183 -0.027807 -0.0245 0.2079 0.6435 1388176 TimTec1_000472 O=C(N1CCCCC1)c2cccc(c2)S(=O)(=O)N3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F11 compound treatment 1.131 0.95272 0.7797 1.604 1.3776 0.9155 1.022 0.81119 0.7077 1.3873 0.9943 1550208 TimTec1_000473 Nc1nc(N)c2sc(Nc3ccccc3)c(C#N)c2n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F12 compound treatment -0.618 -0.79628 -0.6925 -0.634 -0.86037 -0.7358 1.043 0.83219 0.7189 -0.4096 -0.3303 1706746 TimTec1_000474 O=C(NCc1ccco1)c2ccccc2C(=O)c3ncc[nH]3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F13 compound treatment 0.614 0.43572 0.3789 0.482 0.25563 0.2186 0.364 0.15319 0.1351 0.423 0.9238 1726053 TimTec1_000475 NC(=O)c1c(SCC#N)nc(cc1c2ccc(F)cc2)C3CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F14 compound treatment 0.872 0.69372 0.6033 0.473 0.24663 0.2109 0.653 0.44219 0.3899 0.6952 0.9286 3081820 TimTec1_000476 COC1(OC)N=C(N)C2(C#N)C3CCC(C=C3)C12C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F15 compound treatment 0.178 -2.8248E-4 -2.0E-4 1.687 1.4606 0.942 1.526 1.3152 0.9275 1.0792 0.8164 1570113 TimTec1_000477 CNC(=S)N(Cc1ccc(OC)cc1OC)c2ccc(cc2)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F16 compound treatment 0.626 0.44772 0.3894 0.593 0.36663 0.3135 0.762 0.55119 0.486 0.6864 0.9845 1573637 TimTec1_000478 C[N+]12CCCCC2C(COC(=O)c3ccccn3)CCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F17 compound treatment 0.001 -0.17728 -0.1542 0.295 0.06863 0.0587 0.281 0.070193 0.0619 -0.0194 -0.1101 3210514 TimTec1_000479 Cc1ccc(cc1)C(=O)CC(NCCN2CCOCC2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F18 compound treatment 0.173 -0.0052825 -0.0046 0.565 0.33863 0.2896 0.081 -0.12981 -0.1144 0.0985 0.3162 2120076 TimTec1_000480 Cl/C(=N\c1ccccc1)/c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F19 compound treatment 1.57 1.3917 0.9523 0.959 0.73263 0.6266 1.288 1.0772 0.8349 1.3936 0.9863 3081824 TimTec1_000481 CCN(CC)C(=O)c1ccc[n+](CC(=O)N)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F20 compound treatment 0.283 0.10472 0.0911 -0.056 -0.28237 -0.2415 -0.246 -0.45681 -0.4028 -0.3194 -0.6676 1381433 TimTec1_000482 CC(=O)Nc1ccc(cc1)C(=O)N(CC#N)CC#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F21 compound treatment 2.465 2.2867 1.1776 1.19 0.96363 0.7555 0.801 0.59019 0.5204 1.4165 0.9489 1233063 TimTec1_000483 Cc1cc(=O)oc2ccc(OCC(=O)N3CCOCC3)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F22 compound treatment -0.125 -0.30328 -0.2638 -0.004 -0.23037 -0.197 0.061 -0.14981 -0.1321 -0.3423 -0.9649 1243176 TimTec1_000484 CC(=O)Oc1ccccc1C(=O)NC(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F23 mock treatment 0.549 0.37072 0.3224 0.934 0.70763 0.6052 0.262 0.051193 0.0451 0.5616 0.8172 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 F24 mock treatment -0.891 -1.0693 -0.93 -0.839 -1.0654 -0.9111 -0.875 -1.0858 -0.9573 -1.6157 -0.9998 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G01 compound treatment 0.51 0.33172 0.2885 0.463 0.23663 0.2024 0.895 0.68419 0.6032 0.6317 0.9042 1705462 TimTec1_000485 CC(=O)Nc1ccc2NC(C3CC=CC3c2c1)c4cccc(Cl)c4Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G02 compound treatment 0.503 0.32472 0.2824 2.784 2.5576 1.1913 2.132 1.9212 1.1041 1.4883 0.9027 1202595 TimTec1_000486 Cc1cc(C)cc(CC(CC(=O)O)C(=O)NCc2ccccc2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G03 compound treatment 3.534 3.3557 1.3388 1.931 1.7046 1.0121 2.259 2.0482 1.1334 2.0117 0.9933 1578135 TimTec1_000487 COc1ccc(OC)c(NC(=O)c2cccnc2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G04 compound treatment 0.79 0.61172 0.532 0.227 6.3003E-4 5.0E-4 0.838 0.62719 0.553 0.6267 0.8167 3081828 TimTec1_000488 FC(F)(F)c1ccccc1NC(=O)c2cnccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G05 compound treatment 0.651 0.47272 0.4111 0.461 0.23463 0.2007 0.534 0.32319 0.285 0.5177 0.9606 3210515 TimTec1_000489 CCOC(=O)C1(NC(=S)N2CCOCC2)Sc3cc(C)ccc3NC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G06 compound treatment 0.867 0.68872 0.599 1.576 1.3496 0.9061 1.717 1.5062 0.9909 1.4411 0.9801 1293037 TimTec1_000490 COc1ccc(NC(=O)c2cc(nc3ccccc23)c4cccs4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G07 compound treatment -1.639 -1.8173 -1.5805 -1.684 -1.9104 -1.6338 -1.736 -1.9468 -1.7165 -2.8468 -0.9994 3210516 TimTec1_000491 O=C(Cc1ccccc1)Sc2ncn[nH]2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G08 compound treatment -0.925 -1.1033 -0.9595 -1.37 -1.5964 -1.3653 -1.31 -1.5208 -1.3409 -2.1164 -0.9886 3210517 TimTec1_000492 CCOC(=O)c1cnn2c(cc(nc12)c3ccc(OC)cc3)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G09 compound treatment -0.077 -0.25528 -0.222 0.034 -0.19237 -0.1645 -0.346 -0.55681 -0.4909 -0.5066 -0.8993 3081831 TimTec1_000493 Oc1ccc(Cn2nc(c3ccc(O)cc3)c4ccccc24)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G10 compound treatment -0.376 -0.55428 -0.4821 -0.548 -0.77437 -0.6623 -0.567 -0.77781 -0.6858 -1.0566 -0.9891 1071560 TimTec1_000494 CCOC(=O)c1sc(N)c(C(=O)OCC)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G11 compound treatment -0.699 -0.87728 -0.763 -1.187 -1.4134 -1.2087 -0.743 -0.95381 -0.841 -1.6239 -0.9792 3210518 TimTec1_000495 Cn1nc(c2ccc(Cl)cc2)c3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G12 compound treatment -0.371 -0.54928 -0.4777 0.071 -0.15537 -0.1329 -0.256 -0.46681 -0.4116 -0.5901 -0.9158 1169828 TimTec1_000496 Cn1nc(cc1C(=O)N2CCOCC2)C(=O)N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G13 compound treatment 0.124 -0.054282 -0.0472 0.013 -0.21337 -0.1825 0.076 -0.13481 -0.1189 -0.2012 -0.9031 1636675 TimTec1_000497 O=C(Sc1cccc2ncccc12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G14 compound treatment 1.378 1.1997 0.8841 1.876 1.6496 0.9973 1.652 1.4412 0.9703 1.6464 0.9987 1539302 TimTec1_000498 CCCc1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G15 compound treatment 0.333 0.15472 0.1346 0.094 -0.13237 -0.1132 0.466 0.25519 0.225 0.1422 0.4981 1391849 TimTec1_000499 Fc1ccccc1C(=O)NC2CCC(CC2)NC(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G16 compound treatment 0.658 0.47972 0.4172 1.328 1.1016 0.8146 0.859 0.64819 0.5715 1.0412 0.9649 3210519 TimTec1_000500 COc1ccccc1OCCNC(=O)c2ccc3CCc4cccc2c43 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G17 compound treatment -0.115 -0.29328 -0.2551 0.303 0.07663 0.0655 0.065 -0.14581 -0.1286 -0.1836 -0.6267 3081837 TimTec1_000501 COCCN1C(=O)/C(=C\2/C(=O)N(OC)c3ccccc23)/SC1=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G18 compound treatment 0.185 0.0067175 0.0058 0.43 0.20363 0.1741 0.485 0.27419 0.2418 0.2435 0.8171 1286375 TimTec1_000502 O=C(NCc1cccc2ccccc12)C3(CC4CC5CC(C4)C3)C5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G19 compound treatment -0.23 -0.40828 -0.3551 -0.234 -0.46037 -0.3937 -0.033 -0.24381 -0.215 -0.5564 -0.9726 1364575 TimTec1_000503 NCCC(=O)OCC1CCCN2CCCCC12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G20 compound treatment -0.783 -0.96128 -0.836 -1.104 -1.3304 -1.1378 -0.865 -1.0758 -0.9485 -1.6872 -0.9919 3081904 TimTec1_000504 Cc1ccc(CSc2nc3ccccc3s2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G21 compound treatment 1.552 1.3737 0.9463 1.373 1.1466 0.8326 2.256 2.0452 1.1328 1.681 0.992 1216012 TimTec1_000505 O=C(COCC1CCCN2CCCCC12)Oc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G22 compound treatment 0.652 0.47372 0.412 0.146 -0.08037 -0.0687 0.851 0.64019 0.5644 0.5241 0.7463 1654975 TimTec1_000506 O=C(CSCC(=O)c1ccc-2c(Cc3ccccc32)c1)Nc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G23 mock treatment 0.417 0.23872 0.2076 0.524 0.29763 0.2545 0.572 0.36119 0.3185 0.4507 0.9851 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 G24 mock treatment 0.331 0.15272 0.1328 0.024 -0.20237 -0.1731 0.577 0.36619 0.3229 0.1632 0.4187 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H01 compound treatment -0.236 -0.41428 -0.3603 -0.249 -0.47537 -0.4065 -0.248 -0.45881 -0.4045 -0.6763 -0.9985 3081906 TimTec1_000507 C(Sc1nc2ccccc2s1)c3cccc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H02 compound treatment 1.331 1.1527 0.8658 1.533 1.3066 0.8915 1.657 1.4462 0.9719 1.5757 0.9988 1631930 TimTec1_000508 COc1ccc(cc1OC)c2nnc(o2)c3ccc(cc3)S(=O)(=O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H03 compound treatment 3.932 3.7537 1.3826 4.2 3.9736 1.3687 6.049 5.8382 1.553 2.4851 0.9983 1266410 TimTec1_000509 NC1=C(C#N)C(C(=C(N)S1)C#N)c2ccncc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H04 compound treatment -0.125 -0.30328 -0.2638 -1.058 -1.2844 -1.0984 -0.6 -0.81081 -0.7149 -1.1992 -0.897 1442167 TimTec1_000510 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NCc2ccc3OCOc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H05 compound treatment 0.25 0.071718 0.0624 0.465 0.23863 0.2041 0.52 0.30919 0.2726 0.3112 0.899 3210520 TimTec1_000511 Clc1ccc(c2ccc(/C=C(\NC(=O)c3ccccc3)/C(=O)N4CCCC4)o2)c(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H06 compound treatment 0.278 0.099718 0.0867 -0.068 -0.29437 -0.2518 0.262 0.051193 0.0451 -0.0692 -0.2563 1738071 TimTec1_000512 COc1ccccc1N2C(=O)c3ccc(cc3C2=O)c4nc5cc(Cl)ccc5c(=O)o4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H07 compound treatment -0.979 -1.1573 -1.0065 -0.388 -0.61437 -0.5254 -1.176 -1.3868 -1.2227 -1.5904 -0.9531 1329849 TimTec1_000513 O=C(Nc1ccc(Oc2ccccc2)cc1)C3CCCO3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H08 compound treatment -0.887 -1.0653 -0.9265 -0.711 -0.93737 -0.8017 -0.566 -0.77681 -0.6849 -1.3932 -0.9926 1630279 TimTec1_000514 C(N1CCN(Cc2ccccc2)C1c3ccc4OCOc4c3)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H09 compound treatment -0.442 -0.62028 -0.5395 -0.448 -0.67437 -0.5767 -0.403 -0.61381 -0.5412 -0.9569 -0.9995 1681726 TimTec1_000515 NC(=O)C1C(C(=C(N)NC1=S)C#N)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H10 compound treatment -0.358 -0.53628 -0.4664 -0.336 -0.56237 -0.481 -0.617 -0.82781 -0.7299 -0.9683 -0.9774 1578391 TimTec1_000516 CC(=O)OC1(CC(CN(C1)C(C)(C)C)C(C)(C)C)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H11 compound treatment -0.331 -0.50928 -0.4429 -0.207 -0.43337 -0.3706 -1.052 -1.2628 -1.1134 -1.1125 -0.887 1698115 TimTec1_000517 Brc1ccc(Nc2nc(cs2)c3ccc(cc3)S(=O)(=O)N4CCCCC4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H12 compound treatment -0.671 -0.84928 -0.7386 -0.694 -0.92037 -0.7871 -0.575 -0.78581 -0.6928 -1.2809 -0.9986 1204133 TimTec1_000518 O=S(=O)(N1CCN(CC1)C(c2ccccc2)c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H13 compound treatment 2.79 2.6117 1.2352 2.676 2.4496 1.1728 2.26 2.0492 1.1336 2.0448 0.9994 1427336 TimTec1_000519 CC(C)N1CCC2(CC1)C(=C(N)NC(=C2C#N)S)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H14 compound treatment -0.171 -0.34928 -0.3038 0.276 0.04963 0.0424 0.162 -0.048807 -0.043 -0.1757 -0.5673 1552647 TimTec1_000520 Cn1c(CN2CCCCC2)c(C#N)c3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H15 compound treatment 1.281 1.1027 0.8456 1.142 0.91563 0.7332 1.78 1.5692 1.0101 1.4947 0.9914 1575250 TimTec1_000521 COc1cccc(CN(C(=S)NCc2ccccc2)c3ccc(F)c(Cl)c3)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H16 compound treatment -0.445 -0.62328 -0.5421 -0.617 -0.84337 -0.7213 0.008 -0.20281 -0.1788 -0.8326 -0.9052 1570436 TimTec1_000522 Oc1ccccc1C(=O)OCC2CCCN3CCCCC23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H17 compound treatment 0.216 0.037718 0.0328 -0.105 -0.33137 -0.2834 -0.089 -0.29981 -0.2643 -0.2973 -0.7644 3210637 TimTec1_000523 OC(=O)C(CC(=O)c1ccc(Br)cc1)NCCc2cc3ccccc3[nH]2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H18 compound treatment 2.536 2.3577 1.191 2.971 2.7446 1.2211 2.731 2.5202 1.2265 2.1008 0.9999 1321027 TimTec1_000524 CCc1cccc(C)c1NC(=O)c2ccc(OC(=O)C)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H19 compound treatment 1.77 1.5917 1.0142 2.023 1.7966 1.0358 2.043 1.8322 1.0822 1.8084 0.9996 1312477 TimTec1_000525 CC1=C(C(C(=C(S)N1)C#N)c2ccncc2)C(=O)Nc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H20 compound treatment 0.504 0.32572 0.2833 0.285 0.05863 0.0501 0.383 0.17219 0.1518 0.2802 0.8613 1393948 TimTec1_000526 CCCNC(=O)c1ccc(NC(=O)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H21 compound treatment -0.753 -0.93128 -0.8099 -0.434 -0.66037 -0.5648 -0.629 -0.83981 -0.7404 -1.2212 -0.9895 1298760 TimTec1_000527 O=C(NCc1ccc2OCOc2c1)C3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H22 compound treatment -0.05 -0.22828 -0.1985 -0.088 -0.31437 -0.2689 0.337 0.12619 0.1113 -0.2056 -0.5837 1374460 TimTec1_000528 CC(=O)Oc1ccccc1C(=O)N2CCc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H23 mock treatment 0.759 0.58072 0.5051 0.335 0.10863 0.0929 1.243 1.0322 0.8154 0.816 0.8468 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 H24 mock treatment 0.075 -0.10328 -0.0898 -0.275 -0.50137 -0.4288 -0.037 -0.24781 -0.2185 -0.4256 -0.8693 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I01 compound treatment 0.41 0.23172 0.2015 0.429 0.20263 0.1733 0.465 0.25419 0.2241 0.3458 0.9946 1566570 TimTec1_000529 O=C(N1CCc2c([nH]c3ccccc23)C1c4ccccc4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I02 compound treatment 0.194 0.015718 0.0137 0.413 0.18663 0.1596 0.495 0.28419 0.2506 0.2447 0.8228 1193846 TimTec1_000530 OC(=O)CCc1cn(CCC(=O)O)cn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I03 compound treatment -0.061 -0.23928 -0.2081 0.068 -0.15837 -0.1354 1.786 1.5752 1.0119 0.3859 0.3703 1083948 TimTec1_000531 Clc1ccc(NC(=O)Cc2ccccc2)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I04 compound treatment -1.122 -1.3003 -1.1309 -0.798 -1.0244 -0.8761 -0.901 -1.1118 -0.9803 -1.7247 -0.9945 1450798 TimTec1_000532 CCOc1ccccc1C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I05 compound treatment -0.057 -0.23528 -0.2046 -0.129 -0.35537 -0.3039 -0.019 -0.22981 -0.2026 -0.4106 -0.9807 3210638 TimTec1_000533 CCOC(=O)c1c(NC(=O)CN2C(=O)S/C(=C/c3ccc(F)cc3)/C2=O)sc4CCCCc14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I06 compound treatment 0.236 0.057718 0.0502 0.451 0.22463 0.1921 0.25 0.039193 0.0346 0.1598 0.7931 1441802 TimTec1_000534 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4ccccc4)C(=O)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I07 compound treatment -0.22 -0.39828 -0.3464 -0.554 -0.78037 -0.6674 -0.367 -0.57781 -0.5094 -0.8794 -0.9683 3210639 TimTec1_000535 COc1ccc(CC(=O)Sc2nc3ccccc3s2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I08 compound treatment -0.196 -0.37428 -0.3255 -0.306 -0.53237 -0.4553 0.072 -0.13881 -0.1224 -0.5215 -0.9102 1043205 TimTec1_000536 COc1ccc2Sc3ccccc3Nc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I09 compound treatment -0.047 -0.22528 -0.1959 -0.123 -0.34937 -0.2988 -0.17 -0.38081 -0.3358 -0.4795 -0.9779 1647938 TimTec1_000537 O=C(c1ccccc1)c2ccccc2OCc3nc4ccccc4s3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I10 compound treatment -0.946 -1.1243 -0.9778 -0.523 -0.74937 -0.6409 -1.08 -1.2908 -1.1381 -1.5916 -0.9755 1583677 TimTec1_000538 COC(=O)c1c(N)sc2CC(CCc12)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I11 compound treatment 0.917 0.73872 0.6425 -0.194 -0.42037 -0.3595 0.219 0.008193 0.0072 0.1675 0.2276 3210640 TimTec1_000539 OC(=O)c1ccccc1OCC(=O)N2CCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I12 compound treatment -2.055 -2.2333 -1.9423 -2.136 -2.3624 -2.0204 -1.905 -2.1158 -1.8655 -3.3649 -0.9995 3081983 TimTec1_000540 Fc1ccc(CC(=O)Oc2ccccc2F)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I13 compound treatment -0.143 -0.32128 -0.2794 -0.132 -0.35837 -0.3065 -0.023 -0.23381 -0.2061 -0.4573 -0.9874 1530773 TimTec1_000541 Clc1c(sc2ccccc12)C(=O)NC3CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I14 compound treatment -0.136 -0.31428 -0.2733 0.011 -0.21537 -0.1842 0.262 0.051193 0.0451 -0.2381 -0.7157 1155672 TimTec1_000542 O=C(N(C1CCCC1)C2CCCC2)c3cccc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I15 compound treatment 2.158 1.9797 1.1135 1.458 1.2316 0.8647 1.887 1.6762 1.0409 1.7431 0.9947 1319420 TimTec1_000543 Cc1cc2OCCn2c(=O)c1C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I16 compound treatment 0.086 -0.092282 -0.0803 0.347 0.12063 0.1032 0.112 -0.098807 -0.0871 -0.0371 -0.236 3210641 TimTec1_000544 CC(C)c1ccc(C)cc1OCCNC(=O)Nc2ccc(Br)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I17 compound treatment 0.1 -0.078282 -0.0681 -0.101 -0.32737 -0.28 0.055 -0.15581 -0.1374 -0.2803 -0.878 3081987 TimTec1_000545 Cc1cccc(c1)N2CCC(=N2)/N=C/N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I18 compound treatment 0.5 0.32172 0.2798 0.306 0.07963 0.0681 0.442 0.23119 0.2038 0.3185 0.9029 1266605 TimTec1_000546 O=C(NCc1ccc2OCOc2c1)C3(CC4CC5CC(C4)C3)C5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I19 compound treatment 2.439 2.2607 1.1726 4.175 3.9486 1.3663 1.719 1.5082 0.9916 2.0383 0.9917 1545215 TimTec1_000547 O=C(CCN1C(=O)CCC1=O)OCC2CCCN3CCCCC23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I20 compound treatment -0.627 -0.80528 -0.7004 -0.824 -1.0504 -0.8983 -0.966 -1.1768 -1.0376 -1.522 -0.9878 3210642 TimTec1_000548 CC(Sc1nnnn1c2ccccc2)C(=O)Nc3c(C)cc(C)cc3C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I21 compound treatment 1.384 1.2057 0.8864 0.536 0.30963 0.2648 0.967 0.75619 0.6667 1.0496 0.9204 1121440 TimTec1_000549 OCCN1CC2CC(C1)c3cccc(=O)n3C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I22 compound treatment 0.28 0.10172 0.0885 -0.007 -0.23337 -0.1996 0.157 -0.053807 -0.0474 -0.0915 -0.4098 1565244 TimTec1_000550 O=C(CSC(c1ccccc1)c2ccccc2)Nc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I23 mock treatment 0.902 0.72372 0.6294 0.964 0.73763 0.6308 0.783 0.57219 0.5045 1.0189 0.995 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 I24 mock treatment 0.696 0.51772 0.4503 0.41 0.18363 0.157 0.585 0.37419 0.3299 0.5411 0.9332 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J01 compound treatment -0.08 -0.25828 -0.2246 -0.05 -0.27637 -0.2364 -0.043 -0.25381 -0.2238 -0.3953 -0.9997 3081991 TimTec1_000551 C(Sc1nc2ccccc2o1)c3cccc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J02 compound treatment 0.12 -0.058282 -0.0507 1.142 0.91563 0.7332 1.32 1.1092 0.8484 0.8839 0.7874 1373763 TimTec1_000552 CCOc1cc(ccc1OC)C(=S)N2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J03 compound treatment 7.357 7.1787 1.6024 5.744 5.5176 1.4848 5.561 5.3502 1.5236 2.6621 0.9995 1655707 TimTec1_000553 CCOC(=O)c1cccc(c1)c2ccc(o2)C3C4C(OC(=C3C#N)N)c5ccccc5OC4=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J04 compound treatment -0.264 -0.44228 -0.3847 -0.151 -0.37737 -0.3227 0.0 -0.21081 -0.1859 -0.5157 -0.9632 3210643 TimTec1_000554 Cc1nc2ccccc2c(=O)n1/N=C/c3ccsc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J05 compound treatment 2.509 2.3307 1.186 2.256 2.0296 1.0904 0.069 -0.14181 -0.125 1.2421 0.7687 1122674 TimTec1_000555 CCOC(=O)C1=C(NC(=S)NC1C)C2CCC=CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J06 compound treatment 0.488 0.30972 0.2694 1.434 1.2076 0.8559 0.234 0.023193 0.0204 0.6615 0.737 1230190 TimTec1_000556 CC(=O)Oc1ccc2nc(CN3C(=O)c4ccccc4C3=O)oc(=O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J07 compound treatment 1.823 1.6447 1.0292 1.31 1.0836 0.8073 2.075 1.8642 1.0902 1.6897 0.9923 1236736 TimTec1_000557 O=C(Oc1ccccc1)[C@@H]2[C@@H](c3ccoc3)C(C#N)(C#N)[C@H]4C=Cc5ccccc5N24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J08 compound treatment -1.22 -1.3983 -1.2161 -1.27 -1.4964 -1.2797 -0.955 -1.1658 -1.0279 -2.0344 -0.9959 1297872 TimTec1_000558 CC(C)OC(=O)Oc1ccc2oc(=O)sc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J09 compound treatment 0.208 0.029718 0.0258 -0.307 -0.53337 -0.4561 -0.692 -0.90281 -0.796 -0.708 -0.7714 1481447 TimTec1_000559 CC(O)(C#Cc1ccccc1)c2ccc(N3CCCCC3)c(F)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J10 compound treatment 1.466 1.2877 0.9166 1.294 1.0676 0.8007 1.762 1.5512 1.0047 1.5715 0.9958 1391128 TimTec1_000560 CC1(C)CC(=O)c2cc(c3ccccc3)n(c2C1)c4ccc(cc4)S(=O)(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J11 compound treatment -0.908 -1.0863 -0.9448 -1.263 -1.4894 -1.2737 -0.77 -0.98081 -0.8648 -1.7801 -0.9855 3210645 TimTec1_000561 FC(F)(F)c1cccc(NCn2nc(oc2=S)c3ccccc3)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J12 compound treatment 0.153 -0.025282 -0.022 0.133 -0.09337 -0.0799 0.451 0.24019 0.2118 0.0635 0.2791 1726909 TimTec1_000562 Clc1ccc(cc1)C(=O)NCc2ccc3OCOc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J13 compound treatment 0.691 0.51272 0.4459 0.925 0.69863 0.5975 0.855 0.64419 0.568 0.9303 0.9926 1416599 TimTec1_000563 NC1=C(C#N)C2=CCNCC2C(c3ccccc3)C1(C#N)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J14 compound treatment 0.734 0.55572 0.4833 0.313 0.08663 0.0741 0.915 0.70419 0.6209 0.6803 0.8608 3210646 TimTec1_000564 CCCc1cc2c(=O)c(c3ccc4OCCOc4c3)c(oc2c(C=N(C)C)c1O)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J15 compound treatment 1.975 1.7967 1.0696 1.682 1.4556 0.9405 2.12 1.9092 1.1012 1.7963 0.9978 1693767 TimTec1_000565 CNC(=S)N(Cc1ccc(OC)cc1OC)c2ccc(I)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J16 compound treatment 0.018 -0.16028 -0.1394 0.133 -0.09337 -0.0799 0.138 -0.072807 -0.0642 -0.1636 -0.9459 1775537 TimTec1_000566 Cc1ccccc1C(=O)OCC2CCCN3CCCCC23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J17 compound treatment 0.544 0.36572 0.3181 0.5 0.27363 0.234 0.314 0.10319 0.091 0.3713 0.9162 3082061 TimTec1_000567 Cc1ccc(cc1)C(=O)CC(NCCc2c[nH]c3ccccc23)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J18 compound treatment 0.038 -0.14028 -0.122 0.768 0.54163 0.4632 0.587 0.37619 0.3317 0.3885 0.6668 1438042 TimTec1_000568 CCN(C(=O)c1ccc(OC(=O)C)cc1)c2ccccc2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J19 compound treatment 0.22 0.041718 0.0363 -0.339 -0.56537 -0.4835 -0.143 -0.35381 -0.3119 -0.4383 -0.7602 1030998 TimTec1_000569 CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J20 compound treatment -0.183 -0.36128 -0.3142 -0.007 -0.23337 -0.1996 -0.262 -0.47281 -0.4169 -0.5373 -0.9614 2085724 TimTec1_000570 CCc1cccc(C)c1NC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J21 compound treatment 0.256 0.077718 0.0676 0.765 0.53863 0.4606 0.384 0.17319 0.1527 0.3931 0.8024 1132592 TimTec1_000571 Clc1ccc(Cl)c(c1)S(=O)(=O)n2ccnc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J22 compound treatment 0.575 0.39672 0.345 0.414 0.18763 0.1605 0.514 0.30319 0.2673 0.4462 0.9595 1473958 TimTec1_000572 CC(=O)Oc1ccccc1C(=O)NCc2ccc(C)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J23 mock treatment 0.426 0.24772 0.2154 0.651 0.42463 0.3632 0.638 0.42719 0.3766 0.5515 0.9747 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 J24 mock treatment -1.344 -1.5223 -1.3239 -0.749 -0.97537 -0.8342 -1.221 -1.4318 -1.2624 -1.9748 -0.9822 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K01 compound treatment 0.808 0.62972 0.5477 0.559 0.33263 0.2845 0.5 0.28919 0.255 0.6276 0.94 1711757 TimTec1_000573 Clc1c(sc2ccccc12)C(=O)N3CCc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K02 compound treatment 0.554 0.37572 0.3268 0.823 0.59663 0.5103 0.724 0.51319 0.4525 0.7445 0.9845 3082065 TimTec1_000574 C(=N/c1nc2ccccc2[nH]1)\N(c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K03 compound treatment -0.48 -0.65828 -0.5725 0.222 -0.00437 -0.0037 -0.431 -0.64181 -0.5659 -0.6594 -0.8192 1572077 TimTec1_000575 O=C(NCCN1CCOCC1)c2ccc(cc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K04 compound treatment 0.062 -0.11628 -0.1011 0.953 0.72663 0.6214 1.522 1.3112 0.9261 0.8351 0.7457 1453184 TimTec1_000576 CCC(C(=O)Nc1c(C)n(C)n(c2ccccc2)c1=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K05 compound treatment 0.787 0.60872 0.5294 0.74 0.51363 0.4393 0.675 0.46419 0.4093 0.7956 0.9939 1610602 TimTec1_000577 Cc1cccc2nc(Cn3ccccc3=O)cn12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K06 compound treatment 0.297 0.11872 0.1033 0.0 -0.22637 -0.1936 0.412 0.20119 0.1774 0.0503 0.1781 3082068 TimTec1_000578 Clc1ccc(cc1Cl)C(=O)N2CCc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K07 compound treatment -0.379 -0.55728 -0.4847 -1.027 -1.2534 -1.0719 -0.663 -0.87381 -0.7704 -1.3435 -0.9554 1335233 TimTec1_000579 COc1ccc(CC(=O)Sc2nc3ccccc3o2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K08 compound treatment -0.193 -0.37128 -0.3229 -0.284 -0.51037 -0.4365 -0.089 -0.29981 -0.2643 -0.591 -0.9788 1575168 TimTec1_000580 COC(=O)c1ccc(CSc2nc3ccccc3s2)o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K09 compound treatment -0.144 -0.32228 -0.2803 -0.335 -0.56137 -0.4801 -0.195 -0.40581 -0.3578 -0.6456 -0.9765 1544044 TimTec1_000581 Cc1c([nH]c2ccccc12)c3ccccc3OC(=O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K10 compound treatment -1.075 -1.2533 -1.09 -1.115 -1.3414 -1.1472 -0.487 -0.69781 -0.6152 -1.6468 -0.97 1742152 TimTec1_000582 CC(C)(C)C1CCc2c(C#N)c(N)sc2C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K11 compound treatment -1.243 -1.4213 -1.2361 -1.225 -1.4514 -1.2412 -1.357 -1.5678 -1.3823 -2.2284 -0.9986 1582197 TimTec1_000583 CC(C)COc1ccc(OCC(C)C)c(N)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K12 compound treatment -1.082 -1.2603 -1.0961 -0.683 -0.90937 -0.7777 -1.672 -1.8828 -1.66 -2.0403 -0.9552 3210777 TimTec1_000584 Cc1cccc(OC(=O)Cc2ccc(F)cc2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K13 compound treatment 1.442 1.2637 0.9079 0.917 0.69063 0.5906 1.378 1.1672 0.872 1.3686 0.9843 1222918 TimTec1_000585 O=C(NC1CCC(CC2CCC(CC2)NC(=O)c3cccnc3)CC1)c4cccnc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K14 compound treatment -1.235 -1.4133 -1.2291 -1.843 -2.0694 -1.7698 -1.656 -1.8668 -1.6459 -2.6817 -0.989 1594065 TimTec1_000586 O=C(NCc1ccco1)C(c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K15 compound treatment 0.526 0.34772 0.3024 -0.264 -0.49037 -0.4194 -0.167 -0.37781 -0.3331 -0.2598 -0.4225 1561515 TimTec1_000587 CCOC(=O)c1cnc(nc1NCc2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K16 compound treatment 0.609 0.43072 0.3746 0.089 -0.13737 -0.1175 0.387 0.17619 0.1553 0.2381 0.564 1376512 TimTec1_000588 O=C(CSCc1ccccc1)NCc2ccc3OCOc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K17 compound treatment 1.257 1.0787 0.8356 1.778 1.5516 0.9695 1.929 1.7182 1.0524 1.6497 0.9956 3081162 TimTec1_000589 OCCN(CCO)/C=N/C1=NN(CC1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K18 compound treatment 0.519 0.34072 0.2963 0.021 -0.20537 -0.1756 0.684 0.47319 0.4172 0.3106 0.574 1454649 TimTec1_000590 Clc1ccc(CCNC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K19 compound treatment 0.056 -0.12228 -0.1064 0.099 -0.12737 -0.1089 -0.341 -0.55181 -0.4865 -0.4052 -0.7948 1521681 TimTec1_000591 O=C(CNC(=O)c1ccccc1)OCC2CCCN3CCCCC23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K20 compound treatment 0.141 -0.037282 -0.0324 -0.433 -0.65937 -0.5639 -0.184 -0.39481 -0.3481 -0.5453 -0.8218 1335587 TimTec1_000592 O=C(CSc1cccc2cccnc12)NCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K21 compound treatment 1.478 1.2997 0.9208 1.65 1.4236 0.9304 1.518 1.3072 0.9247 1.6027 1.0 1610318 TimTec1_000593 CC(O)CN1CCCCC1c2cccnc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K22 compound treatment 0.556 0.37772 0.3285 1.188 0.96163 0.7546 0.601 0.39019 0.344 0.8239 0.9237 1566510 TimTec1_000594 O=C(CSCC(=O)Nc1ccccc1Oc2ccccc2)Nc3ccc4ccccc4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K23 mock treatment -0.203 -0.38128 -0.3316 -0.223 -0.44937 -0.3843 0.244 0.033193 0.0293 -0.3964 -0.7797 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 K24 mock treatment 0.186 0.0077175 0.0067 0.341 0.11463 0.098 0.025 -0.18581 -0.1638 -0.0341 -0.1785 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L01 compound treatment 1.332 1.1537 0.8662 2.007 1.7806 1.0318 1.938 1.7272 1.0548 1.7048 0.9964 1594804 TimTec1_000595 O=C(CSc1nc(c[nH]1)c2ccccc2)c3ccc(cc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L02 compound treatment 0.342 0.16372 0.1424 0.622 0.39563 0.3384 0.785 0.57419 0.5063 0.5698 0.9112 1439459 TimTec1_000596 CC(=C1C2C=CC1C3C2C(=O)N(Cc4cccnc4)C3=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L03 compound treatment 2.261 2.0827 1.1362 1.463 1.2366 0.8666 1.763 1.5522 1.005 1.7365 0.994 3081167 TimTec1_000597 Cc1[nH]nc(O)c1C(C(C#N)C#N)c2ccncc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L04 compound treatment -0.203 -0.38128 -0.3316 -1.112 -1.3384 -1.1446 -0.74 -0.95081 -0.8383 -1.3363 -0.9172 1273129 TimTec1_000598 CCc1[nH]c(=S)c(C#N)c(c2ccccc2)c1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L05 compound treatment 0.089 -0.089282 -0.0777 -0.043 -0.26937 -0.2304 -0.121 -0.33181 -0.2925 -0.3467 -0.9116 3081169 TimTec1_000599 CN1C(=O)/C(=C/2\SC(=S)N(CC3CCCO3)C2=O)/c4ccccc14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L06 compound treatment 0.299 0.12072 0.105 0.233 0.00663 0.0057 0.945 0.73419 0.6473 0.4376 0.6673 1050772 TimTec1_000600 COc1cccc(c1)c2nnc(o2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L07 compound treatment 0.1 -0.078282 -0.0681 -0.338 -0.56437 -0.4827 -0.139 -0.34981 -0.3084 -0.496 -0.86 3081170 TimTec1_000601 CN(C)c1ccc(cc1)c2oncc2C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L08 compound treatment 0.683 0.50472 0.439 0.046 -0.18037 -0.1543 0.073 -0.13781 -0.1215 0.0942 0.1959 1311113 TimTec1_000602 O=C(N1CCCCC1)c2cccc(c2)N3C(=O)c4ccccc4C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L09 compound treatment -0.564 -0.74228 -0.6456 -0.777 -1.0034 -0.8581 -0.515 -0.72581 -0.6399 -1.2376 -0.9901 1490753 TimTec1_000603 CC(O)(C#CC1(CC2CC3CC(C2)C1)C3)c4cccs4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L10 compound treatment 0.253 0.074718 0.065 0.189 -0.03737 -0.032 0.38 0.16919 0.1492 0.1052 0.6344 1577974 TimTec1_000604 O=C(NC1CCCCC1)C2CCCN2C(=O)Oc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L11 compound treatment -0.631 -0.80928 -0.7038 -0.1 -0.32637 -0.2791 -0.405 -0.61581 -0.5429 -0.881 -0.9456 1352134 TimTec1_000605 Cc1ccc(Nc2nc(cs2)c3ccc(cc3)S(=O)(=O)N4CCCC4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L12 compound treatment -0.699 -0.87728 -0.763 -0.537 -0.76337 -0.6529 -0.18 -0.39081 -0.3446 -1.0164 -0.9574 1230716 TimTec1_000606 Fc1ccc(cc1F)C(=O)OCC2CCCN3CCCCC23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L13 compound treatment 0.753 0.57472 0.4998 2.471 2.2446 1.1348 2.507 2.2962 1.1851 1.628 0.9491 1741888 TimTec1_000607 Cn1c2OC(=C(C#N)C(c3ccccc3)c2c(=O)n(C)c1=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L14 compound treatment -0.168 -0.34628 -0.3012 -0.312 -0.53837 -0.4604 0.024 -0.18681 -0.1647 -0.5348 -0.9312 1654001 TimTec1_000608 O=c1oc2ccccc2cc1c3ccc4OCOc4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L15 compound treatment 1.055 0.87672 0.7429 0.726 0.49963 0.4273 1.269 1.0582 0.8268 1.1529 0.9682 3210778 TimTec1_000609 CC(C)(C)c1ccc(cc1)C(=O)CC(NCc2ccccc2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L16 compound treatment -0.175 -0.35328 -0.3073 0.333 0.10663 0.0912 -0.659 -0.86981 -0.7669 -0.5675 -0.6828 1345015 TimTec1_000610 CC(O)CN1CC2CC(C1)c3cccc(=O)n3C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L17 compound treatment 0.712 0.53372 0.4642 0.571 0.34463 0.2947 0.702 0.49119 0.4331 0.6882 0.9833 3210779 TimTec1_000611 CS/C(=N\C#N)/Nc1ccc(Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L18 compound treatment 2.931 2.7527 1.2575 3.575 3.3486 1.3025 3.186 2.9752 1.2981 2.2275 0.9999 1173928 TimTec1_000612 CC(=O)Oc1ccc(cc1)C(=O)N2CCc3ccccc3C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L19 compound treatment -0.105 -0.28328 -0.2464 0.142 -0.08437 -0.0722 0.35 0.13919 0.1227 -0.113 -0.3973 3382 TimTec1_000613 Cc1c(CCO)sc[n+]1Cc2cnc(C)nc2N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L20 compound treatment 0.754 0.57572 0.5007 0.584 0.35763 0.3059 0.634 0.42319 0.3731 0.6811 0.9795 3210780 TimTec1_000614 COc1ccc(CNC(=O)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L21 compound treatment -2.066 -2.2443 -1.9519 -1.377 -1.6034 -1.3712 -2.15 -2.3608 -2.0815 -3.1203 -0.9856 1705753 TimTec1_000615 CC1(OCCO1)c2ccc3noc(c4ccccc4)c3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L22 compound treatment 0.177 -0.0012825 -0.0011 0.156 -0.07037 -0.0602 0.232 0.021193 0.0187 -0.0246 -0.3903 1592926 TimTec1_000616 CC(C)(C)c1ccc(cc1)C(=O)N(CC#N)CC#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L23 mock treatment 1.0 0.82172 0.7147 1.013 0.78663 0.6686 0.646 0.43519 0.3837 1.0201 0.9705 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 L24 mock treatment 0.565 0.38672 0.3363 0.196 -0.03037 -0.026 0.075 -0.13581 -0.1197 0.1101 0.3075 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M01 compound treatment -0.118 -0.29628 -0.2577 0.14 -0.08637 -0.0739 0.216 0.005193 0.0046 -0.1888 -0.7041 1026530 TimTec1_000617 Cc1cccc(c1)C(=O)N2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M02 compound treatment -0.805 -0.98328 -0.8552 -1.304 -1.5304 -1.3088 -1.29 -1.5008 -1.3232 -2.0133 -0.983 3081201 TimTec1_000618 COCn1nc(oc1=S)c2ccccc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M03 compound treatment 0.012 -0.16628 -0.1446 0.107 -0.11937 -0.1021 -0.279 -0.48981 -0.4319 -0.3918 -0.8394 1048496 TimTec1_000619 Cc1ccccc1NC(=O)Cc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M04 compound treatment -0.822 -1.0003 -0.87 -1.032 -1.2584 -1.0762 -0.859 -1.0698 -0.9432 -1.6682 -0.9961 1139431 TimTec1_000620 CCC(Oc1ccccc1)C(=O)Nc2sc3CCCCc3c2C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M05 compound treatment -0.013 -0.19128 -0.1664 0.257 0.03063 0.0262 0.132 -0.078807 -0.0695 -0.121 -0.6644 3081204 TimTec1_000621 O=C(NCSc1nc2ccccc2s1)c3ccco3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M06 compound treatment 1.918 1.7397 1.0549 1.936 1.7096 1.0134 1.178 0.96719 0.7858 1.6478 0.9924 3081205 TimTec1_000622 COC(=O)c1c(I)cnn1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M07 compound treatment 0.258 0.079718 0.0693 0.392 0.16563 0.1417 0.634 0.42319 0.3731 0.3372 0.8325 3210781 TimTec1_000623 C(/N=C/c1cccnc1)c2ccc3OCOc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M08 compound treatment -1.333 -1.5113 -1.3144 -1.979 -2.2054 -1.8861 -1.537 -1.7478 -1.541 -2.7375 -0.9891 1442529 TimTec1_000624 Cc1c(cccc1C(=O)c2ccccc2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M09 compound treatment -0.521 -0.69928 -0.6082 -0.521 -0.74737 -0.6392 -0.94 -1.1508 -1.0146 -1.306 -0.9713 1549357 TimTec1_000625 COc1c(O)cc2CCCC(=O)Cc2c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M10 compound treatment -1.349 -1.5273 -1.3283 -1.552 -1.7784 -1.5209 -1.417 -1.6278 -1.4352 -2.4736 -0.9985 1364990 TimTec1_000626 CC(C)OC(=O)c1c(N)sc2CC(C)CCc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M11 compound treatment -2.379 -2.5573 -2.2241 -1.304 -1.5304 -1.3088 -1.247 -1.4578 -1.2853 -2.7818 -0.9649 1248596 TimTec1_000627 O=C(Cc1ccccc1)Sc2nc3ccccc3[nH]2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M12 compound treatment -3.693 -3.8713 -3.3669 -3.856 -4.0824 -3.4913 -3.607 -3.8178 -3.3661 -5.903 -0.9999 3210782 TimTec1_000628 NNC(=O)CCCNc1ccc(Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M13 compound treatment 0.36 0.18172 0.158 0.165 -0.06137 -0.0525 0.176 -0.034807 -0.0307 0.0432 0.2553 1664419 TimTec1_000629 O=C(Nc1ccc(Cc2ccc(NC(=O)C3CC3)cc2)cc1)C4CC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M14 compound treatment -0.203 -0.38128 -0.3316 0.176 -0.05037 -0.0431 -0.483 -0.69381 -0.6117 -0.5695 -0.8169 3081210 TimTec1_000630 COc1cccc(OCCNC(=O)c2cccc3ccccc23)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M15 compound treatment 0.896 0.71772 0.6242 1.448 1.2216 0.8611 1.162 0.95119 0.7783 1.3069 0.9916 1630369 TimTec1_000631 C(Cc1ccco1)C2=NCCn3cccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M16 compound treatment -0.319 -0.49728 -0.4325 -0.327 -0.55337 -0.4733 -0.186 -0.39681 -0.3499 -0.7249 -0.9926 3210783 TimTec1_000632 CC1CC(CC(C)(C)C1)NC(=O)c2ccc(Br)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M17 compound treatment 0.816 0.63772 0.5546 0.459 0.23263 0.199 0.702 0.49119 0.4331 0.6851 0.9369 2106961 TimTec1_000633 O=S(=O)(Nc1nc2ccccc2nc1[n+]3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M18 compound treatment -0.27 -0.44828 -0.3899 -0.229 -0.45537 -0.3894 0.01 -0.20081 -0.177 -0.5522 -0.954 1408031 TimTec1_000634 O=C(NCc1ccc2OCOc2c1)c3cc4ccccc4o3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M19 compound treatment 3.468 3.2897 1.3308 4.3 4.0736 1.378 3.413 3.2022 1.3288 2.3311 0.9999 1186272 TimTec1_000635 O=C(OCC1CCCN2CCCCC12)C3CCNCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M20 compound treatment -0.7 -0.87828 -0.7639 -1.04 -1.2664 -1.083 -0.463 -0.67381 -0.5941 -1.4093 -0.9703 3210784 TimTec1_000636 S(C(c1ccccc1)c2ccccc2)c3ccccn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M21 compound treatment -1.107 -1.2853 -1.1178 -2.019 -2.2454 -1.9203 -1.615 -1.8258 -1.6098 -2.6835 -0.978 1230906 TimTec1_000637 Brc1cccc(c1)C(=O)NCC2CCCN3CCCCC23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M22 compound treatment 0.047 -0.13128 -0.1142 0.267 0.04063 0.0347 0.177 -0.033807 -0.0298 -0.0631 -0.5127 3081216 TimTec1_000638 COc1ccc(cc1)c2nnc(SCc3ccc(F)cc3)n2c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M23 mock treatment 0.376 0.19772 0.172 0.688 0.46163 0.3948 0.535 0.32419 0.2858 0.4922 0.9524 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 M24 mock treatment 0.244 0.065718 0.0572 0.38 0.15363 0.1314 0.553 0.34219 0.3017 0.283 0.8474 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N01 compound treatment 1.805 1.6267 1.0241 2.495 2.2686 1.1395 2.041 1.8302 1.0817 1.8737 0.9991 3210785 TimTec1_000639 O=C(CSc1ccccn1)NCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N02 compound treatment 0.047 -0.13128 -0.1142 -0.018 -0.24437 -0.209 0.069 -0.14181 -0.125 -0.2588 -0.9621 3081217 TimTec1_000640 CC1CC(C)CN(C1)S(=O)(=O)c2ccc(Cl)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N03 compound treatment 0.548 0.36972 0.3215 0.528 0.30163 0.258 0.356 0.14519 0.128 0.4085 0.9463 3210786 TimTec1_000641 Cc1ccc2nc(oc2c1)C3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N04 compound treatment 0.545 0.36672 0.3189 0.509 0.28263 0.2417 1.154 0.94319 0.7745 0.7709 0.8842 1304545 TimTec1_000642 CC1(O)N(CCc2ccccc2)C(=O)OC31CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N05 compound treatment 0.404 0.22572 0.1963 0.343 0.11663 0.0997 0.081 -0.12981 -0.1144 0.1048 0.4225 3081220 TimTec1_000643 CN1C(=O)/C(=c/2\sc3nc(nn3c2=O)c4ccccc4)/c5ccccc15 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N06 compound treatment -0.741 -0.91928 -0.7995 0.594 0.36763 0.3144 0.654 0.44319 0.3908 -0.0545 -0.0577 1284486 TimTec1_000644 CC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N07 compound treatment -0.074 -0.25228 -0.2194 -0.244 -0.47037 -0.4023 0.284 0.073193 0.0645 -0.3217 -0.6951 1505391 TimTec1_000645 CC(Oc1ccccc1OC(=O)C)c2nn(C(=O)C)c3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N08 compound treatment -0.408 -0.58628 -0.5099 0.652 0.42563 0.364 0.125 -0.085807 -0.0757 -0.1279 -0.2027 3210905 TimTec1_000646 OCCCn/1c(cs\c1=N/c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N09 compound treatment 1.184 1.0057 0.8039 0.984 0.75763 0.6479 0.899 0.68819 0.6068 1.1886 0.9924 3210906 TimTec1_000647 CSc1nc(N)nc(SCC(=O)Nc2ccccc2)c1C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N10 compound treatment 0.32 0.14172 0.1233 0.427 0.20063 0.1716 0.398 0.18719 0.165 0.2655 0.9904 1155124 TimTec1_000648 CC(C)CC(C(=O)N)C1=NC(C)(C)Cc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N11 compound treatment -0.391 -0.56928 -0.4951 -0.088 -0.31437 -0.2689 -0.545 -0.75581 -0.6664 -0.8258 -0.9463 1713559 TimTec1_000649 CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N12 compound treatment -0.279 -0.45728 -0.3977 -0.214 -0.44037 -0.3766 -0.287 -0.49781 -0.4389 -0.7005 -0.998 3081224 TimTec1_000650 CC(=C)C1CCC2(C)OC(=O)N(Cc3ccccc3)C12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N13 compound treatment 0.065 -0.11328 -0.0985 0.175 -0.05137 -0.0439 0.143 -0.067807 -0.0598 -0.1168 -0.9467 1489806 TimTec1_000651 Clc1ccc(cc1)C2=CC(c3ccccc3)n4ncnc4N2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N14 compound treatment 1.623 1.4447 0.9696 0.684 0.45763 0.3914 1.075 0.86419 0.7355 1.2104 0.9468 1607919 TimTec1_000652 CC(C)C(=O)OCC1CCCN2CCCCC12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N15 compound treatment -0.367 -0.54528 -0.4742 -0.411 -0.63737 -0.5451 -0.578 -0.78881 -0.6955 -0.99 -0.9872 3081227 TimTec1_000653 Oc1ccccc1/C=N/c2ncc(cc2Cl)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N16 compound treatment 0.528 0.34972 0.3042 0.555 0.32863 0.2811 0.531 0.32019 0.2823 0.5009 0.9993 1250530 TimTec1_000654 Cc1ccc(C)c(NC(=O)CC(Cc2ccccc2)C(=O)O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N17 compound treatment -0.029 -0.20728 -0.1803 -0.02 -0.24637 -0.2107 -0.107 -0.31781 -0.2802 -0.3875 -0.983 3081228 TimTec1_000655 CS/C(=N\C#N)/Nc1ccc(C)c(C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N18 compound treatment 0.31 0.13172 0.1146 0.561 0.33463 0.2862 0.495 0.28419 0.2506 0.376 0.9466 3210907 TimTec1_000656 CCN(CC)C(=O)c1ccc(OC(=O)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N19 compound treatment 0.7 0.52172 0.4537 0.986 0.75963 0.6497 1.27 1.0592 0.8272 1.1146 0.973 2709 TimTec1_000657 Cc1ncc(CO)c(CO)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N20 compound treatment -0.04 -0.21828 -0.1898 -0.047 -0.27337 -0.2338 0.552 0.34119 0.3008 -0.0709 -0.1666 3081230 TimTec1_000658 CCN(Cc1ccccc1)C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N21 compound treatment -0.545 -0.72328 -0.629 -0.915 -1.1414 -0.9761 -0.398 -0.60881 -0.5368 -1.2367 -0.9667 3210908 TimTec1_000659 FC(F)(F)c1nc2ccccc2nc1c3cccc(Cl)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N22 compound treatment -0.688 -0.86628 -0.7534 -0.165 -0.39137 -0.3347 -0.44 -0.65081 -0.5738 -0.9595 -0.9553 1661635 TimTec1_000660 CC(C)(C)c1ccc(cc1)C(=O)NCCN2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N23 mock treatment 0.527 0.34872 0.3033 0.544 0.31763 0.2716 0.409 0.19819 0.1747 0.4328 0.9769 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 N24 mock treatment -0.854 -1.0323 -0.8978 -0.807 -1.0334 -0.8838 -1.012 -1.2228 -1.0781 -1.651 -0.9957 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O01 compound treatment 0.297 0.11872 0.1033 0.387 0.16063 0.1374 0.755 0.54419 0.4798 0.4159 0.8161 1674716 TimTec1_000661 COc1ccc(CC(=O)N2CCN(CC2)c3ccccc3OC)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O02 compound treatment 0.881 0.70272 0.6112 1.079 0.85263 0.7026 1.335 1.1242 0.8546 1.2519 0.9905 1336284 TimTec1_000662 COc1c2CC(Oc2nc3ccccc13)C(C)(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O03 compound treatment 1.012 0.83372 0.7209 1.41 1.1836 0.8468 1.016 0.80519 0.7045 1.3119 0.9965 1432196 TimTec1_000663 O=C(Cc1ccccc1)NCCN2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O04 compound treatment 0.272 0.093718 0.0815 0.902 0.67563 0.5778 0.843 0.63219 0.5574 0.7025 0.8705 1552779 TimTec1_000664 CCC(C(=O)Nc1cccc(NC(=O)C)c1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O05 compound treatment 1.35 1.1717 0.8733 1.936 1.7096 1.0134 2.223 2.0122 1.1253 1.739 0.9948 3210909 TimTec1_000665 CC(C)(C)/N=C/1\OC(NC(=S)N1c2ccccc2)(c3ccccc3)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O06 compound treatment -0.552 -0.73028 -0.6351 -1.075 -1.3014 -1.113 -1.15 -1.3608 -1.1998 -1.702 -0.9695 3081248 TimTec1_000666 Cn1ncc(Br)c1C(=O)NN 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O07 compound treatment -1.193 -1.3713 -1.1926 -1.115 -1.3414 -1.1472 -1.07 -1.2808 -1.1293 -2.0029 -0.9997 1391171 TimTec1_000667 O=C(Cc1ccccc1)SC2=NCCS2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O08 compound treatment -0.675 -0.85328 -0.7421 -0.72 -0.94637 -0.8094 -0.885 -1.0958 -0.9662 -1.4535 -0.9938 1548144 TimTec1_000668 Nc1ccccc1N2C(=O)c3ccccc3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O09 compound treatment 1.111 0.93272 0.7702 0.715 0.48863 0.4179 1.285 1.0742 0.8336 1.1673 0.9651 1262651 TimTec1_000669 OC(=O)c1ccccc1OCc2ccc3ccccc3n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O10 compound treatment 0.296 0.11772 0.1024 0.808 0.58163 0.4974 0.781 0.57019 0.5027 0.6365 0.8908 1660487 TimTec1_000670 Cc1cc(Nc2ccccc2)nc(Nc3ccccc3)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O11 compound treatment -0.575 -0.75328 -0.6551 -0.413 -0.63937 -0.5468 -0.027 -0.23781 -0.2097 -0.815 -0.9275 3210910 TimTec1_000671 N#Cc1cnoc1N2CCCc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O12 compound treatment -0.021 -0.19928 -0.1733 0.208 -0.01837 -0.0157 0.036 -0.17481 -0.1541 -0.1981 -0.8523 1484966 TimTec1_000672 CN1CCN(CC(O)COc2ccc3ccccc3c2)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O13 compound treatment 0.457 0.27872 0.2424 0.192 -0.03437 -0.0294 0.482 0.27119 0.2391 0.261 0.7638 1229967 TimTec1_000673 COc1ccc2nc(C)cc(N3CCOCC3)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O14 compound treatment 0.475 0.29672 0.2581 0.272 0.04563 0.039 0.348 0.13719 0.121 0.2414 0.839 3210911 TimTec1_000674 Cc1ccc(OCCNC(=O)c2ccc(cc2)C(C)(C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O15 compound treatment 0.183 0.0047175 0.0041 0.171 -0.05537 -0.0474 0.343 0.13219 0.1166 0.0423 0.3362 1008172 TimTec1_000675 O=C(N(C1CCCCC1)C2CCCCC2)c3cccnc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O16 compound treatment 0.169 -0.0092825 -0.0081 -0.507 -0.73337 -0.6272 0.51 0.29919 0.2638 -0.2145 -0.3152 1563007 TimTec1_000676 CS(=O)(=O)NCc1cccc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O17 compound treatment -0.732 -0.91028 -0.7917 -0.843 -1.0694 -0.9145 -0.294 -0.50481 -0.4451 -1.2421 -0.9637 3210912 TimTec1_000677 CC1=NN(C(=O)C1/C=C/2\SC(=S)N(CC3CCCO3)C2=O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O18 compound treatment 0.714 0.53572 0.4659 1.066 0.83963 0.696 1.47 1.2592 0.9072 1.1946 0.9675 1336524 TimTec1_000678 O=C(NCc1ccccn1)C(c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O19 compound treatment -0.477 -0.65528 -0.5699 -0.901 -1.1274 -0.9642 -0.437 -0.64781 -0.5712 -1.2154 -0.9668 1536621 TimTec1_000679 CC(=O)NCC1CCCN2CCCCC12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O20 compound treatment -0.524 -0.70228 -0.6108 -0.311 -0.53737 -0.4596 -0.469 -0.67981 -0.5994 -0.964 -0.9925 1425414 TimTec1_000680 CCOc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O21 compound treatment 12.773 12.595 1.7476 17.27 17.044 1.7765 9.218 9.0072 1.6835 3.0066 0.9997 3210913 TimTec1_000681 C[N+]1(CCOCC2CCC[N+]3(C)CCCCC23)CCCCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O22 compound treatment -0.443 -0.62128 -0.5403 0.369 0.14263 0.122 0.285 0.074193 0.0654 -0.2038 -0.3653 3081257 TimTec1_000682 Nc1nnc(SCC(=O)c2ccccc2)s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O23 mock treatment 0.471 0.29272 0.2546 0.129 -0.09737 -0.0833 0.391 0.18019 0.1589 0.1906 0.6121 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 O24 mock treatment 0.03 -0.14828 -0.129 0.191 -0.03537 -0.0302 0.2 -0.010807 -0.0095 -0.0974 -0.7336 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P01 compound treatment 0.585 0.40672 0.3537 0.937 0.71063 0.6077 1.311 1.1002 0.8446 1.0428 0.9488 3210914 TimTec1_000683 Cn1nnnc1SC(c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P02 compound treatment 1.6 1.4217 0.9622 1.328 1.1016 0.8146 0.476 0.26519 0.2338 1.1608 0.9053 1610147 TimTec1_000684 O=C(NC(c1ccccc1)c2ccccc2)c3cccnc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P03 compound treatment 1.69 1.5117 0.9904 1.058 0.83163 0.692 1.673 1.4622 0.9771 1.5355 0.9882 3210915 TimTec1_000685 COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P04 compound treatment -0.434 -0.61228 -0.5325 -1.971 -2.1974 -1.8792 -0.299 -0.50981 -0.4495 -1.6519 -0.8242 3210916 TimTec1_000686 CCCCS(=O)(=O)/C=C/C1C(C2CC1C=C2)S(=O)(=O)CCCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P05 compound treatment 1.966 1.7877 1.0673 1.031 0.80463 0.6781 1.406 1.1952 0.8829 1.5174 0.9839 3081261 TimTec1_000687 Cc1c(NC(=O)/C(=C/c2ccccc2)/NC(=O)c3ccc(C)cc3)c(=O)n(c4ccccc4)n1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P06 compound treatment 1.65 1.4717 0.9781 1.628 1.4016 0.9233 2.244 2.0332 1.1301 1.7502 0.9963 3210917 TimTec1_000688 CCOC(=O)CN(C1=NS(=O)(=O)c2ccccc12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P07 compound treatment 1.159 0.98072 0.7926 1.058 0.83163 0.692 1.59 1.3792 0.9497 1.4055 0.9916 1583564 TimTec1_000689 OC(=O)c1ccccc1OCC(=O)NCCN2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P08 compound treatment -0.406 -0.58428 -0.5082 -0.194 -0.42037 -0.3595 -0.192 -0.40281 -0.3551 -0.706 -0.9851 1715711 TimTec1_000690 CC(C)N(C(C)C)C(=O)c1ccc(cc1)c2nnc(o2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P09 compound treatment -0.372 -0.55028 -0.4786 -0.591 -0.81737 -0.699 -0.524 -0.73481 -0.6479 -1.0539 -0.9882 1353777 TimTec1_000691 Cc1cc2OC(=C(C#N)C(c3ccc(F)cc3)c2c(=O)o1)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P10 compound treatment 0.379 0.20072 0.1746 -0.333 -0.55937 -0.4784 -0.099 -0.30981 -0.2732 -0.3331 -0.5764 1375739 TimTec1_000692 CN(C)c1ccc(cc1)n2c(=O)c3cc4c(=O)n(c5ccc(cc5)N(C)C)c(=O)c4cc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P11 compound treatment -1.688 -1.8663 -1.6231 -1.517 -1.7434 -1.491 -1.944 -2.1548 -1.8999 -2.8948 -0.9948 1562644 TimTec1_000693 COc1ccc(CNCC2(CCCC2)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P12 compound treatment 0.107 -0.071282 -0.062 -0.043 -0.26937 -0.2304 0.254 0.043193 0.0381 -0.1468 -0.6077 1540542 TimTec1_000694 Cc1ccc(CCP(=O)(O)CCc2ccc(C)nc2)cn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P13 compound treatment 0.732 0.55372 0.4816 0.756 0.52963 0.453 1.069 0.85819 0.7324 0.9624 0.9754 1525917 TimTec1_000695 OC(=O)C(CC(=O)c1ccc(Br)cc1)SC2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P14 compound treatment 1.299 1.1207 0.853 1.593 1.3666 0.9118 1.319 1.1082 0.848 1.5085 0.9994 1646318 TimTec1_000696 O=C(Cc1ccccc1)OCC2CCCN3CCCCC23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P15 compound treatment 0.061 -0.11728 -0.102 0.582 0.35563 0.3041 0.361 0.15019 0.1324 0.1932 0.5566 3210918 TimTec1_000697 OC(=O)C(CC(=O)c1ccc(Cl)cc1)NC(c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P16 compound treatment -0.435 -0.61328 -0.5334 -1.422 -1.6484 -1.4097 -0.023 -0.23381 -0.2061 -1.2409 -0.8157 3081269 TimTec1_000698 CCCn1c(=O)n(CCC)c2c(C)cc(C)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P17 compound treatment 0.476 0.29772 0.2589 -0.284 -0.51037 -0.4365 0.189 -0.021807 -0.0192 -0.1136 -0.2237 3210919 TimTec1_000699 OC(=O)C(CC(=O)c1ccc(cc1)C2CCCCC2)N3CCN(CC3)c4ccc5OCOc5c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P18 compound treatment 1.556 1.3777 0.9477 2.945 2.7186 1.2171 2.076 1.8652 1.0904 1.8794 0.9949 3081271 TimTec1_000700 CNC(=O)c1ccc(OC(=O)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P19 compound treatment 1.616 1.4377 0.9673 1.009 0.78263 0.6664 1.073 0.86219 0.7345 1.3673 0.9869 3081273 TimTec1_000701 Cn1cc(I)c(n1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P20 compound treatment 0.072 -0.10628 -0.0924 0.051 -0.17537 -0.15 0.053 -0.15781 -0.1391 -0.2203 -0.9813 3081274 TimTec1_000702 CCN(C(=O)C)c1ccccc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P21 compound treatment -1.654 -1.8323 -1.5936 -1.488 -1.7144 -1.4662 -2.031 -2.2418 -1.9766 -2.9077 -0.9918 1207599 TimTec1_000703 Cc1ccc(cc1C)N2C(=O)c3ccc(cc3C2=O)C(=O)N(CCO)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P22 compound treatment -0.095 -0.27328 -0.2377 0.073 -0.15337 -0.1312 0.394 0.18319 0.1615 -0.1197 -0.3789 1637859 TimTec1_000704 Clc1ccc(Cl)c(c1)C(=O)N(CC#N)CC#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P23 mock treatment 0.75 0.57172 0.4972 0.464 0.23763 0.2032 0.889 0.67819 0.598 0.7496 0.9326 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2064 P24 mock treatment 0.494 0.31572 0.2746 0.319 0.09263 0.0792 0.758 0.54719 0.4825 0.4828 0.861 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A01 compound treatment -0.101 -0.27928 -0.2429 1.191 0.96463 0.7559 2.014 1.8032 1.0748 0.9167 0.686 1161050 TimTec1_002113 COc1cccc(c1)C2C(=C(N)Oc3[nH]c(=O)[nH]c(=O)c23)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A02 compound treatment 1.627 1.4487 0.9708 3.44 3.2136 1.286 3.99 3.7792 1.3956 2.1087 0.9892 3083648 TimTec1_002114 COc1ccccc1NC(=O)c2cccc(c2)N3C(=O)C4CC=CCC4C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A03 compound treatment 0.742 0.56372 0.4903 0.717 0.49063 0.4196 0.471 0.26019 0.2294 0.6578 0.9604 3209896 TimTec1_002115 COC(=O)c1ccc(NC(=S)N(C(C)C)C(C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A04 compound treatment 0.339 0.16072 0.1398 0.154 -0.07237 -0.0619 0.308 0.097193 0.0857 0.0944 0.5389 3083650 TimTec1_002116 Fc1ccccc1OC(=O)CCCC(=O)n2nnc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A05 compound treatment 1.562 1.3837 0.9497 1.125 0.89863 0.7251 1.17 0.95919 0.7821 1.4185 0.9933 3209897 TimTec1_002117 C(Nc1ccc(NCc2cccs2)cc1)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A06 compound treatment 0.153 -0.025282 -0.022 0.4 0.17363 0.1485 0.197 -0.013807 -0.0122 0.066 0.4383 3083652 TimTec1_002118 CCN(CC)C(=S)NC1CCCCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A07 compound treatment 1.832 1.6537 1.0317 1.906 1.6796 1.0054 1.803 1.5922 1.0169 1.7632 0.9999 3209898 TimTec1_002119 Cn1c(=O)c(C/2=NNC(=O)\C2=C/C=C/c3ccccc3)c(O)c4ccccc14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A08 compound treatment 0.67 0.49172 0.4277 1.255 1.0286 0.7842 1.079 0.86819 0.7375 1.1255 0.9716 1389733 TimTec1_002120 OC1(CCCCC1)c2cc(=N)sc3nc4ccccc4n23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A09 compound treatment 1.013 0.83472 0.7215 1.155 0.92863 0.7393 1.472 1.2612 0.9079 1.3676 0.9944 3209899 TimTec1_002121 Cn1c(SCc2ccccc2)nc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A10 compound treatment 4.316 4.1377 1.4194 4.198 3.9716 1.3685 4.0 3.7892 1.3966 2.4159 0.9999 3209900 TimTec1_002122 CN1C(=O)C(=Cc2ccc(o2)c3cccc(Cl)c3)C(=O)N(C)C1=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A11 compound treatment 2.319 2.1407 1.1485 0.779 0.55263 0.4726 0.508 0.29719 0.262 1.0872 0.8566 3083655 TimTec1_002123 CC(Sc1nnnn1c2ccccc2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A12 compound treatment 2.414 2.2357 1.1677 2.02 1.7936 1.0351 -0.277 -0.48781 -0.4301 1.0234 0.6323 1256717 TimTec1_002124 O=C(Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc23)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A13 compound treatment 0.339 0.16072 0.1398 0.944 0.71763 0.6137 0.828 0.61719 0.5442 0.7492 0.9004 3083658 TimTec1_002125 CCn1c(ccc1c2ccccc2)C(O)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A14 compound treatment 1.457 1.2787 0.9134 1.739 1.5126 0.9579 4.11 3.8992 1.4078 1.8932 0.9798 3209901 TimTec1_002126 CN1/C(=C/C(=S)C(C)(C)C)/Sc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A15 compound treatment 1.009 0.83072 0.7194 0.547 0.32063 0.2742 0.144 -0.066807 -0.0589 0.5396 0.6989 1429079 TimTec1_002127 O=C(CC1CCC1)Nc2ccc(Oc3ccccc3)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A16 compound treatment 0.139 -0.039282 -0.0342 0.259 0.03263 0.0279 0.012 -0.19881 -0.1753 -0.1048 -0.5799 1196328 TimTec1_002128 CC(C)CN(CC(C)C)CN1C(=O)c2ccccc2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A17 compound treatment 1.052 0.87372 0.7414 0.612 0.38563 0.3298 0.993 0.78219 0.6896 1.0166 0.9546 3083661 TimTec1_002129 Clc1ccc(CSc2n[nH]c(=O)[nH]c2=O)c(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A18 compound treatment 1.568 1.3897 0.9517 1.333 1.1066 0.8167 1.591 1.3802 0.9501 1.5695 0.9976 1702303 TimTec1_002130 COC(=O)C1CCc2sc(N)c(C(=O)OC)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A19 compound treatment 1.394 1.2157 0.8902 1.157 0.93063 0.7403 0.926 0.71519 0.6306 1.3054 0.9902 1553773 TimTec1_002131 Oc1ccccc1CNc2ccc(cc2)C3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A20 compound treatment -1.495 -1.6733 -1.4553 -1.681 -1.9074 -1.6312 -1.343 -1.5538 -1.37 -2.5729 -0.9973 3083664 TimTec1_002132 CC1CCCCC1NC(=O)c2ccccc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A21 compound treatment -0.256 -0.43428 -0.3777 -0.337 -0.56337 -0.4818 -0.324 -0.53481 -0.4715 -0.7685 -0.9945 1072652 TimTec1_002133 O=C(Nc1sc2CCCCc2c1C#N)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A22 compound treatment 1.7 1.5217 0.9935 0.706 0.47963 0.4102 0.756 0.54519 0.4807 1.0879 0.924 1225174 TimTec1_002134 Clc1ccccc1NC(=O)N(C(CC(=O)C2CC2)c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A23 mock treatment 0.409 0.23072 0.2007 0.208 -0.01837 -0.0157 0.222 0.011193 0.0099 0.1125 0.5582 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 A24 mock treatment 0.357 0.17872 0.1554 0.25 0.02363 0.0202 0.261 0.050193 0.0443 0.127 0.7795 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B01 compound treatment 0.084 -0.094282 -0.082 -0.075 -0.30137 -0.2577 0.034 -0.17681 -0.1559 -0.2861 -0.9166 3209902 TimTec1_002135 CCC(C)NC(=O)Nc1ccc(Br)cc1F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B02 mock treatment 1.404 1.2257 0.8939 1.845 1.6186 0.9887 1.656 1.4452 0.9716 1.6478 0.9991 1402072 TimTec1_002136 CC(NCc1cccs1)C2(CC3CC4CC(C3)C2)C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B03 compound treatment -0.078 -0.25628 -0.2229 0.131 -0.09537 -0.0816 0.439 0.22819 0.2012 -0.0596 -0.1916 3209903 TimTec1_002137 Cc1ccc(CCNC(=O)NC(C)(C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B04 compound treatment -0.281 -0.45928 -0.3994 -0.263 -0.48937 -0.4185 -0.049 -0.25981 -0.2291 -0.6045 -0.9715 1539581 TimTec1_002138 O=P(Cc1ccccc1)(N(CC2CCCO2)Cc3cccs3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B05 compound treatment 0.2 0.021718 0.0189 0.899 0.67263 0.5752 0.864 0.65319 0.5759 0.6755 0.8297 3083710 TimTec1_002139 Clc1ccc(NC(=O)c2ccc(CSc3ncccn3)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B06 compound treatment 2.747 2.5687 1.2281 1.55 1.3236 0.8973 3.089 2.8782 1.284 1.9684 0.9889 3209904 TimTec1_002140 O=C1OC2(CCCCC2)C(=C1)NCCOC3(CC4CC5CC(C4)C3)C5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B07 compound treatment -0.577 -0.75528 -0.6569 -0.262 -0.48837 -0.4177 0.019 -0.19181 -0.1691 -0.718 -0.9014 3083712 TimTec1_002141 CCOC(=O)c1cc(Br)ccc1OCc2ccccc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B08 compound treatment 1.182 1.0037 0.803 1.781 1.5546 0.9704 1.75 1.5392 1.0011 1.6018 0.9956 1534717 TimTec1_002142 Nc1nnnn1CC(=O)OCC(=O)Nc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B09 compound treatment -1.276 -1.4543 -1.2648 -0.957 -1.1834 -1.012 -1.494 -1.7048 -1.5031 -2.1824 -0.9876 1230328 TimTec1_002143 NNC(=O)c1nnn(c1CN2CCCCC2)c3nonc3N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B10 compound treatment 1.318 1.1397 0.8606 0.678 0.45163 0.3862 -0.014 -0.22481 -0.1982 0.6054 0.6281 3209905 TimTec1_002144 CCN(CC)C(=O)CSc1nc(N)c(C#N)c(CC(C)C)c1C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B11 compound treatment 1.317 1.1387 0.8602 -0.281 -0.50737 -0.4339 -0.106 -0.31681 -0.2793 0.0849 0.0846 1502579 TimTec1_002145 CCC(=O)Nc1cccc(c1)c2nc3ccccc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B12 compound treatment 0.904 0.72572 0.6312 0.638 0.41163 0.352 1.0 0.78919 0.6958 0.9694 0.9663 3209906 TimTec1_002146 Cc1ccc2[nH]c(=O)c(/C=N/C(CO)(CO)CO)c(O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B13 compound treatment 0.825 0.64672 0.5625 -0.265 -0.49137 -0.4202 -0.344 -0.55481 -0.4892 -0.2003 -0.2341 1455910 TimTec1_002147 O=C(CCc1ccccc1)Nc2ccc(cc2)c3nc4ccccc4o3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B14 compound treatment 1.845 1.6667 1.0353 1.678 1.4516 0.9392 1.885 1.6742 1.0403 1.7406 0.9989 3083716 TimTec1_002148 CC(NC(=S)NC(=O)c1cccs1)C2(CC3CC4CC(C3)C2)C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B15 compound treatment 0.132 -0.046282 -0.0403 1.662 1.4356 0.9342 1.08 0.86919 0.7381 0.9422 0.791 1725795 TimTec1_002149 CC(C)(C)c1ccccc1OCC(=O)NCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B16 compound treatment 0.351 0.17272 0.1502 -0.081 -0.30737 -0.2629 0.576 0.36519 0.322 0.1209 0.2734 3210019 TimTec1_002150 CCC1CC(CNC=C2C(=O)CC(C)(C)CC2=O)C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B17 compound treatment 1.667 1.4887 0.9834 1.627 1.4006 0.923 1.0 0.78919 0.6958 1.5024 0.99 1148431 TimTec1_002151 CC1CN(CC(C)O1)C(=O)c2cccc(c2)C(=O)N3CC(C)OC(C)C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B18 compound treatment 0.83 0.65172 0.5668 0.815 0.58863 0.5034 1.153 0.94219 0.774 1.0648 0.9828 3210020 TimTec1_002152 COc1ccc(CCC(=O)Nc2cccc(C)n2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B19 compound treatment 0.338 0.15972 0.1389 0.56 0.33363 0.2853 0.745 0.53419 0.471 0.5169 0.9101 1183356 TimTec1_002153 COC(=O)C(c1ccccc1)C2(O)CC(C)N(C)CC2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B20 compound treatment 0.261 0.082718 0.0719 1.5 1.2736 0.8799 0.916 0.70519 0.6218 0.9085 0.8414 3083720 TimTec1_002154 Cc1cc(O)ccc1Sc2ccc(O)cc2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B21 compound treatment 0.033 -0.14528 -0.1264 0.082 -0.14437 -0.1235 -0.402 -0.61281 -0.5403 -0.4562 -0.8025 3210021 TimTec1_002155 CC(C)C1N2C(=S)NC(C)(C)CC2(C)OC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B22 compound treatment -0.339 -0.51728 -0.4499 -0.117 -0.34337 -0.2937 0.618 0.40719 0.359 -0.222 -0.3436 1240094 TimTec1_002156 COc1ccccc1C(=O)Nc2ccc(CC#N)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B23 mock treatment 0.346 0.16772 0.1459 0.136 -0.09037 -0.0773 0.21 -8.0702E-4 -7.0E-4 0.0392 0.2374 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 B24 mock treatment 0.136 -0.042282 -0.0368 -0.073 -0.29937 -0.256 0.007 -0.20381 -0.1797 -0.2728 -0.8662 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C01 compound treatment -0.087 -0.26528 -0.2307 -0.979 -1.2054 -1.0309 -0.976 -1.1868 -1.0464 -1.3325 -0.8962 3210022 TimTec1_002157 OCCNC(=O)c1cccc(c1)C(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C02 compound treatment 0.438 0.25972 0.2259 1.977 1.7506 1.0241 2.313 2.1022 1.1453 1.3829 0.8905 3210023 TimTec1_002158 Cn1nccc1Nc2ccc(OC(=O)c3ccnn3C)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C03 compound treatment 0.838 0.65972 0.5738 -0.566 -0.79237 -0.6777 -0.377 -0.58781 -0.5183 -0.3592 -0.3494 3083722 TimTec1_002159 COC(=O)c1ccc(NC(=S)N(CC(C)C)CC(C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C04 compound treatment 2.535 2.3567 1.1908 0.858 0.63163 0.5402 2.0 1.7892 1.0712 1.6179 0.9571 3210024 TimTec1_002160 Cc1ccc(OC(=O)c2ccccc2)c(c1)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C05 compound treatment 0.39 0.21172 0.1841 0.519 0.29263 0.2503 -0.34 -0.55081 -0.4856 -0.0296 -0.0513 3083724 TimTec1_002161 OC(=O)CC(Sc1cccs1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C06 compound treatment -0.645 -0.82328 -0.716 -0.663 -0.88937 -0.7606 -0.7 -0.91081 -0.803 -1.3162 -0.9989 1038092 TimTec1_002162 Cc1ccc(O)c(c1)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C07 compound treatment 1.085 0.90672 0.7577 2.424 2.1976 1.1255 2.0 1.7892 1.0712 1.7058 0.9867 1602769 TimTec1_002163 Cc1ccc(cc1)c2nn(C3OC(CO)C(O)C3O)c(=S)o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C08 compound treatment 1.134 0.95572 0.7811 2.12 1.8936 1.0594 1.97 1.7592 1.0633 1.6766 0.9908 1372480 TimTec1_002164 OC1CC(N(C1)C(=O)Oc2ccccc2)C(=O)OCC(=O)c3ccc(cc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C09 compound treatment 1.131 0.95272 0.7797 5.425 5.1986 1.4649 1.783 1.5722 1.011 1.8796 0.9673 3083763 TimTec1_002165 Clc1ccc(cc1Cl)N2NC(=O)/C(=C/C=C/c3ccccc3)/C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C10 compound treatment 1.364 1.1857 0.8787 3.678 3.4516 1.3145 3.04 2.8292 1.2767 2.0033 0.9858 3083765 TimTec1_002166 CC1(C)CC(=O)C/C(=N\c2ccc3[nH]c(=O)[nH]c3c2)/C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C11 compound treatment 0.978 0.79972 0.6955 1.135 0.90863 0.7299 1.552 1.3412 0.9367 1.3637 0.991 3210025 TimTec1_002167 CNC(=O)c1cccc(NC(=S)NC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C12 compound treatment -1.987 -2.1653 -1.8832 -1.085 -1.3114 -1.1215 -2.0 -2.2108 -1.9492 -2.8601 -0.9751 3210026 TimTec1_002168 Clc1ccccc1C(=O)Oc2ccc3ccccc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C13 compound treatment 1.993 1.8147 1.0741 -0.088 -0.31437 -0.2689 1.845 1.6342 1.029 1.059 0.7006 1014674 TimTec1_002169 OC(=O)c1ccc([nH]1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C14 compound treatment 0.878 0.69972 0.6086 0.644 0.41763 0.3572 1.151 0.94019 0.7731 1.0039 0.9591 1322060 TimTec1_002170 COc1ccccc1C(=O)Nc2ccc(C)cc2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C15 compound treatment -0.774 -0.95228 -0.8282 -0.667 -0.89337 -0.764 0.13 -0.080807 -0.0712 -0.9604 -0.8506 3083771 TimTec1_002171 COC(=O)c1ccccc1/N=C/C=C(/O)\c2ccc(Br)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C16 compound treatment 0.619 0.44072 0.3833 1.162 0.93563 0.7426 1.705 1.4942 0.9872 1.22 0.9432 1430542 TimTec1_002172 CC(C)c1ccccc1NC(=O)c2cc3ccccc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C17 compound treatment 0.79 0.61172 0.532 0.893 0.66663 0.5701 1.185 0.97419 0.7891 1.0919 0.9842 1190438 TimTec1_002173 OC(=O)c1ccc(CNC(=O)c2cocc2C(=O)O)o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C18 compound treatment 0.024 -0.15428 -0.1342 0.097 -0.12937 -0.1106 0.019 -0.19181 -0.1691 -0.239 -0.9852 1645535 TimTec1_002174 Cc1ccccc1NC(=O)Nc2ccc(OCc3ccccc3)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C19 compound treatment -0.405 -0.58328 -0.5073 -0.048 -0.27437 -0.2346 -0.287 -0.49781 -0.4389 -0.6818 -0.9593 3210027 TimTec1_002175 Clc1ccc(cc1)C2CC(=NN2c3ccccc3)C4CC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C20 compound treatment 0.111 -0.067282 -0.0585 0.482 0.25563 0.2186 -0.146 -0.35681 -0.3146 -0.0892 -0.2302 1618185 TimTec1_002176 Cc1ccc(cc1)c2ccc(OCC(=O)NC3CCCC3)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C21 compound treatment -0.425 -0.60328 -0.5247 0.097 -0.12937 -0.1106 -0.261 -0.47181 -0.416 -0.607 -0.8944 1272849 TimTec1_002177 OC(=O)CCc1nc2ccccc2nc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C22 compound treatment 0.541 0.36272 0.3155 0.759 0.53263 0.4555 0.167 -0.043807 -0.0386 0.4228 0.7613 3210028 TimTec1_002178 C(Oc1ccc(/C=N/n2nnnc2Nc3ccccc3)cc1)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C23 mock treatment 0.815 0.63672 0.5538 0.203 -0.02337 -0.02 0.712 0.50119 0.4419 0.5633 0.7948 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 C24 mock treatment 0.083 -0.095282 -0.0829 0.212 -0.01437 -0.0123 0.51 0.29919 0.2638 0.0974 0.3518 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D01 compound treatment 0.235 0.056718 0.0493 3.98 3.7536 1.3471 1.327 1.1162 0.8513 1.2977 0.814 1308579 TimTec1_002179 COc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D02 compound treatment 0.441 0.26272 0.2285 -0.048 -0.27437 -0.2346 -0.016 -0.22681 -0.2 -0.119 -0.3101 3083776 TimTec1_002180 CCSc1nnc(C)c2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D03 compound treatment 0.143 -0.035282 -0.0307 0.474 0.24763 0.2118 0.906 0.69519 0.6129 0.4584 0.7061 3210029 TimTec1_002181 Fc1ccccc1NC(=O)CCCCc2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D04 compound treatment 1.232 1.0537 0.825 -0.273 -0.49937 -0.4271 0.593 0.38219 0.337 0.4243 0.4293 1325980 TimTec1_002182 CN1CCN(CC1)C(=S)NC(CC(=O)c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D05 compound treatment -0.757 -0.93528 -0.8134 -0.491 -0.71737 -0.6135 0.437 0.22619 0.1994 -0.7087 -0.6826 3083779 TimTec1_002183 O=C(CSC1=NCCS1)NC(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D06 compound treatment 1.957 1.7787 1.065 3.22 2.9936 1.2572 2.34 2.1292 1.1511 2.0053 0.9977 1681619 TimTec1_002184 CC1(C)CC(CC(C)(C)N1)NC(=O)c2ccc(cc2)n3cnnn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D07 compound treatment 0.852 0.67372 0.5859 1.252 1.0256 0.7829 1.962 1.7512 1.0612 1.403 0.9722 3083781 TimTec1_002185 COC(=O)c1ccc(CSc2nccn2C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D08 compound treatment 0.087 -0.091282 -0.0794 2.16 1.9336 1.0688 2.557 2.3462 1.1948 1.261 0.7857 1532072 TimTec1_002186 CCN(CC)CCN1C(=O)Cn2c(C)c(C)c3cccc1c23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D09 compound treatment 1.149 0.97072 0.788 0.478 0.25163 0.2152 0.872 0.66119 0.583 0.9158 0.9125 3083783 TimTec1_002187 Clc1ccc(/C=C/C(=O)NCC2CCCO2)c(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D10 compound treatment 3.021 2.8427 1.271 3.0 2.7736 1.2256 2.991 2.7802 1.2692 2.1742 0.9999 1189768 TimTec1_002188 CCCc1cc(O)nc(SCC(=O)NCC2(CC3CC4CC(C3)C2)C4)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D11 compound treatment 1.27 1.0917 0.841 1.82 1.5936 0.9816 1.348 1.1372 0.8599 1.5488 0.9976 1607604 TimTec1_002189 CCC(=O)Nc1cc2ccccc2cc1NC(=O)CC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D12 compound treatment 2.163 1.9847 1.1146 2.27 2.0436 1.0935 1.836 1.6252 1.0265 1.8675 0.9994 1415304 TimTec1_002190 O=C(CC(C1C(=O)NC(=S)NC1=O)c2ccccc2)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D13 compound treatment 0.57 0.39172 0.3407 1.912 1.6856 1.007 2.855 2.6442 1.2475 1.4983 0.9142 3083786 TimTec1_002191 Cn1c(SCC(=O)NN)nnc1c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D14 compound treatment 2.806 2.6277 1.2378 3.134 2.9076 1.2452 2.95 2.7392 1.2628 2.1626 1.0 1536582 TimTec1_002192 CC(=O)OC(OC(=O)C)C1(OC2C=C1)C3C2C(=O)N(C3=O)c4ccc(OC(=O)C)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D15 compound treatment 0.901 0.72272 0.6286 1.062 0.83563 0.694 1.831 1.6202 1.025 1.3554 0.9763 3083820 TimTec1_002193 FC(F)(F)Oc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D16 compound treatment 2.319 2.1407 1.1485 -0.423 -0.64937 -0.5554 0.737 0.52619 0.4639 0.6103 0.4496 3210030 TimTec1_002194 COc1ccc(cc1)C(CC(=O)O)NC(=O)Cc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D17 compound treatment 0.711 0.53272 0.4633 0.119 -0.10737 -0.0918 1.821 1.6102 1.0221 0.8046 0.7146 1372790 TimTec1_002195 Cc1cccc(N2CCN(CC2)C(=O)CN3C(=O)c4ccccc4C3=O)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D18 compound treatment 0.274 0.095718 0.0832 0.733 0.50663 0.4333 0.379 0.16819 0.1483 0.3838 0.8246 3210031 TimTec1_002196 COc1ccc(Cl)c(c1)C(=O)OCC(=O)Nc2ccc(F)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D19 compound treatment 0.564 0.38572 0.3355 0.967 0.74063 0.6334 0.626 0.41519 0.3661 0.7707 0.9576 1594222 TimTec1_002197 CCC(=O)OC1(Cc2ccc(CC)cc2)CC(C)N(C)CC1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D20 compound treatment 1.562 1.3837 0.9497 1.704 1.4776 0.9473 1.694 1.4832 0.9837 1.6632 0.9998 3083824 TimTec1_002198 S=C(NC1CCCCC1)NN2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D21 compound treatment -0.604 -0.78228 -0.6804 -0.598 -0.82437 -0.705 -0.82 -1.0308 -0.9088 -1.3246 -0.9912 1669241 TimTec1_002199 CC1(O)N(CC(=O)O)C(=O)OC21CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D22 compound treatment 3.865 3.6867 1.3757 4.528 4.3016 1.3981 3.584 3.3732 1.3501 2.381 0.9999 1421950 TimTec1_002200 Nc1ccc(CC(CCC(=O)O)C(=O)O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D23 mock treatment 0.517 0.33872 0.2946 0.45 0.22363 0.1913 0.523 0.31219 0.2753 0.4394 0.9847 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 D24 mock treatment 0.476 0.29772 0.2589 0.224 -0.00237 -0.002 0.295 0.084193 0.0742 0.1912 0.7097 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E01 compound treatment 0.861 0.68272 0.5938 0.374 0.14763 0.1263 2.096 1.8852 1.0954 1.0481 0.8369 1882539 TimTec1_002201 CCCNC(=O)c1ccccc1N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E02 compound treatment -0.068 -0.24628 -0.2142 0.605 0.37863 0.3238 1.517 1.3062 0.9243 0.5969 0.5954 1476398 TimTec1_002202 Fc1ccccc1OC(=O)CCCC(=O)Nc2cccc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E03 compound treatment 0.6 0.42172 0.3668 0.415 0.18863 0.1613 0.404 0.19319 0.1703 0.4032 0.9262 3083828 TimTec1_002203 COC(=O)c1ccc(NC(=O)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E04 compound treatment -0.634 -0.81228 -0.7065 -0.818 -1.0444 -0.8932 -0.65 -0.86081 -0.759 -1.3617 -0.995 3210032 TimTec1_002204 CC(C)(C)c1cc(Cl)cc(c1)C(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E05 compound treatment 1.364 1.1857 0.8787 1.773 1.5466 0.968 1.935 1.7242 1.054 1.6747 0.9973 1345007 TimTec1_002205 COc1ccc(OC)c(c1)S(=O)(=O)c2c(OC)ccc(OC)c2C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E06 compound treatment -0.529 -0.70728 -0.6151 -0.613 -0.83937 -0.7178 -0.49 -0.70081 -0.6179 -1.1263 -0.9973 1083599 TimTec1_002206 C1CCN(CC1)SN2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E07 compound treatment 1.215 1.0367 0.8176 0.487 0.26063 0.2229 1.323 1.1122 0.8496 1.0913 0.9094 3083830 TimTec1_002207 Nc1nnc(CSc2cccc3cccnc23)o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E08 compound treatment 0.964 0.78572 0.6833 1.447 1.2206 0.8607 0.988 0.77719 0.6852 1.2871 0.9938 1510605 TimTec1_002208 COC(=O)Nc1c(C)n(C)n(c2ccccc2)c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E09 compound treatment 1.141 0.96272 0.7843 1.155 0.92863 0.7393 0.598 0.38719 0.3414 1.0768 0.9524 3210148 TimTec1_002209 Brc1cccc(c1)N2NC(=O)/C(=C/3\C(=O)Nc4ccccc34)/C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E10 compound treatment 1.43 1.2517 0.9035 1.638 1.4116 0.9265 2.207 1.9962 1.1217 1.7042 0.9951 1411763 TimTec1_002210 CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E11 compound treatment 1.3 1.1217 0.8534 1.832 1.6056 0.985 0.976 0.76519 0.6747 1.4509 0.9887 3210149 TimTec1_002211 OCCN(CCO)CC(O)C1(CC2CC3CC(C2)C1)C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E12 compound treatment -0.685 -0.86328 -0.7508 -1.048 -1.2744 -1.0899 -1.147 -1.3578 -1.1972 -1.7539 -0.9828 1920607 TimTec1_002212 CC(C)CN(CC(C)C)C(=O)Nc1ccccc1C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E13 compound treatment -1.336 -1.5143 -1.317 -0.798 -1.0244 -0.8761 -1.302 -1.5128 -1.3338 -2.0362 -0.9841 1527966 TimTec1_002213 Cc1cc(C)cc(OCc2ccc(o2)C(=O)NN)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E14 compound treatment 0.844 0.66572 0.579 1.889 1.6626 1.0008 2.204 1.9932 1.121 1.5593 0.9683 1183896 TimTec1_002214 CN(Cc1c(C)nc2c(C)cc(C)cc2c1O)C3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E15 compound treatment 0.432 0.25372 0.2207 0.411 0.18463 0.1579 1.222 1.0112 0.806 0.6839 0.8042 3083835 TimTec1_002215 CC1(C)CC(CC(C)(C)N1)/N=C/c2ccccc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E16 compound treatment 0.699 0.52072 0.4529 0.683 0.45663 0.3905 1.233 1.0222 0.8109 0.9551 0.9479 1259208 TimTec1_002216 CC(C)CN(CC(C)C)C(=O)COc1ccc(cc1)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E17 compound treatment 2.155 1.9767 1.1128 0.563 0.33663 0.2879 2.298 2.0872 1.142 1.468 0.906 1657881 TimTec1_002217 COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E18 compound treatment 0.341 0.16272 0.1415 0.13 -0.09637 -0.0824 0.422 0.21119 0.1862 0.1416 0.5711 1561850 TimTec1_002218 O=C(Nc1ccc(cc1)C(=O)OC2CCCCC2)c3ccncc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E19 compound treatment 2.708 2.5297 1.2215 2.417 2.1906 1.1241 2.704 2.4932 1.2217 2.0596 0.9993 3210150 TimTec1_002219 COc1ccc(/C=C\2/SC(=S)N(CCC(=O)O)C2=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E20 compound treatment -0.537 -0.71528 -0.6221 -0.225 -0.45137 -0.386 -0.293 -0.50381 -0.4442 -0.8385 -0.9792 1395502 TimTec1_002220 O=C(CCc1ccccc1)Nc2ccc(cc2)C(=O)OC3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E21 compound treatment 3.273 3.0947 1.3061 1.495 1.2686 0.8781 4.0 3.7892 1.3966 2.0674 0.9825 3210151 TimTec1_002221 OC(=O)CCCNc1ncnc2ccc(Br)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E22 compound treatment 2.282 2.1037 1.1407 2.638 2.4116 1.166 2.492 2.2812 1.1822 2.0143 0.9999 1511409 TimTec1_002222 O=C1NC(=O)C(CCc2ccncc2)(CCc3ccncc3)C(=O)N1Cc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E23 mock treatment 0.547 0.36872 0.3207 0.517 0.29063 0.2486 0.292 0.081193 0.0716 0.37 0.898 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 E24 mock treatment 0.008 -0.17028 -0.1481 0.06 -0.16637 -0.1423 -0.08 -0.29081 -0.2564 -0.3157 -0.961 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F01 compound treatment -0.086 -0.26428 -0.2298 0.2 -0.02637 -0.0226 0.338 0.12719 0.1121 -0.081 -0.3154 3083870 TimTec1_002223 Cc1ccc(NC(=O)Nc2ccc(cc2)C(C)(C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F02 compound treatment 3.439 3.2607 1.3273 3.137 2.9106 1.2456 2.496 2.2852 1.183 2.1685 0.9989 3210152 TimTec1_002224 NC(=O)c1sc2NC3=C(C(c2c1N)c4ccc(Cl)cc4)C(=O)c5ccccc35 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F03 compound treatment 2.268 2.0897 1.1377 1.739 1.5126 0.9579 2.253 2.0422 1.1321 1.8635 0.997 3083874 TimTec1_002225 NC1=C(C#N)C(C(=C(N)O1)C#N)c2cc(Br)cs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F04 compound treatment 1.722 1.5437 1.0001 0.91 0.68363 0.5847 1.973 1.7622 1.0641 1.5293 0.9722 1118827 TimTec1_002226 CC(NC(=O)c1ccccc1OCC(=O)NC2(CC3CC4CC(C3)C2)C4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F05 compound treatment 0.902 0.72372 0.6294 0.978 0.75163 0.6428 0.33 0.11919 0.1051 0.7952 0.8779 3083876 TimTec1_002227 O=C(COc1ccccc1)N2CCNC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F06 compound treatment 1.745 1.5667 1.0069 2.704 2.4776 1.1777 2.04 1.8292 1.0814 1.8856 0.9979 1468407 TimTec1_002228 NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(c3ccco3)n2CC=C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F07 compound treatment -0.405 -0.58328 -0.5073 -0.191 -0.41737 -0.3569 -0.288 -0.49881 -0.4398 -0.7529 -0.9901 3083878 TimTec1_002229 COC(=O)c1ccc(COc2ccccc2Br)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F08 compound treatment 0.408 0.22972 0.1998 -0.061 -0.28737 -0.2458 -0.682 -0.89281 -0.7872 -0.481 -0.5669 3210153 TimTec1_002230 Nc1cc(=O)[nH]c(=O)n1CC2(CC3CC4CC(C3)C2)C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F09 compound treatment 0.411 0.23272 0.2024 -0.582 -0.80837 -0.6913 0.462 0.25119 0.2215 -0.1544 -0.2049 3083880 TimTec1_002231 O=C(NC1CCCCCC1)C2CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F10 compound treatment 1.136 0.95772 0.782 0.927 0.70063 0.5992 2.385 2.1742 1.1606 1.4675 0.964 1289043 TimTec1_002232 O=C(CSc1nc2ccccc2s1)NCCC3(CC4CC5CC(C4)C3)C5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F11 compound treatment 1.432 1.2537 0.9043 1.513 1.2866 0.8845 0.531 0.32019 0.2823 1.1957 0.9226 1333172 TimTec1_002233 Brc1ccc(cc1)C(=O)Nc2cccc(c2)c3nc4ccccc4o3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F12 compound treatment 1.242 1.0637 0.8292 2.435 2.2086 1.1277 2.175 1.9642 1.1143 1.7732 0.9911 1335464 TimTec1_002234 CCn1ccnc1P(=O)(N2CCOCC2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F13 compound treatment 0.299 0.12072 0.105 0.531 0.30463 0.2605 0.539 0.32819 0.2894 0.3781 0.9376 3083883 TimTec1_002235 CCN(CC)/C=C/1\SC(=S)N(C1=O)c2ccc(OC)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F14 compound treatment 3.402 3.2237 1.3227 2.231 2.0046 1.0849 2.395 2.1842 1.1626 2.0613 0.9966 3210154 TimTec1_002236 COc1cc(/C=c/2\sc3=NN=C(C(c4ccccc4)n3\c2=N\CCO)c5ccccc5)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F15 compound treatment 5.458 5.2797 1.5056 2.406 2.1796 1.1219 4.771 4.5602 1.4669 2.3639 0.9921 3083885 TimTec1_002237 COc1ccc(NC(=O)CCCOc2ccccc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F16 compound treatment 0.814 0.63572 0.5529 0.529 0.30263 0.2588 0.607 0.39619 0.3493 0.6703 0.953 3210155 TimTec1_002238 O=C(C(c1ccccc1)c2ccccc2)N3CCNC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F17 compound treatment 2.722 2.5437 1.2239 1.959 1.7326 1.0195 1.394 1.1832 0.8783 1.8023 0.9908 3210156 TimTec1_002239 Oc1ccc2ccccc2c1/C=N/c3ccc(cc3)S(=O)(=O)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F18 compound treatment -0.159 -0.33728 -0.2933 -0.297 -0.52337 -0.4476 -0.088 -0.29881 -0.2635 -0.5799 -0.9722 3083888 TimTec1_002240 CC(C)(C)c1ccc(cc1)C(=O)n2cc(Cl)cn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F19 compound treatment -0.438 -0.61628 -0.536 -0.238 -0.46437 -0.3971 0.691 0.48019 0.4234 -0.2943 -0.3725 3210157 TimTec1_002241 Cc1sc(C)c(CNc2ccccc2)c1CNc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F20 compound treatment -0.175 -0.35328 -0.3073 -0.77 -0.99637 -0.8521 -0.951 -1.1618 -1.0243 -1.2608 -0.922 3083890 TimTec1_002242 C/C=C/C(=O)c1cc(Cl)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F21 compound treatment 1.491 1.3127 0.9254 0.759 0.53263 0.4555 1.371 1.1602 0.8692 1.2991 0.9631 3083891 TimTec1_002243 CC(C)c1c(C#N)c(N)nc(SCC(=O)N)c1C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F22 compound treatment 0.127 -0.051282 -0.0446 0.133 -0.09337 -0.0799 0.847 0.63619 0.5609 0.252 0.4434 3210158 TimTec1_002244 CC(C)c1nc2c(Br)cc(Br)cc2c(=S)[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F23 mock treatment 0.54 0.36172 0.3146 0.27 0.04363 0.0373 0.364 0.15319 0.1351 0.2812 0.8164 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 F24 mock treatment 0.064 -0.11428 -0.0994 0.437 0.21063 0.1801 0.339 0.12819 0.113 0.1119 0.4766 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G01 compound treatment 1.432 1.2537 0.9043 -1.076 -1.3024 -1.1138 2.038 1.8272 1.0809 0.5031 0.2801 3210159 TimTec1_002245 O=C(Nc1ccccc1)Nc2ccccc2C(=O)N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G02 compound treatment 0.401 0.22272 0.1937 0.423 0.19663 0.1682 0.805 0.59419 0.5239 0.5114 0.8767 3083894 TimTec1_002246 CC1CCC(CC1)OC(=O)CCC(=O)Nc2ccc(Br)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G03 compound treatment 0.695 0.51672 0.4494 0.059 -0.16737 -0.1431 1.222 1.0112 0.806 0.6422 0.6876 1604712 TimTec1_002247 CNC(=O)Nc1ccc(cc1)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G04 compound treatment 1.741 1.5627 1.0057 2.118 1.8916 1.059 2.93 2.7192 1.2596 1.9193 0.9952 3083896 TimTec1_002248 CC(C)Nc1ccc(cc1)n2nc3ccccc3[n+]2[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G05 compound treatment 0.914 0.73572 0.6399 1.236 1.0096 0.7759 4.253 4.0422 1.4217 1.6382 0.9407 3210160 TimTec1_002249 COc1ccc2nc(sc2c1)/C(=N/O)/N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G06 compound treatment -0.038 -0.21628 -0.1881 -0.437 -0.66337 -0.5673 -0.497 -0.70781 -0.6241 -0.7965 -0.9217 3083961 TimTec1_002250 CC(C)(C)c1ccc(O)c(c1)C(=O)Oc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G07 compound treatment 0.571 0.39272 0.3416 -0.702 -0.92837 -0.794 -0.454 -0.66481 -0.5861 -0.5996 -0.5742 1508878 TimTec1_002251 Cc1ccc(cc1C)C(=O)COC(=O)C2C(C3CC2C=C3)C(=O)OCC(=O)c4ccc(C)c(C)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G08 compound treatment 1.788 1.6097 1.0193 3.621 3.3946 1.3079 3.33 3.1192 1.3179 2.1045 0.9936 1208353 TimTec1_002252 N#Cc1nc(oc1NCCN2CCCCC2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G09 compound treatment 0.252 0.073718 0.0641 0.898 0.67163 0.5744 0.463 0.25219 0.2224 0.497 0.8026 3210161 TimTec1_002253 CCOc1ccc(/C=C/2\NC(=S)NC2=O)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G10 compound treatment 0.798 0.61972 0.539 1.948 1.7216 1.0166 1.935 1.7242 1.054 1.5066 0.9655 3083965 TimTec1_002254 O=c/1[nH]\c(=C\c2ccco2)\c(=O)[nH]\c1=C/c3ccco3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G11 compound treatment -0.481 -0.65928 -0.5734 0.553 0.32663 0.2793 0.436 0.22519 0.1985 -0.0551 -0.0825 3210162 TimTec1_002255 CCOC(=O)C1=C(C)OC2=C(C1c3ccc(CC)s3)C(=O)CC(C)(C)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G12 compound treatment 0.563 0.38472 0.3346 -0.304 -0.53037 -0.4536 0.158 -0.052807 -0.0466 -0.0956 -0.169 1549435 TimTec1_002256 OC(=O)CNc1nc(nc2ccccc12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G13 compound treatment 0.885 0.70672 0.6146 0.266 0.03963 0.0339 0.813 0.60219 0.5309 0.681 0.8377 3210163 TimTec1_002257 Cc1cc(nc2cc(nn12)C(=O)Nc3ccccc3C(F)(F)F)c4ccc(F)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G14 compound treatment 0.225 0.046718 0.0406 0.737 0.51063 0.4367 0.329 0.11819 0.1042 0.3358 0.7448 3083968 TimTec1_002258 Brc1ccc2ncn(CC=C)c(=O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G15 compound treatment -0.191 -0.36928 -0.3212 -0.425 -0.65137 -0.5571 0.25 0.039193 0.0346 -0.4871 -0.7564 3210164 TimTec1_002259 O/C(=C/C=N/Cc1ccccc1)/c2ccc(Br)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G16 compound treatment 0.618 0.43972 0.3824 0.037 -0.18937 -0.162 0.525 0.31419 0.277 0.2872 0.5754 3083970 TimTec1_002260 CCc1ccc(OCCCC(=O)Nc2nnc[nH]2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G17 compound treatment -0.022 -0.20028 -0.1742 -0.357 -0.58337 -0.4989 -0.247 -0.45781 -0.4036 -0.6217 -0.9349 1157670 TimTec1_002261 Fc1ccc(cc1)C(=O)CNc2ccc3c(c2)oc4ccccc43 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G18 compound treatment 2.207 2.0287 1.1245 1.805 1.5786 0.9773 1.828 1.6172 1.0242 1.8048 0.9983 1710239 TimTec1_002262 CC(C)c1cccc(C)c1NC(=O)c2ccncc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G19 compound treatment -0.119 -0.29728 -0.2586 -0.28 -0.50637 -0.4331 -0.84 -1.0508 -0.9265 -0.9342 -0.8856 3210165 TimTec1_002263 S=C(N/C(=N/c1ccccc1)/c2ccccc2)Nc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G20 compound treatment 1.757 1.5787 1.0104 1.789 1.5626 0.9727 3.009 2.7982 1.2719 1.8793 0.9926 1693000 TimTec1_002264 CCS(=O)(=O)c1ccc(NC(=O)c2ccccc2)c(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G21 compound treatment -0.189 -0.36728 -0.3194 0.534 0.30763 0.2631 -0.122 -0.33281 -0.2934 -0.2019 -0.3981 1686276 TimTec1_002265 CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1NCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G22 compound treatment 0.203 0.024718 0.0215 -0.076 -0.30237 -0.2586 0.622 0.41119 0.3625 0.0724 0.1624 1208703 TimTec1_002266 CCc1ccc(cc1)C2=CC(C(C#N)C(=O)N2)c3cccc(Br)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G23 mock treatment 0.489 0.31072 0.2702 0.899 0.67263 0.5752 0.453 0.24219 0.2135 0.6114 0.9119 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 G24 mock treatment -0.008 -0.18628 -0.162 0.155 -0.07137 -0.061 0.195 -0.015807 -0.0139 -0.1368 -0.7878 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H01 compound treatment 0.994 0.81572 0.7094 3.278 3.0516 1.2651 3.864 3.6532 1.3822 1.938 0.9673 3083974 TimTec1_002267 COc1cccc(NC(=O)Nc2nncs2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H02 compound treatment 2.322 2.1437 1.1491 2.38 2.1536 1.1166 1.878 1.6672 1.0384 1.9076 0.9991 3210281 TimTec1_002268 Cc1ccc(NC(=O)COC(=O)CSc2nnc([nH]2)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H03 compound treatment -0.747 -0.92528 -0.8047 -0.525 -0.75137 -0.6426 -0.722 -0.93281 -0.8224 -1.3104 -0.9943 3083976 TimTec1_002269 O=c1oc(ns1)c2cc3ccccc3s2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H04 compound treatment 0.269 0.090718 0.0789 -0.656 -0.88237 -0.7546 -0.418 -0.62881 -0.5544 -0.7102 -0.7558 3210282 TimTec1_002270 Cc1ccc2c(nc3s/c(=C\c4ccc(o4)c5ccccc5F)/c(=O)n32)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H05 compound treatment 3.387 3.2087 1.3208 0.755 0.52863 0.4521 1.891 1.6802 1.042 1.6252 0.9329 3083979 TimTec1_002271 O=C(CSc1ccccn1)NC(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H06 compound treatment 0.815 0.63672 0.5538 1.434 1.2076 0.8559 1.41 1.1992 0.8845 1.3245 0.9814 1698408 TimTec1_002272 NC(=O)C1C(=NC(=C(C#N)C21CCCCC2)N)SCC(=O)Nc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H07 compound treatment 1.656 1.4777 0.98 2.127 1.9006 1.0611 2.931 2.7202 1.2598 1.9057 0.9943 3083981 TimTec1_002273 COc1ccccc1/C=C/C(=O)Nc2sc3CCCc3c2C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H08 compound treatment 0.07 -0.10828 -0.0942 -0.132 -0.35837 -0.3065 -0.261 -0.47181 -0.416 -0.4715 -0.8977 1633716 TimTec1_002274 CC1CCN(CC1)C(=O)c2scc3CCCCc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H09 compound treatment 0.15 -0.028282 -0.0246 0.172 -0.05437 -0.0465 0.165 -0.045807 -0.0404 -0.0644 -0.9705 1434772 TimTec1_002275 Cc1cccc(NC(=O)c2cccc(Br)c2)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H10 compound treatment 3.314 3.1357 1.3115 2.897 2.6706 1.2096 2.703 2.4922 1.2215 2.1608 0.9993 1459322 TimTec1_002276 COC(=O)c1ccc2CN(Cc2c1)c3ccc(Br)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H11 compound treatment 0.098 -0.080282 -0.0698 0.167 -0.05937 -0.0508 0.109 -0.10181 -0.0898 -0.1215 -0.9752 1227803 TimTec1_002277 CC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(OC(=O)C)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H12 compound treatment 1.219 1.0407 0.8193 0.965 0.73863 0.6317 2.615 2.4042 1.2056 1.5338 0.9655 1246806 TimTec1_002278 O=C(COc1ccccc1)Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H13 compound treatment 0.56 0.38172 0.332 0.638 0.41163 0.352 0.721 0.51019 0.4498 0.6546 0.9909 3210283 TimTec1_002279 C[C@@H](N1C[C@@H](CO)OC1=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H14 compound treatment 1.786 1.6077 1.0187 2.28 2.0536 1.0956 2.624 2.4132 1.2073 1.9178 0.9976 1334040 TimTec1_002280 OC(=O)CCN1CCn2c3C1CCCc3c4cc(ccc24)C5CCCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H15 compound treatment 0.821 0.64272 0.559 0.171 -0.05537 -0.0474 0.308 0.097193 0.0857 0.3449 0.6077 3084053 TimTec1_002281 CCCNC(=O)N(C)Cc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H16 compound treatment 0.843 0.66472 0.5781 0.385 0.15863 0.1357 1.209 0.99819 0.8001 0.8741 0.8772 1566880 TimTec1_002282 CCOc1ccc(NC(=O)Cc2ccccc2OC)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H17 compound treatment 0.981 0.80272 0.6981 1.214 0.98763 0.7662 1.53 1.3192 0.9289 1.3818 0.9927 1399838 TimTec1_002283 CC(C)N1C(n2oc(=O)n(c3cccc(Cl)c3)c2=O)C(C)(C)SC1=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H18 compound treatment -0.875 -1.0533 -0.9161 -1.115 -1.3414 -1.1472 -1.393 -1.6038 -1.414 -2.0076 -0.9849 3084055 TimTec1_002284 Cc1ccccc1C(=O)n2cc(Cl)cn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H19 compound treatment 1.17 0.99172 0.7976 1.361 1.1346 0.8278 1.448 1.2372 0.899 1.4575 0.9987 3210284 TimTec1_002285 CCSc1nnc2n(/N=C/c3cccs3)cnn12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H20 compound treatment 2.662 2.4837 1.2136 1.415 1.1886 0.8487 2.968 2.7572 1.2656 1.9214 0.9863 3210285 TimTec1_002286 O=C(CSc1nnc(c2ccccc2)n1c3ccccc3)NC4CC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H21 compound treatment -0.11 -0.28828 -0.2507 -0.122 -0.34837 -0.2979 -0.124 -0.33481 -0.2952 -0.4872 -0.9971 1379455 TimTec1_002287 NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc(c2)N3C(=O)CCC3=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H22 compound treatment 0.503 0.32472 0.2824 0.671 0.44463 0.3803 0.508 0.29719 0.262 0.5339 0.9863 3210286 TimTec1_002288 CC(Sc1ccc(Cl)cc1)C(=O)NCc2ccncc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H23 mock treatment 0.201 0.022718 0.0198 0.303 0.07663 0.0655 0.19 -0.020807 -0.0183 0.0387 0.5454 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 H24 mock treatment 0.198 0.019718 0.0171 -0.069 -0.29537 -0.2526 0.01 -0.20081 -0.177 -0.2382 -0.7709 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I01 compound treatment 0.589 0.41072 0.3572 -0.321 -0.54737 -0.4681 0.169 -0.041807 -0.0369 -0.0853 -0.1446 3084057 TimTec1_002289 COC(=O)c1ccc(NC(=S)N2CCOCC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I02 compound treatment 1.369 1.1907 0.8806 1.45 1.2236 0.8618 1.363 1.1522 0.866 1.5059 1.0 3210287 TimTec1_002290 CCOc1ccc(NC(=O)C2CC=CCC2C(=O)OC(C)CC)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I03 compound treatment 3.093 2.9147 1.2814 3.702 3.4756 1.3172 3.134 2.9232 1.2906 2.2455 0.9999 1638709 TimTec1_002291 CNC(=O)Nc1ccc(cc1)C(=O)NC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I04 compound treatment 0.101 -0.077282 -0.0672 0.39 0.16363 0.1399 0.496 0.28519 0.2514 0.1872 0.6334 1005018 TimTec1_002292 Oc1ccc(Cl)cc1Sc2cc(Cl)ccc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I05 compound treatment 3.073 2.8947 1.2786 0.099 -0.12737 -0.1089 1.931 1.7202 1.0529 1.2832 0.7731 3210288 TimTec1_002293 Cc1cccc2c(O)c(/C=C/3\C(NN(C3=O)c4ccccc4)c5ccccc5)c(=O)[nH]c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I06 compound treatment 2.188 2.0097 1.1202 2.261 2.0346 1.0915 2.134 1.9232 1.1046 1.9147 0.9999 1025812 TimTec1_002294 CNC(=O)c1ccc(N)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I07 compound treatment 2.722 2.5437 1.2239 2.134 1.9076 1.0627 3.83 3.6192 1.3785 2.1161 0.9945 3210289 TimTec1_002295 O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)/C=C/c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I08 compound treatment 0.241 0.062718 0.0545 0.403 0.17663 0.1511 0.904 0.69319 0.6112 0.4716 0.7462 1738195 TimTec1_002296 Cc1ccc(cc1)N(C(=O)COc2c(C)cccc2C)S(=O)(=O)c3ccc(Cl)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I09 compound treatment 4.765 4.5867 1.4568 4.602 4.3756 1.4043 3.216 3.0052 1.3023 2.4038 0.9989 3210290 TimTec1_002297 O=C/1NC(=S)S\C1=C\c2ccc(o2)c3ccc4C(=O)NC(=O)c4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I10 compound treatment 1.636 1.4577 0.9737 1.617 1.3906 0.9197 1.407 1.1962 0.8833 1.6032 0.9992 3084063 TimTec1_002298 Nc1cc(O)n(n1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I11 compound treatment 0.286 0.10772 0.0937 0.038 -0.18837 -0.1611 -0.068 -0.27881 -0.2458 -0.1808 -0.5863 3210291 TimTec1_002299 CC(=C)C(=O)OCCc1ccc(O)c(c1)n2nc3ccccc3n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I12 compound treatment -0.554 -0.73228 -0.6369 -1.762 -1.9884 -1.7005 -0.784 -0.99481 -0.8771 -1.8559 -0.9203 1195244 TimTec1_002300 Cc1cc(Nc2ccc(Cl)cc2)c3ccccc3n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I13 compound treatment -0.184 -0.36228 -0.3151 -0.555 -0.78137 -0.6682 -0.628 -0.83881 -0.7396 -0.9947 -0.9515 3210292 TimTec1_002301 FC(F)(F)c1ccccc1CN2CCN(CC3CC4CC3C=C4)CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I14 compound treatment 1.346 1.1677 0.8717 0.573 0.34663 0.2964 1.008 0.79719 0.7002 1.0787 0.9325 1020410 TimTec1_002302 Nc1ccc(cc1)N2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I15 compound treatment 2.704 2.5257 1.2209 1.912 1.6856 1.007 2.138 1.9272 1.1055 1.9245 0.9969 1667680 TimTec1_002303 CC(Sc1nc(C)c(Oc2ccccc2)c(O)n1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I16 compound treatment -0.531 -0.70928 -0.6169 -0.547 -0.77337 -0.6614 -0.586 -0.79681 -0.7025 -1.1436 -0.9986 3084067 TimTec1_002304 Cc1ccc(OCc2ccc(Cl)cc2)c(c1)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I17 compound treatment 0.177 -0.0012825 -0.0011 0.275 0.04863 0.0416 0.248 0.037193 0.0328 0.0423 0.7985 1430919 TimTec1_002305 Cc1nonc1N(Cc2ccc(F)cc2)S(=O)(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I18 compound treatment 0.066 -0.11228 -0.0977 0.282 0.05563 0.0476 -0.238 -0.44881 -0.3957 -0.2574 -0.6272 3210293 TimTec1_002306 O=C(CCCOc1ccccc1)NC2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I19 compound treatment -0.357 -0.53528 -0.4655 -0.303 -0.52937 -0.4527 -0.305 -0.51581 -0.4548 -0.7927 -0.9999 1603996 TimTec1_002307 N#Cc1nc(oc1N2CCCCC2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I20 compound treatment -0.483 -0.66128 -0.5751 -0.41 -0.63637 -0.5442 -0.184 -0.39481 -0.3481 -0.8472 -0.9795 1030356 TimTec1_002308 O=C(Nc1ccccc1)Nc2cccc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I21 compound treatment 2.212 2.0337 1.1256 1.374 1.1476 0.8329 2.257 2.0462 1.133 1.7849 0.9909 3210294 TimTec1_002309 CCOC(=O)c1cnc2ccc(OCC)cc2c1NCCCN3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I22 compound treatment -0.124 -0.30228 -0.2629 -0.541 -0.76737 -0.6563 -0.47 -0.68081 -0.6003 -0.8772 -0.9459 3084138 TimTec1_002310 Cc1cccc(CC2(Cc3cccc(C)c3)C(=O)OC(C)(C)OC2=O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I23 mock treatment 0.327 0.14872 0.1293 0.195 -0.03137 -0.0268 0.208 -0.002807 -0.0025 0.0578 0.4372 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 I24 mock treatment -0.028 -0.20628 -0.1794 -0.15 -0.37637 -0.3219 -0.139 -0.34981 -0.3084 -0.4675 -0.9728 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J01 compound treatment 0.489 0.31072 0.2702 -0.506 -0.73237 -0.6263 0.5 0.28919 0.255 -0.0584 -0.0802 3210295 TimTec1_002311 Clc1cccc(NC(=O)Nc2nncs2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J02 compound treatment 0.789 0.61072 0.5311 0.98 0.75363 0.6445 0.724 0.51319 0.4525 0.94 0.9896 3210296 TimTec1_002312 CCN1/C(=c\2/sc3nc4ccccc4n3c2=O)/Sc5ccc(OC)cc15 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J03 compound treatment -0.222 -0.40028 -0.3481 -0.546 -0.77237 -0.6605 -0.05 -0.26081 -0.2299 -0.7151 -0.9153 3084141 TimTec1_002313 O=c1oc(ns1)C2(CC3CC4CC(C3)C2)C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J04 compound treatment -0.357 -0.53528 -0.4655 0.583 0.35663 0.305 0.284 0.073193 0.0645 -0.0554 -0.0989 1542017 TimTec1_002314 CCOC(=O)C1C(C(C(=O)OCC)C(=O)CC1=O)c2ccc(OC)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J05 compound treatment 1.542 1.3637 0.943 2.264 2.0376 1.0921 1.102 0.89119 0.7491 1.6075 0.9887 3084143 TimTec1_002315 N=C1SCC(=O)N1C(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J06 compound treatment 1.54 1.3617 0.9423 1.583 1.3566 0.9085 2.241 2.0302 1.1294 1.7206 0.9953 1449538 TimTec1_002316 O=C(NCc1cccnc1)NC2(CC2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J07 compound treatment 0.238 0.059718 0.0519 0.741 0.51463 0.4401 1.375 1.1642 0.8708 0.7868 0.8053 3084144 TimTec1_002317 N/C(=N\O)/c1ccc(NC(=O)c2ccccn2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J08 compound treatment 0.159 -0.019282 -0.0168 0.665 0.43863 0.3751 0.742 0.53119 0.4683 0.4773 0.7951 1594153 TimTec1_002318 CN(C)c1nc(F)c(F)c(c1F)S(=O)(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J09 compound treatment 1.164 0.98572 0.7949 1.384 1.1576 0.8368 0.096 -0.11481 -0.1012 0.8836 0.7627 1187969 TimTec1_002319 Cn1cc(Cl)c(n1)C(=O)N2CCc3ccccc3C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J10 compound treatment -0.592 -0.77028 -0.6699 -0.046 -0.27237 -0.2329 1.333 1.1222 0.8538 -0.0283 -0.0255 1126252 TimTec1_002320 CC(C)OC1(O)C(=O)c2ccccc2C(=O)C1(O)OC(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J11 compound treatment 1.792 1.6137 1.0205 1.49 1.2636 0.8763 1.282 1.0712 0.8324 1.5757 0.9961 1344052 TimTec1_002321 Cc1ccc(cc1)S(=O)(=O)Nc2c[nH]c(=O)[nH]c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J12 compound treatment 1.521 1.3427 0.9358 1.879 1.6526 0.9981 2.006 1.7952 1.0727 1.7359 0.9984 1290298 TimTec1_002322 O=C(Nc1nccs1)c2ccccc2C(=O)Nc3nccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J13 compound treatment 0.458 0.27972 0.2433 0.693 0.46663 0.3991 0.8 0.58919 0.5195 0.6708 0.9599 1039552 TimTec1_002323 CCC(N)Cc1c[nH]c2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J14 compound treatment 2.429 2.2507 1.1706 2.102 1.8756 1.0552 2.72 2.5092 1.2245 1.9921 0.9981 1270186 TimTec1_002324 O=C(Oc1nsnc1N2CCOCC2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J15 compound treatment 2.069 1.8907 1.0927 1.771 1.5446 0.9674 1.735 1.5242 0.9965 1.7647 0.9986 1075811 TimTec1_002325 CCN(C(=O)c1ccc(cc1)C(=O)N(CC)c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J16 compound treatment 1.42 1.2417 0.8999 1.229 1.0026 0.7729 1.315 1.1042 0.8463 1.4544 0.9981 3084150 TimTec1_002326 CCOc1ccc(NC(=O)CCc2ccc(OC)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J17 compound treatment 0.474 0.29572 0.2572 0.349 0.12263 0.1049 2.434 2.2232 1.1706 0.8849 0.7355 3210404 TimTec1_002327 CC(C)(C)C(=O)CSc1nc(N)c(C#N)c(c2cccs2)c1C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J18 compound treatment 0.928 0.74972 0.652 1.107 0.88063 0.7164 1.06 0.84919 0.7278 1.2103 0.9989 1921516 TimTec1_002328 Cc1cc(C)n(n1)C(=O)c2ccc(Cl)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J19 compound treatment 1.896 1.7177 1.0491 1.99 1.7636 1.0275 1.777 1.5662 1.0092 1.7815 0.9999 1585601 TimTec1_002329 COc1ccc(NC(=O)C2(C)c3ccccc3-c4ccccc42)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J20 compound treatment -0.202 -0.38028 -0.3307 -0.094 -0.32037 -0.274 0.011 -0.19981 -0.1762 -0.4508 -0.9712 1485338 TimTec1_002330 Cc1ccn2cc(nc2c1)c3ccc(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J21 compound treatment 0.602 0.42372 0.3685 1.305 1.0786 0.8052 1.256 1.0452 0.8211 1.1517 0.9537 3210405 TimTec1_002331 S=P(c1ccccc1)(c2ccccc2)C3(CCCC3)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J22 compound treatment 0.26 0.081718 0.0711 0.17 -0.05637 -0.0482 2.153 1.9422 1.1091 0.6535 0.5875 3084154 TimTec1_002332 CN(C)/C=N/c1nnc(s1)N2CCN(CC2)c3cccc(Cl)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J23 mock treatment 0.519 0.34072 0.2963 0.514 0.28763 0.246 0.258 0.047193 0.0416 0.3371 0.8703 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 J24 mock treatment 0.277 0.098718 0.0859 0.261 0.03463 0.0296 0.218 0.007193 0.0063 0.0703 0.7725 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K01 compound treatment -0.482 -0.66028 -0.5743 -0.193 -0.41937 -0.3587 -0.265 -0.47581 -0.4195 -0.7808 -0.9803 3210406 TimTec1_002333 COC(=O)c1ccccc1NC(=S)N2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K02 compound treatment 2.806 2.6277 1.2378 4.086 3.8596 1.3577 3.779 3.5682 1.3728 2.2911 0.999 3210407 TimTec1_002334 CCC(C)OC(=O)C1CC=CCC1C(=O)Nc2cccc(Br)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K03 compound treatment -0.51 -0.68828 -0.5986 -0.548 -0.77437 -0.6623 -0.654 -0.86481 -0.7625 -1.1682 -0.995 3084226 TimTec1_002335 CC(C)(C)Sc1cccc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K04 compound treatment -0.472 -0.65028 -0.5656 0.876 0.64963 0.5556 0.335 0.12419 0.1095 0.0575 0.0718 3084228 TimTec1_002336 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)C(C)(C)NO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K05 compound treatment 0.694 0.51572 0.4485 0.918 0.69163 0.5915 0.594 0.38319 0.3379 0.7955 0.9754 3210408 TimTec1_002337 C/C(=C/C(=O)c1c(O)c2ccccc2n(C)c1=O)/Nc3ccc(N)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K06 compound treatment 1.393 1.2147 0.8898 1.25 1.0236 0.782 1.062 0.85119 0.7288 1.386 0.9965 1115526 TimTec1_002338 COC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K07 compound treatment -0.568 -0.74628 -0.6491 -0.014 -0.24037 -0.2056 0.022 -0.18881 -0.1665 -0.5895 -0.8411 1577631 TimTec1_002339 COc1cc(cc(OC)c1OC)C(=O)C(C#N)c2nc3ccccc3s2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K08 compound treatment 1.174 0.99572 0.7994 -0.8 -1.0264 -0.8778 2.535 2.3242 1.1906 0.6421 0.3819 1662490 TimTec1_002340 COc1ccc(cc1)N(C(=O)c2ccc(OC)cc2)S(=O)(=O)c3ccc(C)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K09 compound treatment 2.006 1.8277 1.0774 3.183 2.9566 1.2521 1.522 1.3112 0.9261 1.8796 0.9926 3210409 TimTec1_002341 CC/1=NN(C(=O)\C1=C/c2ccc(o2)c3ccc(cc3)S(=O)(=O)N)c4ccc(C)c(C)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K10 compound treatment -0.02 -0.19828 -0.1724 0.152 -0.07437 -0.0636 0.462 0.25119 0.2215 -0.0084 -0.0292 3084233 TimTec1_002342 Cc1ccc2nc(sc2c1)c3ccc(/N=C/c4c[nH]c5ccccc45)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K11 compound treatment -0.947 -1.1253 -0.9787 -0.628 -0.85437 -0.7307 -0.826 -1.0368 -0.9141 -1.5147 -0.9929 1879124 TimTec1_002343 C(/C=C/c1ccccc1)N2CCNCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K12 compound treatment 0.848 0.66972 0.5825 0.608 0.38163 0.3264 0.41 0.19919 0.1756 0.6261 0.9069 1460330 TimTec1_002344 Cc1cc(NCc2ccco2)c3ccccc3n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K13 compound treatment -0.913 -1.0913 -0.9491 0.478 0.25163 0.2152 1.6 1.3892 0.9531 0.1266 0.0929 3210411 TimTec1_002345 COc1ccc(NC(=O)C2CCCCN2/N=C/c3ccc(OC)c(OCC(C)C)c3)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K14 compound treatment 1.785 1.6067 1.0185 1.122 0.89563 0.7237 3.795 3.5842 1.3746 1.7995 0.9687 1358271 TimTec1_002346 O=C(N1CCCc2ccccc12)c3cc4ccccc4o3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K15 compound treatment 0.958 0.77972 0.6781 1.582 1.3556 0.9082 0.007 -0.20381 -0.1797 0.8121 0.7077 1526938 TimTec1_002347 CC1(C2C(C=CC1c3ccccc3)c4ccccc4)C(=O)N(CCC5=CCCCC5)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K16 compound treatment 2.215 2.0367 1.1262 0.736 0.50963 0.4358 2.496 2.2852 1.183 1.5849 0.9375 1395232 TimTec1_002348 CC(C)(C)c1ccc(OCC(=O)NC(c2ccccc2)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K17 compound treatment 0.893 0.71472 0.6216 0.487 0.26063 0.2229 0.973 0.76219 0.672 0.8756 0.9293 3210412 TimTec1_002349 O=C(Cc1ccccc1)Oc2ccc(/N=C/c3cccs3)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K18 compound treatment 1.912 1.7337 1.0533 1.835 1.6086 0.9858 1.103 0.89219 0.7496 1.6101 0.9903 3084236 TimTec1_002350 CC(C)c1cccc(C(C)C)c1NC(=O)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K19 compound treatment 1.398 1.2197 0.8917 0.493 0.26663 0.228 1.1 0.88919 0.7481 1.0784 0.9092 3210413 TimTec1_002351 OC(CN1C(=O)S/C(=C/c2ccccc2)/C1=O)Cn3c4ccccc4c5ccccc35 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K20 compound treatment 0.552 0.37372 0.325 0.269 0.04263 0.0365 0.7 0.48919 0.4313 0.4577 0.8456 3084237 TimTec1_002352 Cc1ccccc1OCCCC(=O)Nc2cccc(c2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K21 compound treatment 0.693 0.51472 0.4477 0.951 0.72463 0.6197 0.264 0.053193 0.0469 0.6433 0.8399 3210414 TimTec1_002353 CC(Sc1ncnc2sc3CCCCc3c12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K22 compound treatment 0.354 0.17572 0.1528 1.437 1.2106 0.857 1.806 1.5952 1.0178 1.1706 0.8741 1464155 TimTec1_002354 CC1=CC(C)(C)N(C(=O)c2ccccc2)c3ccc(OC(=O)c4ccccc4)cc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K23 mock treatment 0.575 0.39672 0.345 0.542 0.31563 0.2699 0.516 0.30519 0.2691 0.5104 0.9928 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 K24 mock treatment -0.902 -1.0803 -0.9395 0.479 0.25263 0.2161 0.59 0.37919 0.3343 -0.2247 -0.2202 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L01 compound treatment -0.612 -0.79028 -0.6873 -1.597 -1.8234 -1.5594 -0.617 -0.82781 -0.7299 -1.7185 -0.927 3210415 TimTec1_002355 Cc1cc(NC(=O)NC(C)(C)C)no1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L02 compound treatment 0.055 -0.12328 -0.1072 -0.472 -0.69837 -0.5973 0.137 -0.073807 -0.0651 -0.4443 -0.728 3084239 TimTec1_002356 CC1CCN(CC1)C(=O)/C=C\c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L03 compound treatment 1.881 1.7027 1.0451 0.842 0.61563 0.5265 1.411 1.2002 0.8849 1.4182 0.9667 3210416 TimTec1_002357 CC(=O)Nc1sc2CCCCc2c1c3nsc(=O)o3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L04 compound treatment 1.133 0.95472 0.7806 0.713 0.48663 0.4162 1.207 0.99619 0.7992 1.1524 0.9666 1127427 TimTec1_002358 CC(C)(C)NC(=O)Cn1c(nc2ccccc12)c3nonc3N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L05 compound treatment 1.101 0.92272 0.7655 1.045 0.81863 0.6853 1.371 1.1602 0.8692 1.3394 0.9953 3084242 TimTec1_002359 O=c1[nH]cc(Sc2cccc3cccnc23)c(=O)[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L06 compound treatment 1.38 1.2017 0.8848 1.238 1.0116 0.7768 0.449 0.23819 0.21 1.0806 0.9035 1461401 TimTec1_002360 CC1(O)N(Cc2ccccn2)C(=O)OC31CC(C)(C)NC(C)(C)C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L07 compound treatment 0.955 0.77672 0.6755 1.289 1.0626 0.7986 0.37 0.15919 0.1404 0.9321 0.8832 3084243 TimTec1_002361 OC(=O)C1CSC(N1)C2CCC=CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L08 compound treatment 1.472 1.2937 0.9187 0.978 0.75163 0.6428 1.716 1.5052 0.9906 1.4735 0.9848 1709669 TimTec1_002362 O=C(CSc1nc2ccccc2o1)NCC3(CC4CC5CC(C4)C3)C5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L09 compound treatment -1.506 -1.6843 -1.4648 -0.663 -0.88937 -0.7606 -1.0 -1.2108 -1.0675 -1.9012 -0.9672 3084245 TimTec1_002363 Brc1cnn(c1)C(=O)COc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L10 compound treatment 2.736 2.5577 1.2263 1.764 1.5376 0.9654 1.891 1.6802 1.042 1.8669 0.9949 3210417 TimTec1_002364 Cc1ccc(/C=N/N2C(=O)C3C4C=CC(C3C2=O)C54CC5)o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L11 compound treatment 1.507 1.3287 0.931 2.169 1.9426 1.0709 1.336 1.1252 0.855 1.6494 0.9956 1712043 TimTec1_002365 O=C(Nc1cccc(c1)c2nc3ccccc3[nH]2)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L12 compound treatment -1.421 -1.5993 -1.3909 -0.711 -0.93737 -0.8017 -0.583 -0.79381 -0.6999 -1.67 -0.9535 1574585 TimTec1_002366 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)c3cc4ccccc4oc3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L13 compound treatment 6.06 5.8817 1.5411 5.874 5.6476 1.4925 5.894 5.6832 1.5441 2.6429 0.9999 3423047 TimTec1_002367 NNC(=O)CCCCC1SCC2NC(=O)NC12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L14 compound treatment 1.167 0.98872 0.7963 1.83 1.6036 0.9844 2.129 1.9182 1.1034 1.6651 0.9915 1216605 TimTec1_002368 Oc1ccc2ccccc2c1CN3CCN(Cc4ccc5OCOc5c4)CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L15 compound treatment -0.603 -0.78128 -0.6795 1.596 1.3696 0.9128 -0.779 -0.98981 -0.8727 -0.3691 -0.2574 1280719 TimTec1_002369 CCN(Cc1ccccc1)C(=O)c2ccc(cc2)C(=O)N(CC)Cc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L16 compound treatment 1.051 0.87272 0.7409 -0.099 -0.32537 -0.2783 0.281 0.070193 0.0619 0.3028 0.3815 3084319 TimTec1_002370 COC(=O)c1ccccc1NC(=O)CCc2ccc(OC)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L17 compound treatment 0.306 0.12772 0.1111 -0.091 -0.31737 -0.2714 0.462 0.25119 0.2215 0.0353 0.096 1598426 TimTec1_002371 CC(C)(C)Nc1nc(Cl)nc(n1)N(CN2C(=O)c3ccccc3S2(=O)=O)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L18 compound treatment -0.495 -0.67328 -0.5856 -0.748 -0.97437 -0.8333 0.007 -0.20381 -0.1797 -0.9229 -0.8924 3084321 TimTec1_002372 Fc1ccc(cc1)C(=O)n2cc(Cl)cn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L19 compound treatment 0.733 0.55472 0.4824 1.083 0.85663 0.7046 1.4 1.1892 0.8806 1.1938 0.9732 3210418 TimTec1_002373 COc1ccc(OC)c(/C=N/N2C(=O)C3C4C=CC(C3C2=O)C54CC5)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L20 compound treatment 1.69 1.5117 0.9904 2.015 1.7886 1.0338 1.566 1.3552 0.9415 1.7123 0.9993 1442776 TimTec1_002374 O=S(=O)(Nc1ccc2OC3(CCCCC3)Oc2c1)c4ccc5ccccc5c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L21 compound treatment 1.134 0.95572 0.7811 0.116 -0.11037 -0.0944 0.992 0.78119 0.6888 0.7941 0.7594 1471128 TimTec1_002375 CS(=O)(=O)C1=C(N)C(=O)N(C1c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L22 compound treatment 0.045 -0.13328 -0.1159 0.867 0.64063 0.5479 -0.074 -0.28481 -0.2511 0.1044 0.1701 3210419 TimTec1_002376 CC/N=C/1\S/C(=C\c2cn(nc2c3ccccc3)C(=O)C)/C(=O)N1CC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L23 mock treatment 0.39 0.21172 0.1841 0.717 0.49063 0.4196 0.396 0.18519 0.1633 0.4428 0.9104 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 L24 mock treatment 0.203 0.024718 0.0215 0.209 -0.01737 -0.0149 0.141 -0.069807 -0.0615 -0.0317 -0.4741 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M01 compound treatment 1.344 1.1657 0.8709 0.257 0.03063 0.0262 0.102 -0.10881 -0.0959 0.4626 0.5277 3084325 TimTec1_002377 COC(=O)c1ccccc1NC(=S)Nc2ccccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M02 compound treatment 0.49 0.31172 0.2711 0.333 0.10663 0.0912 0.398 0.18719 0.165 0.3045 0.922 3210420 TimTec1_002378 CC(=O)Nc1ccc(NC(=O)C2CC=CCC2C(=O)OCC=C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M03 compound treatment 0.403 0.22472 0.1954 -0.573 -0.79937 -0.6836 0.814 0.60319 0.5318 0.0252 0.0284 1268388 TimTec1_002379 CC(C)(C)S(=O)(=O)c1ccc(cc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M04 compound treatment 0.127 -0.051282 -0.0446 -0.189 -0.41537 -0.3552 0.011 -0.19981 -0.1762 -0.3326 -0.8334 1008465 TimTec1_002380 CC(C)(c1ccccc1)c2ccc(O)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M05 compound treatment -0.045 -0.22328 -0.1942 -0.108 -0.33437 -0.286 -0.239 -0.44981 -0.3966 -0.5062 -0.9622 3210421 TimTec1_002381 Cn1c(=O)c(C(=O)/C=C/C=C/c2ccccc2)c(O)c3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M06 compound treatment 0.798 0.61972 0.539 1.23 1.0036 0.7733 1.402 1.1912 0.8814 1.2665 0.9814 1115325 TimTec1_002382 CC(=O)Nc1ccc(cc1)C(=O)NN 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M07 compound treatment 0.759 0.58072 0.5051 1.051 0.82463 0.6884 0.743 0.53219 0.4692 0.96 0.9853 3084329 TimTec1_002383 COc1cccc(OCCSc2nc3ccccc3s2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M08 compound treatment -0.054 -0.23228 -0.202 -0.061 -0.28737 -0.2458 -0.26 -0.47081 -0.4151 -0.4982 -0.9526 1718621 TimTec1_002384 COc1ccc(cc1)N(C(=O)C)S(=O)(=O)c2ccc(C)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M09 compound treatment 0.73 0.55172 0.4798 1.24 1.0136 0.7777 0.438 0.22719 0.2003 0.8417 0.8997 3210534 TimTec1_002385 CCOC(=O)c1ccc(cc1)N2N=C(/C(=C/c3ccc(OCC)c(OCC)c3)/C2=O)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M10 compound treatment 2.404 2.2257 1.1657 2.594 2.3676 1.1581 0.499 0.28819 0.2541 1.4883 0.8951 3084332 TimTec1_002386 NC(=O)c1ccccc1/N=C/c2ccc(Br)s2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M11 compound treatment -0.05 -0.22828 -0.1985 0.195 -0.03137 -0.0268 -0.091 -0.30181 -0.2661 -0.2837 -0.8519 3084333 TimTec1_002387 CC(C)c1cc[nH]c1c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M12 compound treatment -0.98 -1.1583 -1.0074 -0.933 -1.1594 -0.9915 -1.112 -1.3228 -1.1663 -1.8274 -0.9972 1512531 TimTec1_002388 Cc1cccc(Oc2cc(C)nc3ccc(C)cc23)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M13 compound treatment 0.798 0.61972 0.539 0.257 0.03063 0.0262 0.883 0.67219 0.5927 0.6685 0.834 3084336 TimTec1_002389 CCOC(=O)C(C)Sc1nc(N)nc(SC)c1C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M14 compound treatment 0.097 -0.081282 -0.0707 0.054 -0.17237 -0.1474 0.366 0.15519 0.1368 -0.0469 -0.2201 3210535 TimTec1_002390 CS(=O)(=O)Nc1ccc(Br)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M15 compound treatment 1.161 0.98272 0.7935 0.759 0.53263 0.4555 1.378 1.1672 0.872 1.2246 0.9689 1144104 TimTec1_002391 CC1OS(=O)OC1(c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M16 compound treatment 0.592 0.41372 0.3598 0.209 -0.01737 -0.0149 1.009 0.79819 0.7007 0.6037 0.7663 1527653 TimTec1_002392 CCCOC(=O)Nc1ccc(Cl)cc1C(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M17 compound treatment -0.494 -0.67228 -0.5847 -0.811 -1.0374 -0.8872 -0.757 -0.96781 -0.8533 -1.3424 -0.9851 3083234 TimTec1_002393 Cc1ccc(cc1)C(=O)Oc2ccc(/C=N/c3cccs3)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M18 compound treatment 0.119 -0.059282 -0.0516 0.165 -0.06137 -0.0525 0.05 -0.16081 -0.1418 -0.1419 -0.8885 1460929 TimTec1_002394 Cn1nccc1C(=O)NCCN2C(=O)OC3(CCCCC3)C2(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M19 compound treatment 0.383 0.20472 0.178 0.257 0.03063 0.0262 0.812 0.60119 0.5301 0.4239 0.7574 3083237 TimTec1_002395 Nc1c(n[nH]c1c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M20 compound treatment -1.607 -1.7853 -1.5527 -1.431 -1.6574 -1.4174 -1.701 -1.9118 -1.6856 -2.688 -0.9975 3210536 TimTec1_002396 CCc1ccc(OCCCC(=O)NCc2ccco2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M21 compound treatment -1.255 -1.4333 -1.2465 -1.242 -1.4684 -1.2558 -1.309 -1.5198 -1.34 -2.2184 -0.9995 3083239 TimTec1_002397 Oc1ccc(Br)cc1/C=N\S(=O)(=O)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M22 compound treatment 1.685 1.5067 0.9889 1.366 1.1396 0.8298 1.234 1.0232 0.8114 1.5185 0.9959 1432671 TimTec1_002398 O=C(C(Sc1ccccc1)c2ccccc2)N3CCCc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M23 mock treatment 0.696 0.51772 0.4503 0.394 0.16763 0.1434 -0.162 -0.37281 -0.3287 0.153 0.2657 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 M24 mock treatment 0.535 0.35672 0.3102 0.504 0.27763 0.2374 0.227 0.016193 0.0143 0.3244 0.8299 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N01 compound treatment -0.18 -0.35828 -0.3116 -0.742 -0.96837 -0.8282 0.024 -0.18681 -0.1647 -0.7531 -0.8368 3083240 TimTec1_002399 Cc1csc(NC(=O)NC(C)(C)C)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N02 compound treatment 1.646 1.4677 0.9768 0.144 -0.08237 -0.0704 0.269 0.058193 0.0513 0.5529 0.5638 3210537 TimTec1_002400 FC(F)(F)c1ccc(cc1)C(=O)N2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N03 compound treatment 4.289 4.1107 1.4169 2.932 2.7056 1.2151 2.767 2.5562 1.2327 2.2313 0.9975 3210538 TimTec1_002401 CSc1nsc(SCc2ccc(cc2)C(=O)Nc3ccc(Cl)cc3)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N04 compound treatment 1.076 0.89772 0.7533 0.85 0.62363 0.5333 1.241 1.0302 0.8145 1.2131 0.9855 1438663 TimTec1_002402 COC(=O)c1sc(C(=O)OC)c2OCCOc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N05 compound treatment 0.195 0.016718 0.0145 0.632 0.40563 0.3469 0.511 0.30019 0.2647 0.3615 0.828 1361986 TimTec1_002403 O=C(Nc1nc2ccccc2s1)C3CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N06 compound treatment 1.394 1.2157 0.8902 1.165 0.93863 0.744 1.131 0.92019 0.7634 1.3842 0.9967 1212434 TimTec1_002404 O=C(NC1(CC2CC3CC(C2)C1)C3)C4CCCN4S(=O)(=O)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N07 compound treatment 2.263 2.0847 1.1366 2.342 2.1156 1.1088 2.16 1.9492 1.1107 1.9377 0.9999 3083244 TimTec1_002405 CC(C1NC(CS1)C(=O)O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N08 compound treatment 2.476 2.2977 1.1797 2.768 2.5416 1.1886 2.045 1.8342 1.0827 1.9924 0.9991 1224464 TimTec1_002406 COc1ccccc1CN(C2CC(C)(C)N(C(=O)C)C(C)(C)C2)C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N09 compound treatment 2.721 2.5427 1.2237 2.827 2.6006 1.1984 2.446 2.2352 1.173 2.0757 0.9999 1304876 TimTec1_002407 Oc1ccccc1NC(=O)c2cc(NC(=O)c3ccccc3)cc(c2)C(=O)Nc4ccccc4O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N10 compound treatment 0.196 0.017718 0.0154 1.508 1.2816 0.8827 2.756 2.5452 1.2308 1.2291 0.8115 1473339 TimTec1_002408 Brc1cccc(Cn2ccc(NC3CCCC3)nc2=O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N11 compound treatment 1.008 0.82972 0.7189 0.478 0.25163 0.2152 0.976 0.76519 0.6747 0.9288 0.9204 1341588 TimTec1_002409 O=C(COc1ccccc1)Nc2nccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N12 compound treatment 0.366 0.18772 0.1633 1.844 1.6176 0.9884 1.402 1.1912 0.8814 1.1738 0.8797 1327761 TimTec1_002410 Cc1ccc2nc(NC(=O)C3CC(O)CN3C(=O)Oc4ccccc4)sc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N13 compound treatment 4.057 3.8787 1.3951 3.598 3.3716 1.3052 3.068 2.8572 1.2809 2.2986 0.9993 3210539 TimTec1_002411 CCN(CC)c1ccc(/N=C/c2cc(C)n(c2C)c3ccc(OC(=O)C)cc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N14 compound treatment 2.309 2.1307 1.1464 2.959 2.7326 1.2193 3.147 2.9362 1.2925 2.112 0.9988 1381502 TimTec1_002412 Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N15 compound treatment 0.644 0.46572 0.405 0.881 0.65463 0.5599 0.986 0.77519 0.6835 0.9517 0.9792 1470780 TimTec1_002413 O=C(N1CCc2ccccc2C1)c3ccc(cc3)C(=O)N4CCc5ccccc5C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N16 compound treatment 1.795 1.6167 1.0213 2.287 2.0606 1.0971 1.938 1.7272 1.0548 1.8321 0.9996 3083248 TimTec1_002414 COC(=O)c1sc(NC(=O)c2ccccc2)c(C(=O)OC)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N17 compound treatment 0.167 -0.011282 -0.0098 2.13 1.9036 1.0618 1.633 1.4222 0.9641 1.164 0.8116 1663793 TimTec1_002415 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccc(C)n3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N18 compound treatment 0.373 0.19472 0.1693 0.192 -0.03437 -0.0294 0.314 0.10319 0.091 0.1333 0.6856 3083249 TimTec1_002416 COc1ccc(/C=N/c2nonc2N)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N19 compound treatment 0.5 0.32172 0.2798 -0.147 -0.37337 -0.3193 0.573 0.36219 0.3193 0.1616 0.3041 1431956 TimTec1_002417 O=C(Nn1nnnc1Nc2ccccc2)C3(CC4CC5CC(C4)C3)C5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N20 compound treatment 0.689 0.51072 0.4442 1.271 1.0446 0.791 1.204 0.99319 0.7979 1.1738 0.9716 3210540 TimTec1_002418 O=C(NCCSc1ccccc1)C2CCCN2S(=O)(=O)c3ccc4ccccc4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N21 compound treatment 1.629 1.4507 0.9715 1.75 1.5236 0.9612 1.506 1.2952 0.9204 1.6472 0.9997 1438435 TimTec1_002419 CC(C)(C)N1C(=O)c2ccc(cc2C1=O)C(=O)Nc3nccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N22 compound treatment -0.411 -0.58928 -0.5125 -0.042 -0.26837 -0.2295 0.962 0.75119 0.6623 -0.046 -0.053 3083251 TimTec1_002420 Cc1nn(Cc2ccc(o2)C(=O)n3cc(Cl)cn3)c(C)c1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N23 mock treatment 0.26 0.081718 0.0711 0.192 -0.03437 -0.0294 0.203 -0.007807 -0.0069 0.0201 0.2602 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 N24 mock treatment 0.266 0.087718 0.0763 -0.071 -0.29737 -0.2543 0.352 0.14119 0.1245 -0.0309 -0.1054 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O01 compound treatment 0.498 0.31972 0.2781 2.851 2.6246 1.2023 0.588 0.37719 0.3326 1.0467 0.819 3210541 TimTec1_002421 COC(=O)c1cccc(NC(=S)N)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O02 compound treatment 0.195 0.016718 0.0145 -0.046 -0.27237 -0.2329 1.745 1.5342 0.9995 0.451 0.4394 3210542 TimTec1_002422 CCC(C)OC(=O)C1CC=CCC1C(=O)Nc2ccc(C)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O03 compound treatment 1.028 0.84972 0.7292 0.799 0.57263 0.4897 0.585 0.37419 0.3299 0.8942 0.953 1368916 TimTec1_002423 CC(C)(C)S(=O)(=O)c1ccc(s1)S(=O)(=O)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O04 compound treatment 0.256 0.077718 0.0676 -0.126 -0.35237 -0.3014 0.373 0.16219 0.143 -0.0524 -0.154 3083253 TimTec1_002424 Oc1ccccc1c2cc(nc(n2)c3ccccc3)c4ccccc4O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O05 compound treatment 3.087 2.9087 1.2806 3.426 3.1996 1.2843 3.694 3.4832 1.3631 2.2678 0.9996 3210543 TimTec1_002425 Oc1ccc(/C=C/2\N=C(N(C2=O)c3nc4cc(Cl)c(F)cc4s3)c5ccccc5)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O06 compound treatment 1.772 1.5937 1.0147 2.079 1.8526 1.0496 0.766 0.55519 0.4895 1.4745 0.9576 1018518 TimTec1_002426 NC(=O)Nc1ccc(cc1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O07 compound treatment -0.908 -1.0863 -0.9448 -1.54 -1.7664 -1.5106 -1.446 -1.6568 -1.4608 -2.261 -0.9813 3210544 TimTec1_002427 Cc1ccc2nc([nH]c2c1)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O08 compound treatment 0.905 0.72672 0.632 2.012 1.7856 1.033 2.053 1.8422 1.0847 1.5876 0.9765 3210545 TimTec1_002428 Cc1ccc(cc1/N=C/c2cc(Br)ccc2O)c3nc4ccccc4[nH]3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O09 compound treatment -0.456 -0.63428 -0.5516 -0.392 -0.61837 -0.5288 -0.598 -0.80881 -0.7131 -1.0355 -0.9907 1303670 TimTec1_002429 OCCSc1nc2ccccc2n1Cc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O10 compound treatment 0.472 0.29372 0.2554 1.154 0.92763 0.7389 2.049 1.8382 1.0837 1.1997 0.8978 1421938 TimTec1_002430 O=S(=O)(N1CCC(Cc2ccccc2)CC1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O11 compound treatment 0.119 -0.059282 -0.0516 0.346 0.11963 0.1023 0.329 0.11819 0.1042 0.0895 0.5777 3083599 TimTec1_002431 CCn1ccc(C(C)C)c1c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O12 compound treatment 0.47 0.29172 0.2537 0.723 0.49663 0.4247 0.119 -0.091807 -0.0809 0.345 0.6881 1392594 TimTec1_002432 CCOC(=O)c1cnc2ccc(OCC)cc2c1NCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O13 compound treatment 0.892 0.71372 0.6207 0.372 0.14563 0.1245 1.614 1.4032 0.9578 0.9833 0.8564 1448583 TimTec1_002433 CC1=NN(C(=O)CSc2nc3ccccc3s2)C(C)(O)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O14 compound treatment 0.851 0.67272 0.5851 0.245 0.01863 0.0159 1.322 1.1112 0.8492 0.8373 0.8118 3210546 TimTec1_002434 COc1ccc(cc1OC)C(=O)NCCOc2cc(C)cc(C)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O15 compound treatment -0.19 -0.36828 -0.3203 0.333 0.10663 0.0912 0.065 -0.14581 -0.1286 -0.2065 -0.5785 1920603 TimTec1_002435 CC1CCN(CC1)C(=O)Nc2ccccc2C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O16 compound treatment 0.248 0.069718 0.0606 -0.433 -0.65937 -0.5639 -0.058 -0.26881 -0.237 -0.4274 -0.6953 1864261 TimTec1_002436 CCC(=O)Oc1ccc(/C=C/c2ccccc2)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O17 compound treatment 0.587 0.40872 0.3555 0.611 0.38463 0.3289 0.064 -0.14681 -0.1294 0.3204 0.6391 3210547 TimTec1_002437 Brc1ccc(cc1)C(=O)CSC2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O18 compound treatment -0.55 -0.72828 -0.6334 -0.181 -0.40737 -0.3484 -0.349 -0.55981 -0.4936 -0.8518 -0.9731 1208412 TimTec1_002438 CC(C)C(=O)NC1CCCCCCCCCCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O19 compound treatment 0.188 0.0097175 0.0085 -0.064 -0.29037 -0.2483 0.415 0.20419 0.18 -0.0346 -0.1126 1373698 TimTec1_002439 N#Cc1nc(oc1NCc2ccco2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O20 compound treatment 0.763 0.58472 0.5085 0.658 0.43163 0.3691 0.509 0.29819 0.2629 0.6585 0.9667 3210548 TimTec1_002440 Clc1ccc(OCCCC(=O)NCC2CCCO2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O21 compound treatment 0.205 0.026718 0.0232 -0.059 -0.28537 -0.2441 -0.696 -0.90681 -0.7995 -0.5891 -0.7044 1545717 TimTec1_002441 O=C(Nc1ccccc1)C2CC=CCC2C(=O)OCC3CCCO3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O22 compound treatment 0.074 -0.10428 -0.0907 0.307 0.08063 0.069 0.682 0.47119 0.4154 0.2273 0.5277 3083601 TimTec1_002442 CCC(C)NC(=O)Nc1ccc(C)c(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O23 mock treatment 0.565 0.38672 0.3363 0.692 0.46563 0.3982 1.094 0.88319 0.7451 0.8543 0.9395 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 O24 mock treatment -0.118 -0.29628 -0.2577 0.441 0.21463 0.1836 -0.098 -0.30881 -0.2723 -0.2 -0.4791 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P01 compound treatment 0.456 0.27772 0.2415 0.663 0.43663 0.3734 0.609 0.39819 0.3511 0.5577 0.9844 3210549 TimTec1_002443 COc1ccc(CCNC(=O)NC(C)(C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P02 compound treatment 1.645 1.4667 0.9765 0.887 0.66063 0.565 1.779 1.5682 1.0098 1.473 0.9729 3083602 TimTec1_002444 Cc1ccc(cc1)S(=O)(=O)c2no[n+]([O-])c2S(=O)(=O)c3ccc(C)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P03 compound treatment 2.263 2.0847 1.1366 1.252 1.0256 0.7829 1.361 1.1502 0.8652 1.6077 0.987 3210664 TimTec1_002445 Clc1ccc(NC(=O)c2ccc(CSC3=NCCS3)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P04 compound treatment 1.792 1.6137 1.0205 -0.315 -0.54137 -0.463 0.238 0.027193 0.024 0.3357 0.2995 1549117 TimTec1_002446 CN(C1CC(C)(C)N(O)C(C)(C)C1)C(=O)c2ccco2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P05 compound treatment 0.31 0.13172 0.1146 -0.043 -0.26937 -0.2304 0.103 -0.10781 -0.0951 -0.1217 -0.4439 3210665 TimTec1_002447 Cc1ccc(/C(=N\O)/N)n1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P06 compound treatment 2.65 2.4717 1.2115 2.178 1.9516 1.0729 2.409 2.1982 1.1655 1.9919 0.9987 1268004 TimTec1_002448 CN(C1CC(C)(C)NC(C)(C)C1)C(=O)c2ccc(cc2)n3cnnn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P07 compound treatment -1.2 -1.3783 -1.1987 -1.152 -1.3784 -1.1788 -1.609 -1.8198 -1.6045 -2.299 -0.9893 3083603 TimTec1_002449 NNC(=O)c1nnn(c1CNc2ccccc2)c3nonc3N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P08 compound treatment 1.403 1.2247 0.8935 2.063 1.8366 1.0457 1.693 1.4822 0.9834 1.6874 0.998 1521216 TimTec1_002450 CC1(C)CC(CC(C)(C)N1)NC(=O)NC(=O)c2c(F)cccc2F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P09 compound treatment 1.568 1.3897 0.9517 1.484 1.2576 0.8742 1.67 1.4592 0.9761 1.6177 0.9989 1778355 TimTec1_002451 CC(C)(C)C(=O)Nc1c[nH]c(=O)[nH]c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P10 compound treatment -0.456 -0.63428 -0.5516 -0.513 -0.73937 -0.6323 -0.147 -0.35781 -0.3155 -0.8657 -0.9657 3210666 TimTec1_002452 Cc1cc(C)c(C#N)c(SCC(=O)C(C)(C)C)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P11 compound treatment 2.337 2.1587 1.1522 2.413 2.1866 1.1233 1.683 1.4722 0.9802 1.8797 0.9976 1283021 TimTec1_002453 OC(=O)c1ccccc1NC(=O)c2ccccc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P12 compound treatment 1.647 1.4687 0.9772 1.932 1.7056 1.0124 1.657 1.4462 0.9719 1.7098 0.9998 3210667 TimTec1_002454 C(=N/c1cccc(\N=C\c2ccco2)n1)\c3ccco3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P13 compound treatment 0.564 0.38572 0.3355 0.283 0.05663 0.0484 0.243 0.032193 0.0284 0.238 0.6998 3210668 TimTec1_002455 COC(=O)c1cccc(NC(=O)/C=C/c2ccc3OCOc3c2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P14 compound treatment 0.447 0.26872 0.2337 1.344 1.1176 0.8211 1.336 1.1252 0.855 1.1026 0.9126 3083604 TimTec1_002456 Cc1sc2ncnc(Sc3ncnc4sc(C)c(C)c34)c2c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P15 compound treatment -0.787 -0.96528 -0.8395 0.944 0.71763 0.6137 0.764 0.55319 0.4877 0.1512 0.1317 1287584 TimTec1_002457 CCOC(=O)c1ccc(NC(=O)C(Sc2ccccc2)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P16 compound treatment 1.733 1.5547 1.0033 0.689 0.46263 0.3957 1.793 1.5822 1.0139 1.3931 0.9411 3083605 TimTec1_002458 COC(=O)c1ccc(Cl)cc1OC(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P17 compound treatment 0.067 -0.11128 -0.0968 0.755 0.52863 0.4521 0.66 0.44919 0.396 0.4338 0.7126 1716804 TimTec1_002459 CC1CC(O)(CC(O)(c2ccccc2)c3ccccc3)C(C)CN1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P18 compound treatment 1.267 1.0887 0.8398 1.131 0.90463 0.728 0.982 0.77119 0.6799 1.2977 0.996 3083606 TimTec1_002460 Cc1cccc(N2C(=O)/C(=C\3/C(=O)N(CC(=O)O)c4ccccc34)/SC2=S)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P19 compound treatment -0.107 -0.28528 -0.2481 -0.169 -0.39537 -0.3381 -0.172 -0.38281 -0.3375 -0.5333 -0.9907 3210669 TimTec1_002461 CC1CCc2c(C#N)c(/N=C/C=C/c3ccccc3)sc2C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P20 compound treatment 0.207 0.028718 0.025 1.486 1.2596 0.8749 0.806 0.59519 0.5248 0.8225 0.806 1689508 TimTec1_002462 CC(C)(C)c1ccc(CNC(=O)C2CCCN2S(=O)(=O)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P21 compound treatment -0.369 -0.54728 -0.476 -0.631 -0.85737 -0.7332 -0.619 -0.82981 -0.7316 -1.1205 -0.983 3083607 TimTec1_002463 CC(C)(CNC(=O)c1ccccc1Cl)CNC2=NS(=O)(=O)c3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P22 compound treatment 2.325 2.1467 1.1497 -0.185 -0.41137 -0.3518 2.675 2.4642 1.2166 1.163 0.68 1611856 TimTec1_002464 Cc1ccc(CC(=O)[C@@H]2[C@@H](c3ccoc3)C(C#N)(C#N)[C@H]4C=Cc5ccccc5N24)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P23 mock treatment 0.584 0.40572 0.3529 0.396 0.16963 0.1451 0.416 0.20519 0.1809 0.3919 0.9282 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2069 P24 mock treatment 0.186 0.0077175 0.0067 0.471 0.24463 0.2092 0.171 -0.039807 -0.0351 0.1044 0.4919 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A01 compound treatment 0.009 -0.16928 -0.1472 0.598 0.37163 0.3178 0.347 0.13619 0.1201 0.1678 0.4532 1249702 TimTec1_003169 CC1CCCCN1S(=O)(=O)Cc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A02 compound treatment -1.093 -1.2713 -1.1056 -0.897 -1.1234 -0.9607 -0.778 -0.98881 -0.8718 -1.6964 -0.9952 3210166 TimTec1_003170 CCC(C(=O)N(C)c1ccccc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A03 compound treatment 0.168 -0.010282 -0.0089 0.91 0.68363 0.5847 1.92 1.7092 1.0499 0.9386 0.781 1568702 TimTec1_003171 Cc1ccc(cc1C)C(=O)NCC2CCCO2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A04 compound treatment 0.778 0.59972 0.5216 0.889 0.66263 0.5667 1.054 0.84319 0.7247 1.0467 0.9898 1300542 TimTec1_003172 O=C(CN1C(=O)c2ccccc2C1=O)NCC#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A05 compound treatment 1.323 1.1447 0.8626 1.545 1.3186 0.8956 0.654 0.44319 0.3908 1.2407 0.9519 3210167 TimTec1_003173 COc1cccc(c1)C(=O)N(CC=C)CC=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A06 compound treatment -0.027 -0.20528 -0.1785 0.584 0.35763 0.3059 0.454 0.24319 0.2144 0.1973 0.4766 3083365 TimTec1_003174 CN(C)S(=O)(=O)NCc1ccc(C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A07 compound treatment 1.329 1.1507 0.865 1.218 0.99163 0.768 1.333 1.1222 0.8538 1.4358 0.9986 3083366 TimTec1_003175 CC(=O)N1CCc2ccccc2C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A08 compound treatment -0.8 -0.97828 -0.8508 -1.0 -1.2264 -1.0488 -0.8 -1.0108 -0.8912 -1.6113 -0.9958 3210168 TimTec1_003176 CC1CC(C)CN(C1)C(=O)CCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A09 compound treatment -0.517 -0.69528 -0.6047 -0.346 -0.57237 -0.4895 -0.589 -0.79981 -0.7052 -1.0389 -0.9894 1737672 TimTec1_003177 O=C(CC(c1ccccc1)c2ccccc2)NCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A10 compound treatment -0.995 -1.1733 -1.0204 0.213 -0.01337 -0.0114 -1.016 -1.2268 -1.0817 -1.2202 -0.8206 3083369 TimTec1_003178 CCN(C(=O)CC(C)(C)C)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A11 compound treatment -0.098 -0.27628 -0.2403 -0.191 -0.41737 -0.3569 -0.194 -0.40481 -0.3569 -0.5509 -0.9854 1464313 TimTec1_003179 CCc1ccc(NC(=O)c2ccc3OCOc3c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A12 compound treatment 1.49 1.3117 0.9251 1.092 0.86563 0.709 1.539 1.3282 0.9321 1.4816 0.9928 1608343 TimTec1_003180 COc1cc(SC)ccc1C(=O)Nc2ccccc2C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A13 compound treatment -0.321 -0.49928 -0.4342 0.204 -0.02237 -0.0191 0.966 0.75519 0.6658 0.1227 0.1543 1728662 TimTec1_003181 CC(=O)Nc1ccc(NC(=O)CC(c2ccccc2)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A14 compound treatment 0.758 0.57972 0.5042 1.017 0.79063 0.6707 1.2 0.98919 0.796 1.1379 0.9838 1565572 TimTec1_003182 CCOC(=O)C1CCCN(C1)C(=O)c2cccc(C)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A15 compound treatment 0.981 0.80272 0.6981 1.472 1.2456 0.8698 1.667 1.4562 0.9751 1.4683 0.9911 1573195 TimTec1_003183 CC(C)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A16 compound treatment 0.423 0.24472 0.2128 1.206 0.97963 0.7627 0.568 0.35719 0.3149 0.745 0.8743 1133863 TimTec1_003184 COCC(C)NC(=O)c1ccc(NC(=O)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A17 compound treatment 1.403 1.2247 0.8935 0.964 0.73763 0.6308 0.791 0.58019 0.5115 1.1754 0.9735 1299790 TimTec1_003185 CC(Oc1ccccc1)C(=O)N(CC#N)CC#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A18 compound treatment 0.016 -0.16228 -0.1411 0.358 0.13163 0.1126 0.306 0.095193 0.0839 0.032 0.1606 1542766 TimTec1_003186 CCOC(=O)c1cccc(NC(=O)CCc2ccccc2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A19 compound treatment 0.397 0.21872 0.1902 0.4 0.17363 0.1485 0.667 0.45619 0.4022 0.4278 0.912 1681120 TimTec1_003187 CCC(C)C(=O)N1CCN(CC1)c2cccc(Cl)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A20 compound treatment -0.31 -0.48828 -0.4247 -0.55 -0.77637 -0.664 0.185 -0.025807 -0.0228 -0.6417 -0.8138 3210169 TimTec1_003188 Cn1nc(cc1C(=O)O)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A21 compound treatment 0.061 -0.11728 -0.102 -0.333 -0.55937 -0.4784 -0.065 -0.27581 -0.2432 -0.4755 -0.8704 3083375 TimTec1_003189 CCC(C)C(=O)Nc1cccc(c1)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A22 compound treatment 0.471 0.29272 0.2546 0.538 0.31163 0.2665 0.737 0.52619 0.4639 0.5687 0.9598 1652746 TimTec1_003190 COc1ccc(cc1)C2C=C(NC(=O)C2C#N)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A23 mock treatment 0.307 0.12872 0.1119 0.341 0.11463 0.098 0.345 0.13419 0.1183 0.1895 0.997 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 A24 mock treatment 0.45 0.27172 0.2363 0.62 0.39363 0.3366 0.039 -0.17181 -0.1515 0.2433 0.5552 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B01 compound treatment 1.903 1.7247 1.0509 2.252 2.0256 1.0895 2.116 1.9052 1.1002 1.871 0.9998 1388587 TimTec1_003191 O=S(=O)(NCCN1CCOCC1)c2ccc3ccccc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B02 compound treatment 1.061 0.88272 0.7459 0.83 0.60363 0.5162 0.844 0.63319 0.5583 1.051 0.9867 1707122 TimTec1_003192 COc1cc(cc(Cl)c1O)C2CSc3nc4sc5CCCCc5c4c(=O)n23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B03 compound treatment 0.12 -0.058282 -0.0507 0.096 -0.13037 -0.1115 0.368 0.15719 0.1386 -0.0136 -0.0736 1004002 TimTec1_003193 Nc1ccc(I)cc1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B04 compound treatment 1.371 1.1927 0.8814 1.399 1.1726 0.8426 1.882 1.6712 1.0395 1.5955 0.9958 1150946 TimTec1_003194 O=C1CC(C2COC1O2)N3c4cccc5cccc(c45)S3(=O)=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B05 compound treatment 1.907 1.7287 1.052 1.448 1.2216 0.8611 2.316 2.1052 1.1459 1.7661 0.9933 1120723 TimTec1_003195 CC(=O)Nc1cccc(OC(=O)c2ccoc2C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B06 compound treatment 0.317 0.13872 0.1206 1.408 1.1816 0.8461 0.242 0.031193 0.0275 0.574 0.6713 1185449 TimTec1_003196 CCCC(C(=O)N)C1=NC2(CCCCC2)Cc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B07 compound treatment 0.273 0.094718 0.0824 0.582 0.35563 0.3041 0.423 0.21219 0.1871 0.3312 0.9037 3083393 TimTec1_003197 Fc1ccc(CSc2nnc(SCc3ccccc3)s2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B08 compound treatment 0.975 0.79672 0.6929 0.538 0.31163 0.2665 1.211 1.0002 0.801 1.0164 0.9306 3210170 TimTec1_003198 OC(=O)c1ccc(/C=N/N2C(=O)c3cccc4cccc(C2=O)c34)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B09 compound treatment 1.0 0.82172 0.7147 0.91 0.68363 0.5847 0.657 0.44619 0.3934 0.9773 0.9737 3083394 TimTec1_003199 FC(F)(F)C(NC(=O)c1ccco1)(NC2=NCCS2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B10 compound treatment -0.146 -0.32428 -0.282 0.036 -0.19037 -0.1628 0.296 0.085193 0.0751 -0.2135 -0.6387 3210171 TimTec1_003200 Cc1nn(C)c(C)c1/C=C/C(=O)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B11 compound treatment 1.771 1.5927 1.0144 1.142 0.91563 0.7332 1.21 0.99919 0.8006 1.4712 0.9902 3210172 TimTec1_003201 COc1ccc(cc1)C2=C(Nc3ccc(cc3)C(=O)N4CCOCC4)c5ccccc5C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B12 compound treatment 0.867 0.68872 0.599 0.211 -0.01537 -0.0131 0.509 0.29819 0.2629 0.49 0.749 1429954 TimTec1_003202 CC(=O)ON1C(=O)c2cccc3c(Br)ccc(C1=O)c23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B13 compound treatment 2.079 1.9007 1.0951 1.701 1.4746 0.9464 2.146 1.9352 1.1074 1.818 0.9976 1329559 TimTec1_003203 COC(=O)c1ccccc1N(C)C(=O)c2cccc(c2)S(=O)(=O)N3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B14 compound treatment 0.542 0.36372 0.3163 -0.133 -0.35937 -0.3073 0.575 0.36419 0.3211 0.1906 0.3493 1642501 TimTec1_003204 CC(C)c1ccc(Nc2nc(nc(n2)N3CCCCC3)N4CCCCC4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B15 compound treatment 0.31 0.13172 0.1146 1.491 1.2646 0.8767 2.071 1.8602 1.0892 1.2011 0.8562 3083396 TimTec1_003205 CC/N=C/1\SC(CC(=O)N1CC)C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B16 compound treatment 1.314 1.1357 0.859 1.953 1.7266 1.0179 2.306 2.0952 1.1438 1.744 0.9934 1410726 TimTec1_003206 COc1cccc(c1)c2nnc(SCc3ccc(cc3)C(=O)O)n2CC=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B17 compound treatment 1.347 1.1687 0.8721 1.403 1.1766 0.8441 1.755 1.5442 1.0026 1.5697 0.9971 3083397 TimTec1_003207 FC(F)(F)c1cccc(c1)c2nc3ccccc3[nH]2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B18 compound treatment -0.076 -0.25428 -0.2212 0.634 0.40763 0.3486 -0.143 -0.35381 -0.3119 -0.1065 -0.2058 3210173 TimTec1_003208 COC(=O)c1ccc(/C=C/2\SC(=N)NC2=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B19 compound treatment -1.061 -1.2393 -1.0778 -1.054 -1.2804 -1.095 -0.867 -1.0778 -0.9503 -1.8031 -0.9981 3210174 TimTec1_003209 OC1(CC(NO1)c2ccccc2)C3(O)CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B20 compound treatment 2.145 1.9667 1.1105 2.188 1.9616 1.0752 1.5 1.2892 0.9182 1.7921 0.9968 1622985 TimTec1_003210 O=C1C2CC=CCC2C(=O)N1C3CC(=O)C4OCC3O4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B21 compound treatment -0.476 -0.65428 -0.569 -0.085 -0.31137 -0.2663 -0.369 -0.57981 -0.5112 -0.7774 -0.9598 1582803 TimTec1_003211 Nn1c(COc2ccc(Cl)cc2)nc3ccccc3c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B22 compound treatment 1.3 1.1217 0.8534 1.83 1.6036 0.9844 0.789 0.57819 0.5098 1.3554 0.9688 3083401 TimTec1_003212 OC(=O)CCc1nn2c3ccccc3nc2[nH]c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B23 mock treatment 0.348 0.16972 0.1476 0.762 0.53563 0.4581 1.144 0.93319 0.7697 0.7941 0.8747 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 B24 mock treatment 0.539 0.36072 0.3137 0.848 0.62163 0.5316 0.286 0.075193 0.0663 0.5263 0.8478 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C01 compound treatment -0.436 -0.61428 -0.5342 -1.051 -1.2774 -1.0924 -1.011 -1.2218 -1.0772 -1.5611 -0.9609 1543604 TimTec1_003213 O=S(=O)(Cc1ccccc1)Nc2nc3ccccc3s2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C02 compound treatment -0.165 -0.34328 -0.2986 -0.364 -0.59037 -0.5049 -0.714 -0.92481 -0.8154 -0.9346 -0.9305 3083402 TimTec1_003214 CN(C(=O)Cc1cccs1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C03 compound treatment 0.442 0.26372 0.2294 -0.059 -0.28537 -0.2441 0.591 0.38019 0.3352 0.185 0.3905 1605314 TimTec1_003215 CCCNC(=O)c1ccc(OCC)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C04 compound treatment -0.141 -0.31928 -0.2777 -0.458 -0.68437 -0.5853 0.138 -0.072807 -0.0642 -0.5353 -0.8223 1295085 TimTec1_003216 O=C(COc1ccccc1)N(Cc2ccccc2)c3ccccn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C05 compound treatment -0.324 -0.50228 -0.4368 0.629 0.40263 0.3443 0.183 -0.027807 -0.0245 -0.0676 -0.1213 3083405 TimTec1_003217 COc1cccc(c1)C(=O)N2CCCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C06 compound treatment 0.391 0.21272 0.185 -0.052 -0.27837 -0.2381 -0.252 -0.46281 -0.408 -0.2662 -0.5247 3210175 TimTec1_003218 CC(C)CC(=O)NCc1ccc(C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C07 compound treatment 0.617 0.43872 0.3816 1.255 1.0286 0.7842 1.223 1.0122 0.8065 1.1386 0.9586 3083407 TimTec1_003219 CCCNC(=O)c1ccccc1OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C08 compound treatment 0.023 -0.15528 -0.1351 0.086 -0.14037 -0.12 0.077 -0.13381 -0.118 -0.2154 -0.9981 3210176 TimTec1_003220 CCN(C(=O)CCc1ccccc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C09 compound treatment 1.184 1.0057 0.8039 1.566 1.3396 0.9028 0.542 0.33119 0.292 1.154 0.9279 1655477 TimTec1_003221 O=C(CC(c1ccccc1)c2ccccc2)Nc3ccccn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C10 compound treatment 0.595 0.41672 0.3624 0.339 0.11263 0.0963 0.378 0.16719 0.1474 0.35 0.8685 1506281 TimTec1_003222 COc1cc(NC(=O)CC(C)(C)C)c(OC)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C11 compound treatment -0.262 -0.44028 -0.3829 -0.375 -0.60137 -0.5143 -1.121 -1.3318 -1.1742 -1.196 -0.8939 1163628 TimTec1_003223 CCN(CC)C(=O)C1c2ccccc2Oc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C12 compound treatment -0.312 -0.49028 -0.4264 -0.078 -0.30437 -0.2603 -0.693 -0.90381 -0.7969 -0.8565 -0.9107 3083410 TimTec1_003224 CCC(C)C(=O)NCCc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C13 compound treatment 0.284 0.10572 0.0919 0.058 -0.16837 -0.144 0.314 0.10319 0.091 0.0225 0.1161 3210177 TimTec1_003225 CCOc1ccc(cc1)C(=O)N2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C14 compound treatment 0.389 0.21072 0.1833 0.321 0.09463 0.0809 0.031 -0.17981 -0.1585 0.061 0.2388 3083413 TimTec1_003226 COCC(C)NC(=O)c1cccs1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C15 compound treatment 0.736 0.55772 0.4851 0.316 0.08963 0.0767 0.892 0.68119 0.6006 0.6711 0.865 3210178 TimTec1_003227 CC(C)CCNC(=O)c1ccccc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C16 compound treatment 0.438 0.25972 0.2259 0.361 0.13463 0.1151 0.642 0.43119 0.3802 0.4164 0.9112 1703463 TimTec1_003228 COCC(C)NC(=O)c1ccc(OC(=O)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C17 compound treatment 0.74 0.56172 0.4885 -0.077 -0.30337 -0.2594 1.069 0.85819 0.7324 0.5551 0.6048 1178243 TimTec1_003229 CCC(C(=O)NCc1ccccn1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C18 compound treatment 0.434 0.25572 0.2224 1.079 0.85263 0.7026 1.034 0.82319 0.7141 0.9464 0.9222 1572580 TimTec1_003230 CCOC(=O)C1CCCN(C1)C(=O)CCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C19 compound treatment 0.117 -0.061282 -0.0533 -0.466 -0.69237 -0.5921 -0.202 -0.41281 -0.364 -0.5828 -0.836 3083416 TimTec1_003231 CC(C)N(Cc1ccccc1)S(=O)(=O)N(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C20 compound treatment 0.906 0.72772 0.6329 0.571 0.34463 0.2947 0.033 -0.17781 -0.1568 0.4451 0.622 1144496 TimTec1_003232 C=CCN(CC=C)C(=O)C1c2ccccc2Oc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C21 compound treatment -0.547 -0.72528 -0.6308 0.284 0.05763 0.0493 0.457 0.24619 0.2171 -0.2104 -0.3146 3083418 TimTec1_003233 Brc1ccc(CC(=O)N(CC=C)CC=C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C22 compound treatment 0.671 0.49272 0.4285 0.339 0.11263 0.0963 0.238 0.027193 0.024 0.3169 0.7204 1605852 TimTec1_003234 CCOC(=O)N1CCN(CC1)c2ccc3ccccc3n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C23 mock treatment 0.575 0.39672 0.345 0.754 0.52763 0.4512 0.279 0.068193 0.0601 0.4944 0.8656 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 C24 mock treatment 0.285 0.10672 0.0928 0.032 -0.19437 -0.1662 0.381 0.17019 0.1501 0.0442 0.1825 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D01 compound treatment 0.233 0.054718 0.0476 1.174 0.94763 0.7482 1.507 1.2962 0.9207 0.991 0.8347 3083420 TimTec1_003235 Cc1cccc(C)c1NC(=O)CCCSc2nnnn2c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D02 compound treatment 2.308 2.1297 1.1462 1.672 1.4456 0.9373 1.0 0.78919 0.6958 1.6046 0.9808 1267320 TimTec1_003236 O=C1CC(C2COC1O2)n3nc(Nc4ccccc4)n(c5ccccc5)c3=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D03 compound treatment 5.207 5.0287 1.489 4.463 4.2366 1.3925 3.941 3.7302 1.3904 2.4664 0.9995 3083422 TimTec1_003237 CN1[C@@H]([C@H](CC1=O)C(=O)O)c2cccnc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D04 compound treatment -0.581 -0.75928 -0.6604 -1.22 -1.4464 -1.237 -0.642 -0.85281 -0.7519 -1.5295 -0.9613 3210297 TimTec1_003238 Cc1[nH]c2ccccc2c1CCNCC(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D05 compound treatment -1.319 -1.4973 -1.3022 -1.172 -1.3984 -1.1959 0.158 -0.052807 -0.0466 -1.4692 -0.8307 1689355 TimTec1_003239 COc1ccc(NC(=O)NC2c3ccccc3Oc4ccccc24)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D06 compound treatment 0.948 0.76972 0.6694 0.98 0.75363 0.6445 1.48 1.2692 0.9109 1.2845 0.9871 3083425 TimTec1_003240 Cc1nnc(c2ccccc2)c(=O)n1/N=C/c3ccc4OCOc4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D07 compound treatment 2.118 1.9397 1.1043 1.681 1.4546 0.9402 2.576 2.3652 1.1984 1.8722 0.9952 1601274 TimTec1_003241 Cc1ccc(cc1)n2c(SCC(=O)N)nc3ccccc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D08 compound treatment -0.396 -0.57428 -0.4995 -0.31 -0.53637 -0.4587 -0.237 -0.44781 -0.3948 -0.7812 -0.9955 1532590 TimTec1_003242 C(NC1CCCCC1)c2cccn2c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D09 compound treatment -5.518 -5.6963 -4.9541 -4.418 -4.6444 -3.972 -6.991 -7.2018 -6.3497 -8.8195 -0.9821 3210298 TimTec1_003243 NNc1nc(NN)nc(Nc2cccc(c2)C(F)(F)F)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D10 compound treatment 0.254 0.075718 0.0659 0.4 0.17363 0.1485 0.013 -0.19781 -0.1744 0.0231 0.0968 3083428 TimTec1_003244 Cc1cc(n2ncnc2n1)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D11 compound treatment 0.733 0.55472 0.4824 0.561 0.33463 0.2862 0.725 0.51419 0.4534 0.7055 0.9782 3210299 TimTec1_003245 NC1=C(C#N)C(C2=C(CCC2)N1c3sc4CCCCc4c3C#N)(C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D12 compound treatment -2.211 -2.3893 -2.078 -1.573 -1.7994 -1.5389 -1.942 -2.1528 -1.8981 -3.1841 -0.9927 3083430 TimTec1_003246 COc1ccc(cc1)C2CC(=NO2)C3(C)CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D13 compound treatment -1.476 -1.6543 -1.4387 -1.842 -2.0684 -1.7689 -1.56 -1.7708 -1.5613 -2.7534 -0.9963 1610817 TimTec1_003247 CCC1OC(=Nc2ccccc12)c3cccc(OC)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D14 compound treatment 0.753 0.57472 0.4998 0.67 0.44363 0.3794 1.67 1.4592 0.9761 1.0712 0.9231 3083432 TimTec1_003248 Cc1ccc(CCSc2ccc(Cl)c(Cl)c2)cn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D15 compound treatment 1.933 1.7547 1.0588 2.0 1.7736 1.03 2.064 1.8532 1.0875 1.8338 0.9998 3210300 TimTec1_003249 Cc1c(CCNC(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(F)(F)F)c3ccccc3n1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D16 compound treatment -0.53 -0.70828 -0.616 -0.413 -0.63937 -0.5468 -0.244 -0.45481 -0.401 -0.9029 -0.9855 3083457 TimTec1_003250 Brc1ccc(CSc2nccn2Cc3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D17 compound treatment 0.309 0.13072 0.1137 0.106 -0.12037 -0.1029 -0.096 -0.30681 -0.2705 -0.15 -0.4823 1520066 TimTec1_003251 CC1CCCN(C1C)S(=O)(=O)c2cccc3c(cccc23)S(=O)(=O)N4CCCC(C)C4C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D18 compound treatment -0.26 -0.43828 -0.3812 -0.371 -0.59737 -0.5109 0.256 0.045193 0.0398 -0.492 -0.7704 3083459 TimTec1_003252 NC(=O)SCC(=O)Nc1ccc(Cl)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D19 compound treatment 0.772 0.59372 0.5164 0.68 0.45363 0.388 0.849 0.63819 0.5627 0.847 0.9888 3210301 TimTec1_003253 Nc1cc(=O)[nH]c(S/C=C/c2ccccc2)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D20 compound treatment 1.102 0.92372 0.7659 1.184 0.95763 0.7527 0.855 0.64419 0.568 1.2047 0.9917 3083461 TimTec1_003254 C=CCS/C(=N\n1cnc2ccccc2c1=O)/N3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D21 compound treatment -2.339 -2.5173 -2.1893 -1.806 -2.0324 -1.7381 -1.789 -1.9998 -1.7632 -3.2855 -0.9941 1275489 TimTec1_003255 CCOC(=O)C1=C(NC(=O)C(C#N)C21CCCCC2)SCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D22 compound treatment 0.398 0.21972 0.1911 1.443 1.2166 0.8592 1.015 0.80419 0.704 1.0128 0.8986 1429911 TimTec1_003256 O=C(CSc1nc2ccccc2s1)Nc3ccncc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D23 mock treatment 0.584 0.40572 0.3529 0.273 0.04663 0.0399 0.621 0.41019 0.3617 0.4356 0.8593 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 D24 mock treatment 0.623 0.44472 0.3868 0.443 0.21663 0.1853 0.525 0.31419 0.277 0.4902 0.9602 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E01 compound treatment 3.413 3.2347 1.3241 2.761 2.5346 1.1874 2.383 2.1722 1.1601 2.1198 0.9983 1553246 TimTec1_003257 Brc1cccc(c1)C(=O)N2CCc3ccccc3C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E02 compound treatment 0.0 -0.17828 -0.1551 0.009 -0.21737 -0.1859 0.053 -0.15781 -0.1391 -0.2772 -0.9927 3083464 TimTec1_003258 CN(C)S(=O)(=O)N(C)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E03 compound treatment 1.047 0.86872 0.7389 1.621 1.3946 0.921 1.418 1.2072 0.8876 1.4708 0.9957 1180821 TimTec1_003259 CCOc1ccc(cc1)C(=O)NC(C)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E04 compound treatment 0.589 0.41072 0.3572 1.289 1.0626 0.7986 0.568 0.35719 0.3149 0.8491 0.9132 1212826 TimTec1_003260 CCOC(=O)C1CCN(CC1)C(=O)COc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E05 compound treatment 0.508 0.32972 0.2868 0.271 0.04463 0.0382 0.083 -0.12781 -0.1127 0.1225 0.3947 3210302 TimTec1_003261 CCN(CC)C(=O)c1cccc(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E06 compound treatment -0.117 -0.29528 -0.2568 0.056 -0.17037 -0.1457 0.041 -0.16981 -0.1497 -0.3188 -0.9631 3210303 TimTec1_003262 CCCC(C)C(=O)NCc1ccc(C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E07 compound treatment 0.289 0.11072 0.0963 0.3 0.07363 0.063 0.0 -0.21081 -0.1859 -0.0154 -0.0703 1476178 TimTec1_003263 CC1CC(C)CN(C1)C(=O)c2ccccc2OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E08 compound treatment -0.855 -1.0333 -0.8987 -1.043 -1.2694 -1.0856 -0.845 -1.0558 -0.9309 -1.6831 -0.9965 3210304 TimTec1_003264 CCN(C1CCCCC1)C(=O)CCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E09 compound treatment 0.386 0.20772 0.1807 -0.42 -0.64637 -0.5528 0.659 0.44819 0.3952 0.0133 0.0189 1131761 TimTec1_003265 COc1ccccc1CC(=O)NC2CCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E10 compound treatment 0.937 0.75872 0.6599 0.984 0.75763 0.6479 0.985 0.77419 0.6826 1.1492 0.9998 1709116 TimTec1_003266 CC(C)(C)CC(=O)NCc1ccc(cc1)S(=O)(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E11 compound treatment -0.126 -0.30428 -0.2646 0.282 0.05563 0.0476 -0.631 -0.84181 -0.7422 -0.5538 -0.7016 1613437 TimTec1_003267 O=C(NC1CCCC1)C2c3ccccc3Oc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E12 compound treatment -0.333 -0.51128 -0.4447 -0.633 -0.85937 -0.735 -0.697 -0.90781 -0.8004 -1.1432 -0.9736 1434161 TimTec1_003268 CCCC(C)C(=O)Nc1ccc(cc1)S(=O)(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E13 compound treatment -0.124 -0.30228 -0.2629 -0.586 -0.81237 -0.6948 -0.596 -0.80681 -0.7113 -0.9636 -0.9369 1616704 TimTec1_003269 NC(=O)c1ccccc1NC(=O)Cc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E14 compound treatment 1.703 1.5247 0.9944 1.55 1.3236 0.8973 1.935 1.7242 1.054 1.7007 0.9978 1260520 TimTec1_003270 CCOC(=O)C1CCCN(C1)S(=O)(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E15 compound treatment 0.345 0.16672 0.145 0.285 0.05863 0.0501 0.252 0.041193 0.0363 0.1336 0.8476 3083469 TimTec1_003271 CC(C)CCNC(=O)c1cccc(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E16 compound treatment 0.075 -0.10328 -0.0898 0.183 -0.04337 -0.0371 -0.131 -0.34181 -0.3014 -0.2473 -0.7809 1590237 TimTec1_003272 CCC(CC)NC(=O)Cc1ccccc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E17 compound treatment 0.298 0.11972 0.1041 0.608 0.38163 0.3264 0.396 0.18519 0.1633 0.3428 0.9033 1731442 TimTec1_003273 CC(C)(C)CC(=O)NCc1ccccn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E18 compound treatment -0.007 -0.18528 -0.1611 0.459 0.23263 0.199 0.309 0.098193 0.0866 0.0718 0.2657 1659601 TimTec1_003274 CCOC(=O)c1cccc(NC(=O)C(C)(C)CC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E19 compound treatment 0.543 0.36472 0.3172 0.78 0.55363 0.4735 1.011 0.80019 0.7018 0.8617 0.9531 1275025 TimTec1_003275 CC(C)N(Cc1ccccc1)C(=O)COc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E20 compound treatment 0.696 0.51772 0.4503 0.693 0.46663 0.3991 1.038 0.82719 0.7163 0.9039 0.9663 1917477 TimTec1_003276 CC(=O)N1[C@@H](CS[C@@H]1c2ccc(F)cc2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E21 compound treatment -0.454 -0.63228 -0.5499 -1.069 -1.2954 -1.1078 -0.588 -0.79881 -0.7043 -1.3637 -0.9582 3210305 TimTec1_003277 CC(NS(=O)(=O)N(C)C)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E22 compound treatment 0.571 0.39272 0.3416 0.681 0.45463 0.3888 0.912 0.70119 0.6182 0.7786 0.9657 1301346 TimTec1_003278 CC(=O)Nc1ccc(OS(=O)Nc2nnc(C)c3ccccc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E23 mock treatment 0.133 -0.045282 -0.0394 0.407 0.18063 0.1545 0.148 -0.062807 -0.0554 0.0345 0.2043 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 E24 mock treatment 0.532 0.35372 0.3076 0.802 0.57563 0.4923 0.587 0.37619 0.3317 0.6533 0.9772 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F01 compound treatment 2.629 2.4507 1.2078 2.361 2.1346 1.1127 2.807 2.5962 1.2395 2.0554 0.999 3210306 TimTec1_003279 COc1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F02 compound treatment 1.654 1.4757 0.9793 0.107 -0.11937 -0.1021 1.057 0.84619 0.7262 0.9258 0.7567 3210307 TimTec1_003280 CCC(NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O)C2(CC3CC4CC(C3)C2)C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F03 compound treatment 2.252 2.0737 1.1343 3.191 2.9646 1.2532 4.157 3.9462 1.4124 2.1939 0.996 1357383 TimTec1_003281 CC(=CCNc1ncnc2nc[nH]c12)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F04 compound treatment 1.909 1.7307 1.0525 1.672 1.4456 0.9373 2.159 1.9482 1.1105 1.79 0.9976 1458922 TimTec1_003282 COc1ccc(CCNC(=O)Cc2c(SC)c3ccccc3n2Cc4ccccc4)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F05 compound treatment 1.495 1.3167 0.9268 1.048 0.82163 0.6869 1.368 1.1572 0.868 1.4328 0.9925 3210308 TimTec1_003283 CC(C)(C)N1C(=O)NC(=O)/C(=C/c2cc3ccccc3[nH]2)/C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F06 compound treatment -0.082 -0.26028 -0.2264 1.22 0.99363 0.7689 0.344 0.13319 0.1174 0.381 0.4704 1611563 TimTec1_003284 Cc1cc(c2ncccc2c1)S(=O)(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F07 compound treatment -0.304 -0.48228 -0.4194 -0.581 -0.80737 -0.6905 0.073 -0.13781 -0.1215 -0.711 -0.8702 1415079 TimTec1_003285 Cc1ccc(cc1)n2c(SCC(=O)Nc3c(C)cccc3C)nc4ccccc4c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F08 compound treatment 2.798 2.6197 1.2365 2.917 2.6906 1.2128 2.819 2.6082 1.2415 2.1309 0.9999 1631498 TimTec1_003286 COC(=O)c1ccc2nc(NC(=O)CN3C(=O)CCC3=O)sc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F09 compound treatment 1.125 0.94672 0.7769 0.986 0.75963 0.6497 0.936 0.72519 0.6394 1.1928 0.9959 1658377 TimTec1_003287 C1CC1C#CC(N2CCOCC2)N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F10 compound treatment 1.641 1.4627 0.9753 1.846 1.6196 0.9889 1.448 1.2372 0.899 1.6531 0.9991 1133097 TimTec1_003288 COC(=O)CNS(=O)(=O)c1ccc(I)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F11 compound treatment -0.607 -0.78528 -0.683 -0.632 -0.85837 -0.7341 -0.682 -0.89281 -0.7872 -1.2726 -0.9983 3210422 TimTec1_003289 COc1ccc(/C=C\2/C3CCC(C)(C2=O)C3(C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F12 compound treatment -0.045 -0.22328 -0.1942 -0.165 -0.39137 -0.3347 -0.521 -0.73181 -0.6452 -0.6779 -0.901 1395696 TimTec1_003290 CCOC(=O)Oc1c(Cl)cc2oc(=O)sc2c1Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F13 compound treatment -0.351 -0.52928 -0.4603 -0.06 -0.28637 -0.2449 -0.308 -0.51881 -0.4574 -0.6713 -0.9678 1432636 TimTec1_003291 Clc1ccc(cc1)C(=O)CCNc2ccc(Cc3ccncc3)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F14 compound treatment 2.495 2.3167 1.1833 1.025 0.79863 0.6749 1.312 1.1012 0.8451 1.5608 0.9736 3083482 TimTec1_003292 CC(=O)N/C(=C/c1ccccc1)/C(=O)Nc2ccc(I)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F15 compound treatment 1.35 1.1717 0.8733 1.191 0.96463 0.7559 0.882 0.67119 0.5918 1.2823 0.9881 1541061 TimTec1_003293 Cn1c(SCc2ccc3OCOc3c2)nc4ccccc4c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F16 compound treatment 1.09 0.91172 0.7602 1.765 1.5386 0.9657 1.984 1.7732 1.067 1.6124 0.9907 1611110 TimTec1_003294 O=C(CSc1nc2ccccc2o1)OCC(=O)N3c4ccccc4Sc5ccccc35 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F17 compound treatment 0.692 0.51372 0.4468 0.483 0.25663 0.2195 0.677 0.46619 0.411 0.622 0.9635 1592970 TimTec1_003295 CC(C)CSc1cc(cc(c1C)S(=O)(=O)c2ccccc2)N3C(=O)c4ccccc4C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F18 compound treatment 0.123 -0.055282 -0.0481 1.328 1.1016 0.8146 0.229 0.018193 0.016 0.4518 0.5536 1602870 TimTec1_003296 CC1CCCCN1S(=O)(=O)c2ccc(cc2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F19 compound treatment 0.432 0.25372 0.2207 -0.351 -0.57737 -0.4938 0.39 0.17919 0.158 -0.0665 -0.118 1517220 TimTec1_003297 CCC(NS(=O)(=O)c1cc(C)ccc1OC)C2(CC3CC4CC(C3)C2)C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F20 compound treatment -0.404 -0.58228 -0.5064 -0.784 -1.0104 -0.8641 0.071 -0.13981 -0.1233 -0.8624 -0.8546 3083487 TimTec1_003298 Fc1ccc(COc2cccc(/C=C/3\NC(=S)NC3=O)c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F21 compound treatment 0.232 0.053718 0.0467 0.385 0.15863 0.1357 0.62 0.40919 0.3608 0.3136 0.8077 1551647 TimTec1_003299 CCCc1nnc(s1)N(Cc2ccc(Cl)cc2)C(=O)c3ccc(C)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F22 compound treatment 0.503 0.32472 0.2824 0.775 0.54863 0.4692 -0.017 -0.22781 -0.2009 0.318 0.5451 3083489 TimTec1_003300 FC(F)(F)c1nc(SCc2ccccc2)c(C#N)cc1C(=O)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F23 mock treatment 0.122 -0.056282 -0.0489 0.853 0.62663 0.5359 0.627 0.41619 0.3669 0.493 0.7569 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 F24 mock treatment 0.783 0.60472 0.5259 0.763 0.53663 0.4589 0.73 0.51919 0.4578 0.8329 0.9978 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G01 compound treatment -0.843 -1.0213 -0.8882 -0.97 -1.1964 -1.0232 -0.852 -1.0628 -0.9371 -1.6445 -0.9983 1314654 TimTec1_003301 COc1ccc(CNC(=O)c2ccc(OC)cc2OC)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G02 compound treatment 1.015 0.83672 0.7225 0.386 0.15963 0.1365 0.652 0.44119 0.389 0.7205 0.8662 1658255 TimTec1_003302 COc1cc(SC)ccc1C(=O)N(C)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G03 compound treatment 0.544 0.36572 0.3181 0.664 0.43763 0.3743 0.286 0.075193 0.0663 0.438 0.8837 1190937 TimTec1_003303 CCOc1ccc(cc1)C(=O)N2CC(C)CC(C)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G04 compound treatment 0.459 0.28072 0.2441 0.643 0.41663 0.3563 0.637 0.42619 0.3758 0.5636 0.9845 3083492 TimTec1_003304 CCCC(C)C(=O)Nc1cccc(Br)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G05 compound treatment 0.036 -0.14228 -0.1237 -0.17 -0.39637 -0.339 0.057 -0.15381 -0.1356 -0.3455 -0.8961 3083496 TimTec1_003305 CCNC(=O)c1cccc(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G06 compound treatment 0.044 -0.13428 -0.1168 0.884 0.65763 0.5624 0.296 0.085193 0.0751 0.3007 0.519 3210423 TimTec1_003306 COc1cc(SC)ccc1C(=O)NCCCn2ccnc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G07 compound treatment 0.42 0.24172 0.2102 0.983 0.75663 0.6471 0.941 0.73019 0.6438 0.8667 0.9252 1444060 TimTec1_003307 CC(=O)Oc1ccccc1C(=O)NCC2CCCO2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G08 compound treatment 0.955 0.77672 0.6755 0.54 0.31363 0.2682 0.317 0.10619 0.0936 0.5989 0.8173 1696246 TimTec1_003308 CCC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G09 compound treatment 0.165 -0.013282 -0.0116 0.967 0.74063 0.6334 0.36 0.14919 0.1315 0.435 0.6723 1723016 TimTec1_003309 O=C(NCCN1CCOCC1)c2ccccc2Oc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G10 compound treatment 0.408 0.22972 0.1998 -0.394 -0.62037 -0.5306 -0.123 -0.33381 -0.2943 -0.3609 -0.565 3210424 TimTec1_003310 CN(C)S(=O)(=O)Nc1ccccc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G11 compound treatment -0.883 -1.0613 -0.923 -0.373 -0.59937 -0.5126 -0.954 -1.1648 -1.027 -1.4218 -0.9653 1134633 TimTec1_003311 CCN(Cc1ccccc1)C(=O)N2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G12 compound treatment 0.4 0.22172 0.1928 -0.082 -0.30837 -0.2637 0.441 0.23019 0.203 0.0762 0.1982 1547792 TimTec1_003312 CCCC(C)C(=O)Nc1ccc(NC(=O)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G13 compound treatment -0.291 -0.46928 -0.4081 -0.26 -0.48637 -0.416 -0.338 -0.54881 -0.4839 -0.7552 -0.997 3083508 TimTec1_003313 NC(=O)c1ccccc1NC(=O)c2cccc(Br)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G14 compound treatment 0.906 0.72772 0.6329 0.59 0.36363 0.311 0.707 0.49619 0.4375 0.7975 0.961 1361334 TimTec1_003314 COCC(C)NS(=O)(=O)c1c(C)cc(C)cc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G15 compound treatment 0.236 0.057718 0.0502 0.636 0.40963 0.3503 0.625 0.41419 0.3652 0.4421 0.8693 1303565 TimTec1_003315 CC(C)CCNS(=O)(=O)Cc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G16 compound treatment 0.37 0.19172 0.1667 0.294 0.06763 0.0578 -0.01 -0.22081 -0.1947 0.0173 0.0657 1132078 TimTec1_003316 NS(=O)(=O)c1ccc(CCNC(=O)CC(c2ccccc2)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G17 compound treatment 0.327 0.14872 0.1293 0.385 0.15863 0.1357 0.489 0.27819 0.2453 0.2946 0.9544 3084684 TimTec1_003317 Cc1cc(C)cc(NC(=O)Cc2cccs2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G18 compound treatment -0.094 -0.27228 -0.2368 -0.367 -0.59337 -0.5075 -0.145 -0.35581 -0.3137 -0.6108 -0.9516 3084685 TimTec1_003318 CCC(C)(C)C(=O)N1CCC(CC1)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G19 compound treatment 0.168 -0.010282 -0.0089 -0.171 -0.39737 -0.3398 0.357 0.14619 0.1289 -0.127 -0.3492 1406144 TimTec1_003319 CC(Oc1ccccc1)C(=O)NC2CCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G20 compound treatment -0.523 -0.70128 -0.6099 -1.073 -1.2994 -1.1112 -0.674 -0.88481 -0.7801 -1.4441 -0.9702 3210425 TimTec1_003320 Cc1ccc(cc1)c2nc3sc4nc5ccccc5nc4n3n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G21 compound treatment 0.165 -0.013282 -0.0116 0.47 0.24363 0.2084 -0.013 -0.22381 -0.1973 -3.0E-4 -0.001 1483366 TimTec1_003321 CCCC(C)C(=O)NCc1ccccc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G22 compound treatment 0.036 -0.14228 -0.1237 0.271 0.04463 0.0382 0.392 0.18119 0.1598 0.0428 0.2083 1622726 TimTec1_003322 O=C(NCCc1nc2ccccc2[nH]1)C3COc4ccccc4O3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G23 mock treatment 0.465 0.28672 0.2494 0.626 0.39963 0.3418 0.718 0.50719 0.4472 0.5995 0.9738 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 G24 mock treatment 0.016 -0.16228 -0.1411 -0.404 -0.63037 -0.5391 0.392 0.18119 0.1598 -0.3005 -0.5184 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H01 compound treatment -0.735 -0.91328 -0.7943 -0.332 -0.55837 -0.4775 -0.212 -0.42281 -0.3728 -0.9495 -0.9505 3084686 TimTec1_003323 FC(F)(F)c1ccc(COc2ccc3cc(c4ccccn4)c(=O)oc3c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H02 compound treatment 1.679 1.5007 0.9871 1.218 0.99163 0.768 1.847 1.6362 1.0296 1.6078 0.9925 1383752 TimTec1_003324 OC1(CC(=O)C2CC3CC2C=C3)C(=O)Nc4ccccc41 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H03 compound treatment 0.504 0.32572 0.2833 0.785 0.55863 0.4778 0.481 0.27019 0.2382 0.5769 0.9546 3084687 TimTec1_003325 CCOC(=O)c1cc(C(=O)OCC)n(C)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H04 compound treatment -0.817 -0.99528 -0.8656 -0.667 -0.89337 -0.764 -0.394 -0.60481 -0.5332 -1.2487 -0.9819 3210426 TimTec1_003326 Cc1ccccc1n2c(CSC(=N)N)nc3ccccc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H05 compound treatment -1.009 -1.1873 -1.0326 0.293 0.06663 0.057 0.319 0.10819 0.0954 -0.5082 -0.4893 3084688 TimTec1_003327 O=C(N/C=N/C(=O)c1cccnc1)c2cccnc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H06 compound treatment 0.365 0.18672 0.1624 0.329 0.10263 0.0878 0.129 -0.081807 -0.0721 0.1028 0.5186 1564884 TimTec1_003328 CN1CCN(CC1)S(=O)(=O)c2cccc3cccnc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H07 compound treatment -0.064 -0.24228 -0.2107 -0.082 -0.30837 -0.2637 0.162 -0.048807 -0.043 -0.2988 -0.8779 3210427 TimTec1_003329 Cc1ccc(cc1)n2c(SCC(=O)C(C)(C)C)nnc2c3ccncc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H08 compound treatment 1.035 0.85672 0.7328 0.647 0.42063 0.3597 0.93 0.71919 0.6341 0.9969 0.9644 3084689 TimTec1_003330 Nc1nc(SCC#N)c(C#N)c(c1C#N)c2cccc(F)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H09 compound treatment 0.367 0.18872 0.1641 0.485 0.25863 0.2212 0.058 -0.15281 -0.1347 0.1447 0.4719 3210428 TimTec1_003331 CCC(=O)NC(Nc1sc2CCCc2c1C(=O)OC)(C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H10 compound treatment 0.645 0.46672 0.4059 0.822 0.59563 0.5094 0.415 0.20419 0.18 0.6324 0.9358 3084690 TimTec1_003332 Cc1noc(c1I)c2ccc3OCOc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H11 compound treatment 0.631 0.45272 0.3937 0.6 0.37363 0.3195 0.465 0.25419 0.2241 0.5412 0.9762 3084691 TimTec1_003333 NC1=C(C#N)C(NN1c2ccccc2)(C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H12 compound treatment -0.337 -0.51528 -0.4481 -0.175 -0.40137 -0.3433 -0.007 -0.21781 -0.192 -0.5678 -0.9522 1616513 TimTec1_003334 Ic1ccc(NC(=O)CC2CCOCC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H13 compound treatment 0.029 -0.14928 -0.1298 -0.113 -0.33937 -0.2902 -0.348 -0.55881 -0.4927 -0.527 -0.8987 3210429 TimTec1_003335 Cc1cc(C)c(C#N)c(SCSc2ccccc2)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H14 compound treatment 0.76 0.58172 0.5059 0.289 0.06263 0.0536 0.596 0.38519 0.3396 0.5191 0.8486 3084692 TimTec1_003336 Cn1nnnc1SCC(=O)Nc2nccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H15 compound treatment 0.0 -0.17828 -0.1551 -0.312 -0.53837 -0.4604 -0.38 -0.59081 -0.5209 -0.6561 -0.9211 3210430 TimTec1_003337 Cc1ccc(cc1)C(=O)OCC2OC(O)C(O)C2OC(=O)c3ccc(C)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H16 compound treatment -0.099 -0.27728 -0.2412 -1.059 -1.2854 -1.0993 -0.109 -0.31981 -0.282 -0.9367 -0.8074 1327025 TimTec1_003338 CC1C2CC(CC1(C)C)N(C2)C(=O)c3ccc(cc3)N4C(=O)c5ccccc5C4=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H17 compound treatment -0.221 -0.39928 -0.3473 0.478 0.25163 0.2152 -0.072 -0.28281 -0.2493 -0.2202 -0.4601 3084693 TimTec1_003339 COc1ccc2nc(N3CCCCC3)c(/C=C/4\N=C(OC4=O)c5ccccc5)cc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H18 compound treatment 0.508 0.32972 0.2868 0.562 0.33563 0.287 0.754 0.54319 0.4789 0.6078 0.9683 3210431 TimTec1_003340 O=c1[nH]c(CN2CCCCC2)nc3c4ccccc4oc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H19 compound treatment 2.431 2.2527 1.171 2.593 2.3666 1.1579 2.707 2.4962 1.2223 2.0503 0.9997 1074832 TimTec1_003341 OC(=O)CCN1CCCc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H20 compound treatment 1.026 0.84772 0.7282 0.71 0.48363 0.4136 1.114 0.90319 0.7551 1.0952 0.9712 3210432 TimTec1_003342 O=C1CC(S/C(=N/c2ccccc2)/Nc3ccccc3)C(=O)N1CCc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H21 compound treatment -0.396 -0.57428 -0.4995 -0.271 -0.49737 -0.4254 -0.079 -0.28981 -0.2555 -0.6815 -0.9679 3084694 TimTec1_003343 COC(=O)C(CC(=O)c1ccc(Br)cc1)(Cc2ccc(Br)cc2)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H22 compound treatment 0.081 -0.097282 -0.0846 0.073 -0.15337 -0.1312 -0.162 -0.37281 -0.3287 -0.3144 -0.8639 3210433 TimTec1_003344 CC/C(=C\C(=O)c1ccc(Br)cc1)/O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H23 mock treatment -0.259 -0.43728 -0.3803 0.473 0.24663 0.2109 0.435 0.22419 0.1977 0.0163 0.0342 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 H24 mock treatment 0.69 0.51172 0.445 0.154 -0.07237 -0.0619 0.588 0.37719 0.3326 0.4132 0.7392 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I01 compound treatment -0.215 -0.39328 -0.342 -0.43 -0.65637 -0.5613 -0.654 -0.86481 -0.7625 -0.9618 -0.9554 1172830 TimTec1_003345 COc1ccc(cc1OC)C(=O)N2CCc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I02 compound treatment -0.062 -0.24028 -0.209 0.181 -0.04537 -0.0388 0.57 0.35919 0.3167 0.0398 0.1043 3210434 TimTec1_003346 CCN(CC)C(=O)Cc1ccc(Br)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I03 compound treatment -0.028 -0.20628 -0.1794 -0.15 -0.37637 -0.3219 0.393 0.18219 0.1606 -0.1967 -0.4892 1474996 TimTec1_003347 CCOc1ccccc1NC(=O)c2ccco2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I04 compound treatment 0.333 0.15472 0.1346 0.297 0.07063 0.0604 0.237 0.026193 0.0231 0.1259 0.8433 1142378 TimTec1_003348 COc1ccc(CNS(=O)(=O)N(C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I05 compound treatment 0.88 0.70172 0.6103 0.616 0.38963 0.3332 0.6 0.38919 0.3431 0.7429 0.958 3210550 TimTec1_003349 COc1cccc(c1)C(=O)N2CCCCC2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I06 compound treatment -0.284 -0.46228 -0.4021 -0.69 -0.91637 -0.7837 -0.724 -0.93481 -0.8242 -1.1604 -0.962 1492690 TimTec1_003350 COc1ccccc1NC(=O)Cc2ccc(Br)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I07 compound treatment 2.495 2.3167 1.1833 2.882 2.6556 1.2072 2.689 2.4782 1.2191 2.084 0.9999 3210551 TimTec1_003351 CN(C)C(=O)c1ccccc1OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I08 compound treatment 0.065 -0.11328 -0.0985 0.296 0.06963 0.0595 0.16 -0.050807 -0.0448 -0.0484 -0.3915 3084695 TimTec1_003352 O=C(Cc1cccs1)N2CCc3ccccc3C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I09 compound treatment -0.848 -1.0263 -0.8926 -0.773 -0.99937 -0.8547 -0.904 -1.1148 -0.9829 -1.5763 -0.9983 1220667 TimTec1_003353 COC(=O)c1ccccc1NC(=O)c2ccc3OCOc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I10 compound treatment -0.151 -0.32928 -0.2864 -0.28 -0.50637 -0.4331 -0.576 -0.78681 -0.6937 -0.8159 -0.9416 3084696 TimTec1_003354 CCN(C1CCCCC1)C(=O)CC(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I11 compound treatment -0.936 -1.1143 -0.9691 -1.036 -1.2624 -1.0796 -1.056 -1.2668 -1.1169 -1.8277 -0.9982 1615201 TimTec1_003355 CCCCC(CC)C(=O)Nc1cc(OC)ccc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I12 compound treatment 0.689 0.51072 0.4442 1.08 0.85363 0.7031 0.931 0.72019 0.635 1.029 0.9834 1644031 TimTec1_003356 CCCC(C)C(=O)NCc1ccncc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I13 compound treatment -0.189 -0.36728 -0.3194 0.078 -0.14837 -0.1269 0.664 0.45319 0.3996 -0.027 -0.0512 1727106 TimTec1_003357 NC(=O)c1ccccc1NC(=O)CC(c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I14 compound treatment -0.041 -0.21928 -0.1907 0.215 -0.01137 -0.0097 0.705 0.49419 0.4357 0.1358 0.2855 1241961 TimTec1_003358 COCC(C)NS(=O)(=O)c1ccc(F)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I15 compound treatment 0.164 -0.014282 -0.0124 0.505 0.27863 0.2383 0.476 0.26519 0.2338 0.2654 0.7944 3210552 TimTec1_003359 CC(C)(C)NC(=O)Cc1ccc(Br)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I16 compound treatment 0.686 0.50772 0.4416 0.789 0.56263 0.4812 0.582 0.37119 0.3273 0.7217 0.988 1125244 TimTec1_003360 CCC(CC)NC(=O)c1ccc2OCOc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I17 compound treatment -0.036 -0.21428 -0.1864 -0.066 -0.29237 -0.25 -0.024 -0.23481 -0.207 -0.3715 -0.9924 3084697 TimTec1_003361 CCC(C)(C)C(=O)Nc1cc(C)cc(C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I18 compound treatment 0.175 -0.0032825 -0.0029 0.171 -0.05537 -0.0474 0.183 -0.027807 -0.0245 -0.0431 -0.8079 1302744 TimTec1_003362 CCC(C)(C)C(=O)NCc1ccc2OCOc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I19 compound treatment 0.255 0.076718 0.0667 0.35 0.12363 0.1057 0.232 0.021193 0.0187 0.1104 0.873 3084700 TimTec1_003363 Brc1ccc(CC(=O)Nc2nccs2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I20 compound treatment 0.612 0.43372 0.3772 0.33 0.10363 0.0886 -0.163 -0.37381 -0.3296 0.0787 0.1546 3210553 TimTec1_003364 Cc1nn(c2OC(=C(C#N)C(c12)(C(F)(F)F)C(F)(F)F)N)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I21 compound treatment -0.429 -0.60728 -0.5282 -0.212 -0.43837 -0.3749 0.116 -0.094807 -0.0836 -0.5696 -0.8723 1183466 TimTec1_003365 COc1ccccc1CNC(=O)C(C)Oc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I22 compound treatment 0.368 0.18972 0.165 0.963 0.73663 0.63 -0.307 -0.51781 -0.4565 0.1954 0.2457 1258450 TimTec1_003366 O=C1CS(=O)(=O)C(N1c2ccccc2)c3ccc(Oc4ccccc4)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I23 mock treatment 0.552 0.37372 0.325 0.467 0.24063 0.2058 0.5 0.28919 0.255 0.4537 0.983 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 I24 mock treatment 0.227 0.048718 0.0424 0.262 0.03563 0.0305 0.206 -0.004807 -0.0042 0.0396 0.7564 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J01 compound treatment 0.237 0.058718 0.0511 1.434 1.2076 0.8559 1.368 1.1572 0.868 1.0247 0.8399 1010972 TimTec1_003367 C(Cc1ccccn1)c2ccccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J02 compound treatment -0.775 -0.95328 -0.8291 -1.094 -1.3204 -1.1292 -0.319 -0.52981 -0.4671 -1.4003 -0.9483 1550058 TimTec1_003368 CC1(OC(=N)C2(C#N)C1c3ccccc3)OC(c4ccccc4)C2(C#N)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J03 compound treatment 1.642 1.4637 0.9756 1.961 1.7346 1.02 1.588 1.3772 0.949 1.7001 0.9996 3084706 TimTec1_003369 OC(=O)c1ccn(COc2ccccc2)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J04 compound treatment 0.437 0.25872 0.225 -0.27 -0.49637 -0.4245 0.756 0.54519 0.4807 0.1623 0.2389 1414868 TimTec1_003370 Oc1c(oc2ccccc2c1=O)c3ccc(F)c(Oc4ccccc4)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J05 compound treatment 0.635 0.45672 0.3972 0.277 0.05063 0.0433 0.836 0.62519 0.5512 0.5726 0.841 3084708 TimTec1_003371 Cc1nnc(o1)C(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J06 compound treatment 0.052 -0.12628 -0.1098 1.55 1.3236 0.8973 0.58 0.36919 0.3255 0.6426 0.6688 1397012 TimTec1_003372 OC(=O)c1cn(C2CC2)c3cc(N4CCN(CC4)C(=S)S)c(F)cc3c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J07 compound treatment 1.072 0.89372 0.7513 1.626 1.3996 0.9226 1.718 1.5072 0.9912 1.5388 0.9936 1297192 TimTec1_003373 CCOc1ccc(cc1)n2c(SCC(=O)N)nc3ccccc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J08 compound treatment -0.136 -0.31428 -0.2733 -0.204 -0.43037 -0.3681 0.456 0.24519 0.2162 -0.2455 -0.4843 3210554 TimTec1_003374 Cc1ccc(Cl)cc1NCN2C(=O)/C(=C/c3ccc(Br)cc3)/NC2=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J09 compound treatment 1.713 1.5347 0.9974 1.793 1.5666 0.9738 1.157 0.94619 0.7759 1.5861 0.9942 1683010 TimTec1_003375 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Nc4ncccc4C)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J10 compound treatment 1.111 0.93272 0.7702 0.748 0.52163 0.4461 0.933 0.72219 0.6367 1.0699 0.9776 1172443 TimTec1_003376 Oc1c(Br)cc(Br)cc1C(=O)CSC(=S)N2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J11 compound treatment 0.764 0.58572 0.5094 1.299 1.0726 0.8028 1.175 0.96419 0.7844 1.2105 0.9821 3210555 TimTec1_003377 CCn1c(NC(=O)COc2cccc(c2)C(F)(F)F)nc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J12 compound treatment 0.648 0.46972 0.4085 0.646 0.41963 0.3589 0.657 0.44619 0.3934 0.6702 0.9986 3084740 TimTec1_003378 CC1CN(C)C(C)/C(=C\c2ccco2)/C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J13 compound treatment -0.313 -0.49128 -0.4273 -0.437 -0.66337 -0.5673 -0.689 -0.89981 -0.7933 -1.0323 -0.9694 1131053 TimTec1_003379 Cc1ccc(cc1)c2nc3ccc(NCc4cccs4)cc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J14 compound treatment 0.58 0.40172 0.3494 0.61 0.38363 0.3281 0.476 0.26519 0.2338 0.5261 0.9866 3210556 TimTec1_003380 COc1ccc(cc1)C(=O)CSc2nn3c(SCC(=O)c4ccc(OC)cc4)nnc3s2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J15 compound treatment 0.653 0.47472 0.4129 0.537 0.31063 0.2657 0.517 0.30619 0.27 0.5476 0.9774 1251084 TimTec1_003381 C1Cc2cn(cc2CCc3cn(cc13)c4ccccc4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J16 compound treatment 0.74 0.56172 0.4885 0.586 0.35963 0.3076 0.927 0.71619 0.6315 0.8242 0.9633 1180362 TimTec1_003382 O=C(CSC1=NCCS1)Nc2nc(cs2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J17 compound treatment -0.275 -0.45328 -0.3942 0.065 -0.16137 -0.138 -0.185 -0.39581 -0.349 -0.5088 -0.9347 1305573 TimTec1_003383 CCCc1c(C)nc2c(C)cccc2c1SCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J18 compound treatment 0.474 0.29572 0.2572 1.955 1.7286 1.0184 0.481 0.27019 0.2382 0.874 0.8115 1123163 TimTec1_003384 CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)N2c3ccccc3Sc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J19 compound treatment 0.429 0.25072 0.2181 0.543 0.31663 0.2708 0.521 0.31019 0.2735 0.4401 0.995 1426086 TimTec1_003385 OC(CSc1ncnc2[nH]cnc12)c3ccc(Cl)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J20 compound treatment 0.316 0.13772 0.1198 0.407 0.18063 0.1545 0.286 0.075193 0.0663 0.1966 0.9526 3210557 TimTec1_003386 NC(=O)/C(=C/1\C(=O)Nc2ccc(Br)cc12)/C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J21 compound treatment -0.521 -0.69928 -0.6082 -0.479 -0.70537 -0.6032 -0.764 -0.97481 -0.8595 -1.1956 -0.9853 3084745 TimTec1_003387 Oc1c(ccc2cccnc12)C(O)(C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J22 compound treatment 0.371 0.19272 0.1676 0.794 0.56763 0.4854 0.458 0.24719 0.2179 0.5029 0.9014 1595988 TimTec1_003388 CCOC(=O)c1[nH]c(=O)[nH]c1COC(=O)CNC(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J23 mock treatment -0.017 -0.19528 -0.1698 -0.15 -0.37637 -0.3219 0.176 -0.034807 -0.0307 -0.3016 -0.8258 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 J24 mock treatment 0.386 0.20772 0.1807 -1.096 -1.3224 -1.1309 0.829 0.61819 0.545 -0.234 -0.1845 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K01 compound treatment 0.267 0.088718 0.0772 0.106 -0.12037 -0.1029 0.0 -0.21081 -0.1859 -0.1222 -0.5406 1244666 TimTec1_003389 COc1ccc(cc1OC)C(=O)N2CCC(Cc3ccccc3)CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K02 compound treatment 0.615 0.43672 0.3798 1.084 0.85763 0.7051 0.858 0.64719 0.5706 0.9558 0.972 3210558 TimTec1_003390 CCN(CC)C(=O)Cc1cccs1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K03 compound treatment 1.019 0.84072 0.7246 1.358 1.1316 0.8267 1.0 0.78919 0.6958 1.2973 0.9972 1215547 TimTec1_003391 O=C(N(CC#N)CC#N)c1ccco1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K04 compound treatment 0.379 0.20072 0.1746 -0.068 -0.29437 -0.2518 0.445 0.23419 0.2065 0.0747 0.2021 3210559 TimTec1_003392 CCc1ccccc1NC(=O)C(C)(C)CC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K05 compound treatment 0.716 0.53772 0.4677 0.364 0.13763 0.1177 0.275 0.064193 0.0566 0.3706 0.7633 1650684 TimTec1_003393 O=C(NCC#N)c1ccc(cc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K06 compound treatment 0.011 -0.16728 -0.1455 -0.143 -0.36937 -0.3159 0.233 0.022193 0.0196 -0.2551 -0.7323 3210560 TimTec1_003394 CC1CN(CC(C)O1)C(=O)Cc2ccc(Cl)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K07 compound treatment -0.437 -0.61528 -0.5351 -0.769 -0.99537 -0.8513 -0.727 -0.93781 -0.8268 -1.2778 -0.9816 3084750 TimTec1_003395 CNC(=O)c1ccc(cc1)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K08 compound treatment -0.325 -0.50328 -0.4377 -0.697 -0.92337 -0.7897 -0.023 -0.23381 -0.2061 -0.8277 -0.8937 3210561 TimTec1_003396 CCc1ccc(NC(=O)Cc2cccs2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K09 compound treatment 0.699 0.52072 0.4529 1.602 1.3756 0.9148 0.762 0.55119 0.486 1.0702 0.9466 1267949 TimTec1_003397 CC(NC(=O)c1ccc2OCOc2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K10 compound treatment 0.234 0.055718 0.0485 -0.269 -0.49537 -0.4237 0.503 0.29219 0.2576 -0.0679 -0.1363 3084752 TimTec1_003398 CC(C)CC(=O)Nc1ccccc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K11 compound treatment 0.057 -0.12128 -0.1055 0.169 -0.05737 -0.0491 -0.169 -0.37981 -0.3349 -0.2826 -0.7971 1245827 TimTec1_003399 CCOc1ccccc1C(=O)N(CC#N)CC#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K12 compound treatment 0.0 -0.17828 -0.1551 0.647 0.42063 0.3597 0.148 -0.062807 -0.0554 0.0862 0.2179 1351900 TimTec1_003400 CC(Oc1ccccc1)C(=O)N2CCCc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K13 compound treatment -0.353 -0.53128 -0.4621 0.63 0.40363 0.3452 -0.616 -0.82681 -0.729 -0.4884 -0.5254 1440169 TimTec1_003401 CC(=O)Oc1ccccc1C(=O)Nc2ccc(cc2)C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K14 compound treatment 0.198 0.019718 0.0171 0.182 -0.04437 -0.0379 0.394 0.18319 0.1615 0.0812 0.4871 1291221 TimTec1_003402 CCOC(=O)C1CCCN(C1)C(=O)c2ccc(F)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K15 compound treatment 1.15 0.97172 0.7885 1.278 1.0516 0.794 2.032 1.8212 1.0794 1.5368 0.9885 1346285 TimTec1_003403 O=C(Cc1cccs1)N2CCN(CC2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K16 compound treatment -0.455 -0.63328 -0.5508 0.396 0.16963 0.1451 0.687 0.47619 0.4199 0.0082 0.0115 1313407 TimTec1_003404 CCOC(=O)C1CCCN(C1)C(=O)c2ccccc2OCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K17 compound treatment 0.688 0.50972 0.4433 -0.362 -0.58837 -0.5032 0.2 -0.010807 -0.0095 -0.0401 -0.0597 1513214 TimTec1_003405 CC(Oc1ccccc1)C(=O)Nc2cc(C)cc(C)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K18 compound treatment 0.14 -0.038282 -0.0333 0.619 0.39263 0.3358 0.465 0.25419 0.2241 0.304 0.7506 1270183 TimTec1_003406 CC(Oc1ccccc1)C(=O)NCCc2ccc(cc2)S(=O)(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K19 compound treatment -0.346 -0.52428 -0.456 -0.243 -0.46937 -0.4014 -0.398 -0.60881 -0.5368 -0.8049 -0.9929 3084799 TimTec1_003407 CCC(C)C(=O)Nc1nccs1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K20 compound treatment 1.023 0.84472 0.7266 0.731 0.50463 0.4316 0.941 0.73019 0.6438 1.0404 0.9793 1161699 TimTec1_003408 Cc1ccc(cc1)C2SCC(N2C(=O)c3cccc(Cl)c3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K21 compound treatment 0.203 0.024718 0.0215 0.037 -0.18937 -0.162 0.185 -0.025807 -0.0228 -0.0942 -0.5713 1190170 TimTec1_003409 CCN(Cc1ccccc1)C(=O)C(C)Oc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K22 compound treatment 1.179 1.0007 0.8017 1.625 1.3986 0.9223 1.785 1.5742 1.0116 1.5794 0.9956 3210685 TimTec1_003410 CC1(CC(=NC(=N1)SCC(=O)O)n2c3ccccc3c4ccccc24)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K23 mock treatment 0.535 0.35672 0.3102 0.323 0.09663 0.0826 0.5 0.28919 0.255 0.374 0.9123 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 K24 mock treatment -0.353 -0.53128 -0.4621 0.458 0.23163 0.1981 0.157 -0.053807 -0.0474 -0.1798 -0.356 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L01 compound treatment 0.992 0.81372 0.7077 1.692 1.4656 0.9436 1.544 1.3332 0.9339 1.4925 0.9921 3084803 TimTec1_003411 CC(C)Cc1ccc(/C=C/C(=O)N2CCOCC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L02 compound treatment 1.911 1.7327 1.053 1.295 1.0686 0.8011 0.93 0.71919 0.6341 1.4366 0.9791 3210686 TimTec1_003412 OC(=O)C1CC(=O)N(CCC2(CC3CC4CC(C3)C2)C4)/C(=N\c5ccc(Cl)cc5)/S1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L03 compound treatment 1.253 1.0747 0.8339 1.091 0.86463 0.7086 1.059 0.84819 0.7273 1.3104 0.9973 3084804 TimTec1_003413 COC(=O)c1ccn(COc2ccccc2Cl)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L04 compound treatment -0.018 -0.19628 -0.1707 0.512 0.28563 0.2443 2.276 2.0652 1.1372 0.699 0.5946 1272311 TimTec1_003414 COc1ccc(NC(=O)C2(CCCCC2)N(Cc3ccccc3)C(=O)Cc4nc(N)n[nH]4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L05 compound treatment 1.542 1.3637 0.943 1.109 0.88263 0.7174 1.991 1.7802 1.0689 1.5757 0.9875 1572389 TimTec1_003415 COC(=O)c1ccc(cc1)N2C(SC(C)C2=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L06 compound treatment 0.211 0.032718 0.0285 0.241 0.01463 0.0125 0.779 0.56819 0.501 0.3129 0.6234 3210687 TimTec1_003416 Fc1ccc(NC(=O)c2cccc(OC(=S)Nc3cccc(Br)c3)c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L07 compound treatment 1.125 0.94672 0.7769 1.508 1.2816 0.8827 0.917 0.70619 0.6226 1.3176 0.9903 3084807 TimTec1_003417 CCOc1ccc(cc1)n2c(SCc3ccccc3)nnc2c4cccnc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L08 compound treatment -0.148 -0.32628 -0.2838 -0.216 -0.44237 -0.3783 -0.231 -0.44181 -0.3895 -0.6072 -0.991 3210688 TimTec1_003418 CC(C)(C)Cc1ccc(OCCCC(=O)O)c(CC(C)(C)C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L09 compound treatment -0.133 -0.31128 -0.2707 -0.195 -0.42137 -0.3604 -0.327 -0.53781 -0.4742 -0.6381 -0.9754 3210689 TimTec1_003419 Nc1c(sc2nc(cc(c12)C(F)(F)F)c3cccs3)S(=O)(=O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L10 compound treatment 0.38 0.20172 0.1754 0.548 0.32163 0.2751 0.201 -0.009807 -0.0086 0.2551 0.7817 3084809 TimTec1_003420 CCN/C(=N\CC)/SC1CC(=O)N(CCc2ccccc2)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L11 compound treatment -0.184 -0.36228 -0.3151 -0.422 -0.64837 -0.5545 -0.426 -0.63681 -0.5615 -0.8262 -0.9724 3210690 TimTec1_003421 CCC(N/C(=N/c1ccccc1C(=O)OC)/O)(C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L12 compound treatment -0.326 -0.50428 -0.4386 -0.248 -0.47437 -0.4057 -0.319 -0.52981 -0.4671 -0.7571 -0.9984 3084811 TimTec1_003422 N#Cc1ccc(nc1SCCOc2ccccc2)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L13 compound treatment -0.185 -0.36328 -0.316 -0.78 -1.0064 -0.8607 -0.767 -0.97781 -0.8621 -1.1771 -0.9353 1139626 TimTec1_003423 CC(Oc1ccc(Cl)c(C)c1)c2nc(no2)c3nonc3N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L14 compound treatment -0.089 -0.26728 -0.2325 -0.234 -0.46037 -0.3937 -0.16 -0.37081 -0.3269 -0.5503 -0.979 3084813 TimTec1_003424 CC(C)CSc1nc(NC(=O)C)n[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L15 compound treatment 0.12 -0.058282 -0.0507 0.603 0.37663 0.3221 -0.256 -0.46681 -0.4116 -0.0809 -0.1541 3210691 TimTec1_003425 CC1=NC2=NN=C(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2C(=C1)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L16 compound treatment 1.022 0.84372 0.7261 -0.782 -1.0084 -0.8624 -0.05 -0.26081 -0.2299 -0.2114 -0.1838 3084815 TimTec1_003426 OC1(CCCCC1)C(=O)/C=C/c2ccco2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L17 compound treatment 0.461 0.28272 0.2459 0.029 -0.19737 -0.1688 -0.181 -0.39181 -0.3454 -0.1549 -0.3395 3210692 TimTec1_003427 CCOC(=O)c1ccc(NC(=S)NCCOC2(CC3CC4CC(C3)C2)C4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L18 compound treatment 0.067 -0.11128 -0.0968 -0.035 -0.26137 -0.2235 0.832 0.62119 0.5477 0.1313 0.219 1179986 TimTec1_003428 CCOC(=O)CSc1nc2ccccc2n1C(=O)Oc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L19 compound treatment -2.304 -2.4823 -2.1589 -1.828 -2.0544 -1.7569 -2.8 -3.0108 -2.6546 -3.7934 -0.9862 3084845 TimTec1_003429 Oc1cc(n[nH]1)c2ccc3ccccc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L20 compound treatment 1.537 1.3587 0.9413 0.89 0.66363 0.5676 1.564 1.3532 0.9408 1.4143 0.9775 3210693 TimTec1_003430 CCC(=O)NC(c1c(C)nn(c1O)c2ccccc2)(C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L21 compound treatment 0.254 0.075718 0.0659 0.734 0.50763 0.4341 0.614 0.40319 0.3555 0.4939 0.8742 1146641 TimTec1_003431 CC1(C)CC(CCNC(=O)c2ccccc2C(=O)O)(Cc3ccccc3)CCO1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L22 compound treatment -0.787 -0.96528 -0.8395 -0.783 -1.0094 -0.8632 -0.664 -0.87481 -0.7713 -1.4284 -0.9989 1486235 TimTec1_003432 CCCC1C(c2ccccc2)C3(C#N)C(=O)NC1(O)CC3(C#N)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L23 mock treatment 0.409 0.23072 0.2007 -0.211 -0.43737 -0.374 0.171 -0.039807 -0.0351 -0.1204 -0.2826 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 L24 mock treatment 0.61 0.43172 0.3755 0.546 0.31963 0.2734 0.497 0.28619 0.2523 0.5203 0.9843 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M01 compound treatment 0.292 0.11372 0.0989 0.135 -0.09137 -0.0781 0.755 0.54419 0.4798 0.289 0.5826 1722217 TimTec1_003433 CCCN(CCC)C(=O)c1cc(OC)cc(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M02 compound treatment 1.0 0.82172 0.7147 1.255 1.0286 0.7842 1.782 1.5712 1.0107 1.4489 0.9888 1254098 TimTec1_003434 O=C(CN1C(=O)c2ccccc2C1=O)N3CCN(Cc4ccccc4)CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M03 compound treatment 0.314 0.13572 0.118 0.463 0.23663 0.2024 0.663 0.45219 0.3987 0.4152 0.8978 3084849 TimTec1_003435 CC1CC(C)CN(C1)C(=O)c2ccco2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M04 compound treatment 0.877 0.69872 0.6077 0.776 0.54963 0.4701 0.735 0.52419 0.4622 0.8891 0.9916 1397116 TimTec1_003436 CCc1ccccc1NC(=O)C(C)Oc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M05 compound treatment -0.026 -0.20428 -0.1777 -0.356 -0.58237 -0.4981 0.235 0.024193 0.0213 -0.3778 -0.7139 3084851 TimTec1_003437 CC(C)NC(=O)c1ccc(cc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M06 compound treatment 0.184 0.0057175 0.005 -0.034 -0.26037 -0.2227 0.462 0.25119 0.2215 0.0022 0.0069 3210694 TimTec1_003438 CCCC(C)NC(=O)Cc1ccc(Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M07 compound treatment 1.893 1.7147 1.0483 2.19 1.9636 1.0757 0.941 0.73019 0.6438 1.598 0.9779 1130565 TimTec1_003439 COc1ccc(CC(=O)N2CCCCCC2)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M08 compound treatment -0.632 -0.81028 -0.7047 -0.315 -0.54137 -0.463 0.034 -0.17681 -0.1559 -0.7642 -0.8912 3084854 TimTec1_003440 CC(C)CCNC(=O)Cc1cccs1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M09 compound treatment -0.465 -0.64328 -0.5595 -0.611 -0.83737 -0.7161 -0.691 -0.90181 -0.7951 -1.1955 -0.9901 1411902 TimTec1_003441 CC1CC(C)CN(C1)C(=O)c2ccc3OCOc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M10 compound treatment 1.554 1.3757 0.947 1.091 0.86463 0.7086 1.101 0.89019 0.7486 1.3881 0.9916 1680018 TimTec1_003442 COc1cc(SC)ccc1C(=O)N(C)Cc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M11 compound treatment -0.223 -0.40128 -0.349 0.185 -0.04137 -0.0354 0.01 -0.20081 -0.177 -0.3241 -0.8249 1446751 TimTec1_003443 CCOc1ccccc1C(=O)NC2CCCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M12 compound treatment 0.115 -0.063282 -0.055 0.182 -0.04437 -0.0379 0.326 0.11519 0.1016 0.005 0.0407 1204191 TimTec1_003444 CC1CC(C)CN(C1)C(=O)COc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M13 compound treatment -0.561 -0.73928 -0.643 0.771 0.54463 0.4658 -0.049 -0.25981 -0.2291 -0.2345 -0.2838 1194660 TimTec1_003445 NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2Oc3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M14 compound treatment 0.457 0.27872 0.2424 0.606 0.37963 0.3247 0.686 0.47519 0.419 0.5693 0.9768 3084858 TimTec1_003446 COCC(C)NC(=O)c1ccco1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M15 compound treatment 1.072 0.89372 0.7513 1.295 1.0686 0.8011 1.028 0.81719 0.711 1.3068 0.9988 1365776 TimTec1_003447 CN(C)S(=O)(=O)N1CCN(CC1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M16 compound treatment 2.529 2.3507 1.1897 2.617 2.3906 1.1623 3.506 3.2952 1.3406 2.1319 0.998 1365264 TimTec1_003448 CCOc1ccccc1C(=O)NCc2ccc3OCOc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M17 compound treatment 0.469 0.29072 0.2528 0.395 0.16863 0.1442 1.128 0.91719 0.762 0.6692 0.8204 3084861 TimTec1_003449 CCC(C)C(=O)Nc1ccc(Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M18 compound treatment 0.328 0.14972 0.1302 0.606 0.37963 0.3247 0.61 0.39919 0.352 0.4658 0.9387 1138474 TimTec1_003450 CCC(CC)NC(=O)C(C)Oc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M19 compound treatment 0.953 0.77472 0.6738 1.309 1.0826 0.8069 0.817 0.60619 0.5345 1.1634 0.9866 1334117 TimTec1_003451 CN(C)S(=O)(=O)N1CCC(Cc2ccccc2)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M20 compound treatment 0.063 -0.11528 -0.1003 0.54 0.31363 0.2682 0.0 -0.21081 -0.1859 -0.0103 -0.0303 1691322 TimTec1_003452 Cc1c(sc2nc[nH]c(=O)c12)C(=O)N3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M21 compound treatment 0.382 0.20372 0.1772 0.398 0.17163 0.1468 0.286 0.075193 0.0663 0.2253 0.941 1214562 TimTec1_003453 CCOc1ccc(NS(=O)(=O)N(C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M22 compound treatment 1.505 1.3267 0.9303 1.922 1.6956 1.0097 1.487 1.2762 0.9135 1.6475 0.999 3084924 TimTec1_003454 OCc1occ(O)c(=O)c1C(Nc2ccccn2)c3ccccc3O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M23 mock treatment 0.16 -0.018282 -0.0159 0.426 0.19963 0.1707 0.412 0.20119 0.1774 0.1918 0.7774 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 M24 mock treatment 0.481 0.30272 0.2633 0.739 0.51263 0.4384 0.542 0.33119 0.292 0.5737 0.9742 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N01 compound treatment 1.248 1.0697 0.8318 1.545 1.3186 0.8956 1.47 1.2592 0.9072 1.5211 0.9993 1273050 TimTec1_003455 Nc1ccccc1C(=O)c2ccccc2C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N02 compound treatment 3.055 2.8767 1.276 2.317 2.0906 1.1035 2.375 2.1642 1.1585 2.0427 0.9981 1558367 TimTec1_003456 O=c1[nH]c(=S)c2CCCc2n1Cc3ccco3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N03 compound treatment 1.553 1.3747 0.9467 1.845 1.6186 0.9887 1.979 1.7682 1.0657 1.7327 0.9988 3210695 TimTec1_003457 CCOC(=O)CC(=O)c1ccn(C)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N04 compound treatment 1.312 1.1337 0.8582 1.442 1.2156 0.8588 1.449 1.2382 0.8994 1.5106 0.9998 1599603 TimTec1_003458 O=C1N(CCc2cn3cccnc3n2)C(=O)c4ccccc14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N05 compound treatment -0.149 -0.32728 -0.2846 -0.081 -0.30737 -0.2629 -0.151 -0.36181 -0.319 -0.5003 -0.9968 3084928 TimTec1_003459 Cc1cc(N/C=N/c2ccc(Br)c(C)c2)ccc1Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N06 compound treatment 0.408 0.22972 0.1998 3.06 2.8336 1.2345 2.649 2.4382 1.2119 1.5278 0.8773 3210696 TimTec1_003460 O=C1CCC(=O)N1[C@H]2CC(=O)[C@@H]3OCC2O3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N07 compound treatment 0.4 0.22172 0.1928 0.433 0.20663 0.1767 0.177 -0.033807 -0.0298 0.1961 0.7451 3084930 TimTec1_003461 C/C(=C\c1ccco1)/C=N/n2c(S)nnc2COc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N08 compound treatment -0.618 -0.79628 -0.6925 -0.704 -0.93037 -0.7957 -0.114 -0.32481 -0.2864 -1.0246 -0.9374 3210697 TimTec1_003462 CC(C)c1ccc2c(c1)c3CCCc4cncn2c34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N09 compound treatment 1.44 1.2617 0.9072 1.273 1.0466 0.7919 1.618 1.4072 0.9591 1.5347 0.9969 3210698 TimTec1_003463 CCc1nnc(SCC(=O)Nc2cc(C)on2)[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N10 compound treatment 1.701 1.5227 0.9938 2.227 2.0006 1.084 2.664 2.4532 1.2146 1.9008 0.9966 3084933 TimTec1_003464 Brc1ccc(cc1)C(=O)CSc2ncnn2CC(=O)c3ccc(Br)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N11 compound treatment 1.591 1.4127 0.9592 1.475 1.2486 0.8709 0.954 0.74319 0.6553 1.435 0.9883 3210816 TimTec1_003465 CCC(=O)NC(Nc1c(C)n(C)n(c2ccccc2)c1=O)(C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N12 compound treatment 0.544 0.36572 0.3181 0.622 0.39563 0.3384 0.587 0.37619 0.3317 0.5705 0.9997 1413545 TimTec1_003466 O=C(NC(Cc1ccccc1)C(=O)Nc2nc(cs2)c3ccccc3)Oc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N13 compound treatment 1.207 1.0287 0.8141 1.753 1.5266 0.9621 1.657 1.4462 0.9719 1.5866 0.9969 1677156 TimTec1_003467 Cc1ccccc1C(=O)c2ccc3n(C)c(=O)n(C)c3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N14 compound treatment 0.926 0.74772 0.6503 1.205 0.97863 0.7622 1.291 1.0802 0.8362 1.2983 0.9948 3210817 TimTec1_003468 COc1ccc(CN/C(=N\c2ccccc2)/SC3CC(=O)N(C)C3=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N15 compound treatment 1.462 1.2837 0.9152 2.277 2.0506 1.095 2.234 2.0232 1.1278 1.8117 0.996 3084935 TimTec1_003469 CC1(CCCCC12)N=C(c3ccccc3)C42C=CC(=O)C=C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N16 compound treatment 0.376 0.19772 0.172 -0.417 -0.64337 -0.5502 0.05 -0.16081 -0.1418 -0.3002 -0.5058 3084936 TimTec1_003470 CC(C)(C)n1nnc(n1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N17 compound treatment 0.732 0.55372 0.4816 0.026 -0.20037 -0.1714 0.37 0.15919 0.1404 0.2601 0.4908 3210818 TimTec1_003471 O=C(C1=NNC2C1C(=O)N(C2=O)c3ccccc3)c4cccnc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N18 compound treatment 0.111 -0.067282 -0.0585 0.802 0.57563 0.4923 0.321 0.11019 0.0972 0.3065 0.6068 1154895 TimTec1_003472 CCOc1ccc2nc(SCc3ccc4OCOc4c3)sc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N19 compound treatment 0.684 0.50572 0.4398 0.688 0.46163 0.3948 0.653 0.44219 0.3899 0.707 0.9985 1179027 TimTec1_003473 CCOC(=O)C1C(=S)NC(=C(C#N)C21CCCCC2)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N20 compound treatment 1.347 1.1687 0.8721 1.811 1.5846 0.979 1.012 0.80119 0.7024 1.4742 0.9912 1721930 TimTec1_003474 OC(c1nn(C2CC(=O)C3OCC2O3)c(=S)n1c4ccccc4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N21 compound treatment 1.233 1.0547 0.8254 1.124 0.89763 0.7246 0.729 0.51819 0.4569 1.1587 0.974 1317806 TimTec1_003475 O=c1cc(sc(=O)[nH]1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N22 compound treatment 1.121 0.94272 0.775 2.31 2.0836 1.102 1.444 1.2332 0.8975 1.6019 0.9895 1416310 TimTec1_003476 CCOC(=O)CSc1nc2ccccc2n1C(=O)Nc3cccc(Cl)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N23 mock treatment -0.035 -0.21328 -0.1855 -0.38 -0.60637 -0.5186 -0.327 -0.53781 -0.4742 -0.6803 -0.936 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 N24 mock treatment 0.729 0.55072 0.479 0.694 0.46763 0.3999 0.735 0.52419 0.4622 0.7743 0.9971 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O01 compound treatment -0.353 -0.53128 -0.4621 -0.594 -0.82037 -0.7016 -0.462 -0.67281 -0.5932 -1.0143 -0.9863 1395834 TimTec1_003477 COc1ccc(CNC(=O)c2ccc(C)c(C)c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O02 compound treatment 0.477 0.29872 0.2598 0.737 0.51063 0.4367 0.563 0.35219 0.3105 0.5814 0.9763 1184377 TimTec1_003478 CCN(C(=O)C(C)Oc1ccccc1)c2ccccc2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O03 compound treatment -0.483 -0.66128 -0.5751 -0.19 -0.41637 -0.3561 -0.058 -0.26881 -0.237 -0.6745 -0.941 1539114 TimTec1_003479 O=C(NC(c1ccccc1)c2ccccc2)c3ccco3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O04 compound treatment -0.41 -0.58828 -0.5116 -0.056 -0.28237 -0.2415 0.495 0.28419 0.2506 -0.2902 -0.4689 3210819 TimTec1_003480 CC1CCCCN1C(=O)Cc2ccc(Cl)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O05 compound treatment 0.543 0.36472 0.3172 0.488 0.26163 0.2238 1.619 1.4082 0.9595 0.8663 0.837 3084942 TimTec1_003481 CC(=O)N(Cc1ccccc1)c2ccccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O06 compound treatment 0.052 -0.12628 -0.1098 1.326 1.0996 0.8138 -0.007 -0.21781 -0.192 0.2956 0.3505 3210820 TimTec1_003482 CN(Cc1ccccc1)C(=O)CCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O07 compound treatment -0.121 -0.29928 -0.2603 -0.378 -0.60437 -0.5169 0.041 -0.16981 -0.1497 -0.5351 -0.8952 1675811 TimTec1_003483 O=C(CC(c1ccccc1)c2ccccc2)NCCN3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O08 compound treatment 0.488 0.30972 0.2694 0.503 0.27663 0.2366 0.214 0.003193 0.0028 0.2937 0.8193 1696603 TimTec1_003484 NS(=O)(=O)c1ccc(NC(=O)C(Sc2ccccc2)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O09 compound treatment 0.132 -0.046282 -0.0403 0.814 0.58763 0.5026 0.153 -0.057807 -0.051 0.2375 0.4687 1437606 TimTec1_003485 CN(Cc1ccccc1)C(=O)c2ccc3OCOc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O10 compound treatment 1.331 1.1527 0.8658 1.16 0.93363 0.7417 1.366 1.1552 0.8672 1.4287 0.9975 1671134 TimTec1_003486 COc1cc(SC)ccc1C(=O)N2CCc3ccccc3C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O11 compound treatment 0.021 -0.15728 -0.1368 -0.637 -0.86337 -0.7384 0.357 0.14619 0.1289 -0.4309 -0.5655 1515374 TimTec1_003487 COc1ccc(cc1)C(=O)Nc2ccc(C)cn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O12 compound treatment -0.236 -0.41428 -0.3603 0.52 0.29363 0.2511 5.537 5.3262 1.5221 0.8157 0.5149 1496160 TimTec1_003488 COC(=O)C1CCN(CC1)C(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O13 compound treatment -0.975 -1.1533 -1.003 -1.143 -1.3694 -1.1711 -0.619 -0.82981 -0.7316 -1.6776 -0.983 1544697 TimTec1_003489 CCCC(C)NC(=O)N1CCOCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O14 compound treatment 0.369 0.19072 0.1659 0.528 0.30163 0.258 0.761 0.55019 0.4851 0.5248 0.9144 1536093 TimTec1_003490 COCC(C)NC(=O)c1cccc(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O15 compound treatment 1.212 1.0337 0.8163 1.182 0.95563 0.7518 2.081 1.8702 1.0917 1.5356 0.9865 1517922 TimTec1_003491 O=C(C(Sc1ccccc1)c2ccccc2)N(CC#N)CC#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O16 compound treatment -0.234 -0.41228 -0.3586 0.503 0.27663 0.2366 0.5 0.28919 0.255 0.0768 0.1537 3210821 TimTec1_003492 CCC(CC)NC(=O)Cc1ccc(Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O17 compound treatment 0.885 0.70672 0.6146 1.062 0.83563 0.694 0.98 0.76919 0.6782 1.1471 0.9987 1289736 TimTec1_003493 CCC(C(=O)NCC1CCCO1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O18 compound treatment -0.015 -0.19328 -0.1681 1.149 0.92263 0.7365 0.355 0.14419 0.1271 0.4016 0.5242 1234784 TimTec1_003494 COC(=O)C1CCN(CC1)C(=O)C(C)Oc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O19 compound treatment 0.124 -0.054282 -0.0472 0.363 0.13663 0.1168 -0.233 -0.44381 -0.3913 -0.1857 -0.4517 1449934 TimTec1_003495 COc1cc(SC)ccc1C(=O)NC(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O20 compound treatment 0.75 0.57172 0.4972 0.222 -0.00437 -0.0037 0.576 0.36519 0.322 0.4708 0.7948 3210822 TimTec1_003496 C/C(=N\c1ccc(cc1)C(=O)O)/c2cc3c(=O)n(C)c4ccccc4c3oc2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O21 compound treatment 0.397 0.21872 0.1902 0.35 0.12363 0.1057 -0.215 -0.42581 -0.3754 -0.0459 -0.1057 1156038 TimTec1_003497 CCOc1ccc(NC(=O)C(C)Oc2ccccc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O22 compound treatment 1.187 1.0087 0.8053 1.648 1.4216 0.9297 1.301 1.0902 0.8404 1.4869 0.9981 3085019 TimTec1_003498 OCc1coc(O)c(CN2CCc3ccccc3C2)c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O23 mock treatment 0.328 0.14972 0.1302 0.358 0.13163 0.1126 1.143 0.93219 0.7692 0.5843 0.7412 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 O24 mock treatment 0.151 -0.027282 -0.0237 0.541 0.31463 0.2691 0.32 0.10919 0.0963 0.1972 0.6878 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P01 compound treatment 0.674 0.49572 0.4311 1.531 1.3046 0.8908 1.274 1.0632 0.8289 1.2418 0.9619 3210823 TimTec1_003499 COC[C@@H]1N=C(C)OC1c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P02 compound treatment 1.643 1.4647 0.9759 1.848 1.6216 0.9895 1.805 1.5942 1.0175 1.7222 0.9998 1133107 TimTec1_003500 CCN(CC)CCc1c(C)c2ccc(O)cc2oc1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P03 compound treatment -0.451 -0.62928 -0.5473 0.42 0.19363 0.1656 0.506 0.29519 0.2603 -0.0701 -0.1116 3085021 TimTec1_003501 Cc1ccc(NC(=O)c2ccn(n2)C(=O)Nc3cccc(Cl)c3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P04 compound treatment -0.161 -0.33928 -0.2951 -0.754 -0.98037 -0.8384 -0.464 -0.67481 -0.595 -0.9979 -0.933 3210824 TimTec1_003502 Cc1nnc(c2ccccc2)c(=O)n1/N=C/c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P05 compound treatment 1.107 0.92872 0.7683 0.006 -0.22037 -0.1885 -0.551 -0.76181 -0.6717 -0.053 -0.0511 3210825 TimTec1_003503 OC(c1nnc(SCc2ccc(Br)cc2)n1c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P06 compound treatment 0.798 0.61972 0.539 1.189 0.96263 0.755 1.169 0.95819 0.7816 1.1984 0.9879 3085024 TimTec1_003504 CC1CCC(C)C(C1)NC(=O)c2ccc(I)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P07 compound treatment 0.931 0.75272 0.6546 1.572 1.3456 0.9048 0.49 0.27919 0.2462 1.0425 0.9116 3210826 TimTec1_003505 CCN(C(=O)C)c1nnc(CSc2nc3ccccc3s2)s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P08 compound treatment 2.169 1.9907 1.116 5.053 4.8266 1.4393 4.1 3.8892 1.4068 2.2875 0.994 3085026 TimTec1_003506 Cc1nc2cc3ccccc3cc2c(=O)n1CCCNC4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P09 compound treatment -0.266 -0.44428 -0.3864 -0.069 -0.29537 -0.2526 -0.055 -0.26581 -0.2344 -0.5042 -0.9739 1712637 TimTec1_003507 COCc1cc(C)nc2sc3c4nc5ccccc5n4nnc3c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P10 compound treatment 0.732 0.55372 0.4816 0.543 0.31663 0.2708 0.671 0.46019 0.4057 0.6686 0.9754 1522827 TimTec1_003508 O=C(Cc1cccc2ccccc12)NN3C(=O)C4C5CC(C=C5)C4C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P11 compound treatment 0.364 0.18572 0.1615 -0.144 -0.37037 -0.3167 0.252 0.041193 0.0363 -0.0687 -0.1921 1560331 TimTec1_003509 CC1(C)OC(=O)N(CC2CCCO2)C1(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P12 compound treatment 0.248 0.069718 0.0606 0.041 -0.18537 -0.1585 -0.765 -0.97581 -0.8604 -0.5532 -0.6309 1246647 TimTec1_003510 O=C(Nc1nc(cs1)c2ccccc2)Oc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P13 compound treatment 0.096 -0.082282 -0.0716 0.019 -0.20737 -0.1773 -0.137 -0.34781 -0.3067 -0.3208 -0.8875 1591772 TimTec1_003511 Cc1nn2c3CC(C)(C)CC(=O)c3cnc2c1c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P14 compound treatment 1.119 0.94072 0.774 0.839 0.61263 0.5239 1.072 0.86119 0.734 1.1731 0.9871 3210827 TimTec1_003512 CCOC(=O)C1(O)CC(=NN1C(=O)c2cccc(Cl)c2)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P15 compound treatment 2.589 2.4107 1.2007 2.707 2.4806 1.1782 2.517 2.3062 1.1871 2.0588 1.0 1520262 TimTec1_003513 COC(=O)c1ccc(cc1)C2N(Cc3ccccc3)CCN2Cc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P16 compound treatment 0.147 -0.031282 -0.0272 -0.474 -0.70037 -0.599 -0.285 -0.49581 -0.4371 -0.6139 -0.8273 3085100 TimTec1_003514 OC1=C/C(=N\c2ccc(F)c(c2)C(F)(F)F)/c3ccccc3C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P17 compound treatment 1.731 1.5527 1.0028 -0.701 -0.92737 -0.7931 1.321 1.1102 0.8488 0.6111 0.3982 1236032 TimTec1_003515 Fc1nc(F)c(F)c(SC(=S)N2CCOCC2)c1F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P18 compound treatment 0.798 0.61972 0.539 1.068 0.84163 0.6971 1.006 0.79519 0.6991 1.1172 0.9933 1437494 TimTec1_003516 CCC(C)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P19 compound treatment 1.435 1.2567 0.9054 1.39 1.1636 0.8392 1.309 1.0982 0.8438 1.4944 0.9994 1266457 TimTec1_003517 CC(=O)OC1CC(C)(C)N(OC(=O)c2ccc(cc2)n3cnnn3)C(C)(C)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P20 compound treatment 0.836 0.65772 0.572 1.315 1.0886 0.8093 1.099 0.88819 0.7476 1.2292 0.9901 3085103 TimTec1_003518 NC(=N)SCc1nc(N)nc(n1)N2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P21 compound treatment 0.113 -0.065282 -0.0568 -0.073 -0.29937 -0.256 0.011 -0.19981 -0.1762 -0.2823 -0.8936 3210828 TimTec1_003519 C(Sc1nnc(c2ccccc2)n1c3ccccc3)C4CCOCO4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P22 compound treatment 0.6 0.42172 0.3668 0.865 0.63863 0.5462 0.817 0.60619 0.5345 0.8357 0.9859 1431856 TimTec1_003520 CCC(C)(OC1CCCCO1)C#CCN2CCN(C)CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P23 mock treatment 0.125 -0.053282 -0.0463 0.433 0.20663 0.1767 0.381 0.17019 0.1501 0.1619 0.6848 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2072 P24 mock treatment 0.639 0.46072 0.4007 0.568 0.34163 0.2922 0.222 0.011193 0.0099 0.4057 0.818 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A01 compound treatment -0.044 -0.22228 -0.1933 0.317 0.09063 0.0775 0.315 0.10419 0.0919 -0.0138 -0.0607 3210829 TimTec1_003521 CCC(Sc1nncn1C)C(=O)Nc2ccc(OC(F)(F)F)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A02 compound treatment -0.543 -0.72128 -0.6273 -1.104 -1.3304 -1.1378 -0.825 -1.0358 -0.9133 -1.5463 -0.9737 1243143 TimTec1_003522 Cc1nc2ccccc2n1c3ccc(cc3)S(=O)(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A03 compound treatment 4.167 3.9887 1.4057 3.612 3.3856 1.3069 2.163 1.9522 1.1114 2.2078 0.9954 1268944 TimTec1_003523 CSc1nc2cc(Oc3ccc4ccccc4c3)c(Cl)cc2[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A04 compound treatment 0.417 0.23872 0.2076 -0.436 -0.66237 -0.5665 0.818 0.60719 0.5354 0.1019 0.1263 3085107 TimTec1_003524 O=C(Nc1ccc2ccccc2c1)/C(=C/c3ccco3)/c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A05 compound treatment 1.603 1.4247 0.9631 2.523 2.2966 1.1448 1.241 1.0302 0.8145 1.6873 0.9905 3210949 TimTec1_003525 O=C1OC2(CCCC2)OC(=O)C1=Cc3ccc(OCc4ccccc4)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A06 compound treatment -0.861 -1.0393 -0.9039 -1.053 -1.2794 -1.0941 -0.886 -1.0968 -0.967 -1.7119 -0.9968 3210950 TimTec1_003526 Clc1ccc(cc1)C(=O)/C=C/2\C(=O)Nc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A07 compound treatment 2.293 2.1147 1.143 2.037 1.8106 1.0393 1.888 1.6772 1.0411 1.8611 0.999 1188087 TimTec1_003527 COc1cc2CCN3C(C(C)C(=O)C4=C3CSCC4=O)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A08 compound treatment 0.788 0.60972 0.5303 0.974 0.74763 0.6394 1.043 0.83219 0.7189 1.0904 0.9925 3210951 TimTec1_003528 S=C(N1CCCC1)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A09 compound treatment 2.105 1.9267 1.1012 2.772 2.5456 1.1893 1.968 1.7572 1.0628 1.936 0.9989 1606147 TimTec1_003529 Cc1oc(c(CN2CCOCC2)c1C(=O)O)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A10 compound treatment 3.091 2.9127 1.2812 2.853 2.6266 1.2026 2.714 2.5032 1.2235 2.1404 0.9996 3085108 TimTec1_003530 Cc1ccc(C)c(c1)c2csc(N)c2C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A11 compound treatment 1.057 0.87872 0.7439 1.744 1.5176 0.9594 0.523 0.31219 0.2753 1.1423 0.9176 1212994 TimTec1_003531 Cn1cnnc1SCC(=O)N2c3ccccc3Sc4ccc(Cl)cc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A12 compound treatment 1.669 1.4907 0.984 1.993 1.7666 1.0282 1.769 1.5582 1.0068 1.743 0.9998 1431522 TimTec1_003532 CCOC(=O)c1oc2ccc(OC)cc2c1CN3CCN(C)CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A13 compound treatment 0.01 -0.16828 -0.1464 0.518 0.29163 0.2494 0.357 0.14619 0.1289 0.1339 0.423 1733965 TimTec1_003533 CCC1(C)Oc2ccc(NC(=O)c3cc(F)c(F)cc3Cl)cc2O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A14 compound treatment 1.506 1.3277 0.9307 2.5 2.2736 1.1404 2.614 2.4032 1.2055 1.8917 0.9943 1590249 TimTec1_003534 CC1CCC2C(C)(CO)C(O)CCC2(C)C31CCC(C)(CO)O3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A15 compound treatment 1.9 1.7217 1.0501 2.323 2.0966 1.1048 1.711 1.5002 0.9891 1.8152 0.999 1408570 TimTec1_003535 OCCCN1C(=O)c2ccccc2C1(O)Cc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A16 compound treatment 1.595 1.4167 0.9605 1.266 1.0396 0.7889 1.95 1.7392 1.058 1.6209 0.993 1133958 TimTec1_003536 O=C(COC(=O)CSc1nnc([nH]1)c2ccccc2)NC3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A17 compound treatment 0.934 0.75572 0.6573 0.726 0.49963 0.4273 0.341 0.13019 0.1148 0.6924 0.874 3085112 TimTec1_003537 COC(=O)c1c(N)oc2c(c3cccc(c3)C(F)(F)F)c4c(C(=O)OC)c(N)oc4cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A18 compound treatment 0.507 0.32872 0.2859 0.225 -0.00137 -0.0012 0.535 0.32419 0.2858 0.3294 0.8148 1479296 TimTec1_003538 CCc1cccc2c(CCNC(=O)COc3ccc(F)cc3F)c(C)[nH]c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A19 compound treatment 0.865 0.68672 0.5972 1.789 1.5626 0.9727 1.241 1.0302 0.8145 1.3767 0.9818 1638558 TimTec1_003539 COC(=O)c1cc(nc2ccccc12)N3CCNCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A20 compound treatment 0.314 0.13572 0.118 0.798 0.57163 0.4889 0.522 0.31119 0.2744 0.5088 0.8881 3085182 TimTec1_003540 Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCOC2(CC3CC4CC(C3)C2)C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A21 compound treatment 1.927 1.7487 1.0572 1.761 1.5346 0.9645 2.021 1.8102 1.0766 1.7888 0.9989 1636785 TimTec1_003541 CC(C)C(=O)Nc1nc(OC(=O)N(c2ccccc2)c3ccccc3)c4nc[nH]c4n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A22 compound treatment 4.952 4.7737 1.4709 3.96 3.7336 1.3451 3.616 3.4052 1.354 2.4075 0.9991 1508388 TimTec1_003542 O=C(OCc1ccc2nonc2c1)c3c4CCCCc4nc5ccccc35 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A23 mock treatment -1.327 -1.5053 -1.3092 -1.182 -1.4084 -1.2045 -1.0 -1.2108 -1.0675 -2.0676 -0.9966 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 A24 mock treatment -1.17 -1.3483 -1.1726 -1.115 -1.3414 -1.1472 -1.163 -1.3738 -1.2113 -2.0387 -0.9997 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B01 compound treatment 4.694 4.5157 1.4512 4.895 4.6686 1.4276 4.24 4.0292 1.4204 2.4822 1.0 3085184 TimTec1_003543 CC12CCC(=O)N2c3ccccc3C(=O)N1c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B02 compound treatment 2.5 2.3217 1.1843 2.529 2.3026 1.146 2.792 2.5812 1.237 2.0595 0.9995 1731017 TimTec1_003544 CCCCc1c(C)nc2c(OC)cccc2c1SCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B03 compound treatment 2.553 2.3747 1.1942 0.258 0.03163 0.0271 0.967 0.75619 0.6667 1.09 0.7968 1552863 TimTec1_003545 Fc1ccc(Sc2c(F)c(F)nc(N3CCNCC3)c2F)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B04 compound treatment 2.019 1.8407 1.0806 1.277 1.0506 0.7935 1.738 1.5272 0.9974 1.6579 0.9922 3210952 TimTec1_003546 COc1ccc2C(Nc3nc4ccc(OC(F)(F)F)cc4s3)OC(=O)c2c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B05 compound treatment 0.53 0.35172 0.3059 1.42 1.1936 0.8506 1.078 0.86719 0.737 1.0932 0.9373 3085186 TimTec1_003547 Fc1ccc(cc1)N2C(=O)/C(=C/N3CCCCC3)/SC2=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B06 compound treatment 1.973 1.7947 1.0691 2.74 2.5136 1.1839 2.587 2.3762 1.2004 1.9938 0.9987 3210953 TimTec1_003548 COC(=O)c1ccc(CSc2nnc3n(N)cnn23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B07 compound treatment -0.114 -0.29228 -0.2542 0.012 -0.21437 -0.1833 0.115 -0.095807 -0.0845 -0.3014 -0.9285 3085188 TimTec1_003549 Cc1cc(nc(SCc2ccccc2)c1C#N)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B08 compound treatment 1.168 0.98972 0.7967 1.441 1.2146 0.8585 1.289 1.0782 0.8354 1.4379 0.9995 1390724 TimTec1_003550 COC(c1cccs1)c2c(C)[nH]c3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B09 compound treatment 1.178 0.99972 0.8012 1.087 0.86063 0.7066 0.354 0.14319 0.1263 0.9434 0.877 3210954 TimTec1_003551 Oc1ccccc1c2nc(O)c3c4CCCCc4sc3n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B10 compound treatment 0.106 -0.072282 -0.0629 0.516 0.28963 0.2477 1.851 1.6402 1.0308 0.7018 0.6609 3085190 TimTec1_003552 Cc1ccc(/C=C\2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B11 compound treatment -0.591 -0.76928 -0.6691 -0.027 -0.25337 -0.2167 -0.256 -0.46681 -0.4116 -0.749 -0.9192 3210955 TimTec1_003553 Cc1sc2nc(nc(O)c2c1C)c3ccccc3O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B12 compound treatment 0.362 0.18372 0.1598 2.075 1.8486 1.0486 0.883 0.67219 0.5927 1.0399 0.8558 1921968 TimTec1_003554 Cc1c(Cl)cccc1NC(=O)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B13 compound treatment 0.371 0.19272 0.1676 0.361 0.13463 0.1151 0.409 0.19819 0.1747 0.2641 0.9852 1218019 TimTec1_003555 CC(NC(=O)C1CCCN1S(=O)(=O)c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B14 compound treatment 4.744 4.5657 1.4552 3.69 3.4636 1.3159 5.15 4.9392 1.4957 2.4634 0.9985 3085194 TimTec1_003556 CCOc1cc(/C=C\2/S\C(=N/C)\N(C)C2=O)ccc1OCC(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B15 compound treatment 0.906 0.72772 0.6329 0.201 -0.02537 -0.0217 0.373 0.16219 0.143 0.4354 0.6707 1154943 TimTec1_003557 CC1C(=O)OC(c2ccc(Br)cc2)C(C)(C)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B16 compound treatment 1.912 1.7337 1.0533 2.085 1.8586 1.0511 2.452 2.2412 1.1742 1.8929 0.9986 3085196 TimTec1_003558 Cc1ccc(SCC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B17 compound treatment 0.3 0.12172 0.1059 0.176 -0.05037 -0.0431 0.131 -0.079807 -0.0704 -0.0044 -0.0326 1526862 TimTec1_003559 Cc1cc(Cl)ccc1OCC(=O)Nc2sc3CCCc3c2C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B18 compound treatment 1.623 1.4447 0.9696 1.791 1.5646 0.9733 2.16 1.9492 1.1107 1.763 0.9979 1571119 TimTec1_003560 OC(=O)CCC(=O)Nc1ccccn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B19 compound treatment 1.953 1.7747 1.064 2.176 1.9496 1.0725 1.75 1.5392 1.0011 1.8114 0.9995 1209861 TimTec1_003561 Cc1ccc(cc1)N(CC(O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B20 compound treatment 1.094 0.91572 0.7621 1.083 0.85663 0.7046 1.0 0.78919 0.6958 1.2485 0.9992 1692625 TimTec1_003562 Cc1ccc(cc1)C(=O)Nc2ccc3OCOc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B21 compound treatment -1.157 -1.3353 -1.1613 -1.436 -1.6624 -1.4217 -1.143 -1.3538 -1.1936 -2.1804 -0.9958 3085199 TimTec1_003563 CC(C)Cc1ccc(cc1)c2cc(O)[nH]n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B22 compound treatment 0.027 -0.15128 -0.1316 1.964 1.7376 1.0208 3.43 3.2192 1.331 1.2818 0.7619 1410378 TimTec1_003564 OC(=O)c1ccc(O)c(SCN2CCCCC2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B23 mock treatment 0.005 -0.17328 -0.1507 0.285 0.05863 0.0501 0.235 0.024193 0.0213 -0.0457 -0.2855 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 B24 mock treatment 0.608 0.42972 0.3737 0.459 0.23263 0.199 0.474 0.26319 0.2321 0.4646 0.9623 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C01 compound treatment -1.214 -1.3923 -1.2109 -0.616 -0.84237 -0.7204 -1.439 -1.6498 -1.4546 -1.9549 -0.9653 3085266 TimTec1_003565 FC(F)(F)Oc1ccc(NC(=O)COC(=O)/C=C\c2ccco2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C02 compound treatment -0.007 -0.18528 -0.1611 0.359 0.13263 0.1134 1.06 0.84919 0.7278 0.3926 0.5207 3085268 TimTec1_003566 C[C@H]1[C@@H]2CC(C)(C)CC[C@]2(CO)CCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C03 compound treatment 1.099 0.92072 0.7645 2.206 1.9796 1.0793 2.292 2.0812 1.1407 1.7231 0.9866 1199129 TimTec1_003567 CN1CCN(CC1)c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C04 compound treatment 0.128 -0.050282 -0.0437 -0.179 -0.40537 -0.3467 0.77 0.55919 0.493 0.0592 0.098 3085270 TimTec1_003568 CC1=CC(c2ccc(F)cc2)C(CC1)(C(=O)O)C(=O)n3nc(C)cc3C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C05 compound treatment 0.036 -0.14228 -0.1237 0.041 -0.18537 -0.1585 0.044 -0.16681 -0.1471 -0.2479 -0.9949 3210956 TimTec1_003569 CC(=O)NC(N1CCCC1=O)(C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C06 compound treatment 1.192 1.0137 0.8075 0.58 0.35363 0.3024 1.181 0.97019 0.7872 1.0953 0.9381 1250474 TimTec1_003570 OC(=O)Cc1csc2nc(cn12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C07 compound treatment 0.559 0.38072 0.3311 1.023 0.79663 0.6739 0.534 0.32319 0.285 0.7447 0.9274 1127712 TimTec1_003571 Nn1c(CSc2nc3ccccc3o2)nnc1CSc4nc5ccccc5o4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C08 compound treatment 1.248 1.0697 0.8318 1.262 1.0356 0.7872 0.974 0.76319 0.6729 1.3232 0.9962 3085273 TimTec1_003572 O/N=C/c1ccc(cc1)N2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C09 compound treatment 1.424 1.2457 0.9013 0.567 0.34063 0.2913 0.102 -0.10881 -0.0959 0.6332 0.6651 3210957 TimTec1_003573 CC(C)C1C(=NN(C1=S)c2ccccc2)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C10 compound treatment 1.339 1.1607 0.869 2.723 2.4966 1.1809 2.764 2.5532 1.2322 1.8949 0.9894 1006805 TimTec1_003574 NC(C(O)c1ccccc1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C11 compound treatment 0.347 0.16872 0.1467 0.656 0.42963 0.3674 0.382 0.17119 0.1509 0.384 0.9068 1375728 TimTec1_003575 COCc1cc(C)nc2sc(C(O)c3ccccc3)c(NC(=O)c4ccco4)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C12 compound treatment -1.052 -1.2303 -1.07 -0.737 -0.96337 -0.8239 -0.098 -0.30881 -0.2723 -1.2506 -0.9078 1319536 TimTec1_003576 C=CCn1c(nn(CCC#N)c1=S)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C13 compound treatment 1.449 1.2707 0.9105 -0.456 -0.68237 -0.5836 1.087 0.87619 0.7416 0.6169 0.4704 1138165 TimTec1_003577 O=C(NC1CC1)c2n[nH]c(=O)c3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C14 compound treatment 1.401 1.2227 0.8928 0.972 0.74563 0.6377 2.432 2.2212 1.1702 1.5592 0.972 1631186 TimTec1_003578 CSc1ncnc2n(CN3CCOCC3)cnc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C15 compound treatment 2.565 2.3867 1.1963 1.133 0.90663 0.729 3.79 3.5792 1.374 1.9049 0.9707 3085277 TimTec1_003579 CCN(CC)c1nc(OC)nc(C#N)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C16 compound treatment 1.173 0.99472 0.799 0.667 0.44063 0.3768 0.322 0.11119 0.098 0.7355 0.8275 1237261 TimTec1_003580 C(Nc1nc(NC2CCCCC2)nc(n1)N3CCOCC3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C17 compound treatment 2.009 1.8307 1.0781 1.569 1.3426 0.9038 1.538 1.3272 0.9318 1.6822 0.9969 1373918 TimTec1_003581 COc1ccc(cc1)C(=O)Nc2ccccc2C3(C)CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C18 compound treatment 0.347 0.16872 0.1467 0.427 0.20063 0.1716 0.927 0.71619 0.6315 0.5484 0.8177 1306307 TimTec1_003582 Cn1c(=S)n(CCSc2nc3ccccc3n2c4ccccc4)c5ccccc15 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C19 compound treatment 0.962 0.78372 0.6816 0.286 0.05963 0.051 0.575 0.36419 0.3211 0.6084 0.8056 3085281 TimTec1_003583 Cc1ccccc1n2c(n[nH]c2=S)c3ccc(Br)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C20 compound treatment 2.421 2.2427 1.1691 3.442 3.2156 1.2863 2.32 2.1092 1.1468 2.0797 0.9987 1451733 TimTec1_003584 CCOC(=O)c1ccc(CNS(=O)(=O)c2ccc(cc2)S(=O)(=O)N3CCOCC3)o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C21 compound treatment -0.268 -0.44628 -0.3881 0.116 -0.11037 -0.0944 -0.343 -0.55381 -0.4883 -0.5605 -0.8885 1387125 TimTec1_003585 COC(C)(OCCn1c2ccccc2c3ccccc13)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C22 compound treatment 1.642 1.4637 0.9756 2.711 2.4846 1.1789 2.199 1.9882 1.1198 1.8904 0.997 1631435 TimTec1_003586 CCOC(=O)c1ccc(CNC(=O)c2ccc(cc2)S(=O)(=O)c3ccccc3)o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C23 mock treatment 0.465 0.28672 0.2494 0.738 0.51163 0.4376 0.441 0.23019 0.203 0.5138 0.9462 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 C24 mock treatment -0.853 -1.0313 -0.8969 -1.912 -2.1384 -1.8288 -1.572 -1.7828 -1.5719 -2.4812 -0.9644 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D01 compound treatment 0.899 0.72072 0.6268 1.061 0.83463 0.6935 0.613 0.40219 0.3546 0.967 0.9672 3211082 TimTec1_003587 COc1nc(Nc2ccccc2)nc(OCC(F)(F)F)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D02 compound treatment 1.074 0.89572 0.7523 4.088 3.8616 1.3579 2.66 2.4492 1.2139 1.9192 0.9739 3085284 TimTec1_003588 Cn1c(=O)[nH]c(=O)c2n(CCC/N=C\3/CCCCN3)cnc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D03 compound treatment -0.538 -0.71628 -0.623 0.007 -0.21937 -0.1876 -0.276 -0.48681 -0.4292 -0.7158 -0.9184 1240788 TimTec1_003589 CCOc1cc(ccc1OC)C2N(CC3N2CCc4ccccc34)S(=O)(=O)c5ccc(C)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D04 compound treatment 4.134 3.9557 1.4025 0.855 0.62863 0.5376 1.992 1.7812 1.0691 1.7374 0.9424 2108247 TimTec1_003590 CCOC(=O)[C@@H]1[C@@H]2NC(=O)N[C@@]1(C)Oc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D05 compound treatment 0.58 0.40172 0.3494 0.516 0.28963 0.2477 1.107 0.89619 0.7516 0.7787 0.9001 1269248 TimTec1_003591 CCN(CC)C(=S)Oc1ccc(cc1)C(=O)Nc2cccc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D06 compound treatment -0.535 -0.71328 -0.6204 -0.556 -0.78237 -0.6691 -0.335 -0.54581 -0.4812 -1.0223 -0.991 3085357 TimTec1_003592 Cc1cc([nH]c(=O)c1C#N)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D07 compound treatment 1.543 1.3647 0.9433 2.0 1.7736 1.03 1.355 1.1442 0.8627 1.6374 0.9974 1389688 TimTec1_003593 COc1cccc(c1)c2nnc(SCc3ccc(C#N)cc3Cl)n2CC=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D08 compound treatment 0.192 0.013718 0.0119 0.442 0.21563 0.1844 0.155 -0.055807 -0.0492 0.085 0.4442 3085358 TimTec1_003594 CCOC(=O)C1=CN(C=C(C1c2ccccc2F)C(=O)OCC)c3ccc(C)c(C)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D09 compound treatment -0.094 -0.27228 -0.2368 0.297 0.07063 0.0604 0.643 0.43219 0.3811 0.1182 0.261 1652064 TimTec1_003595 Fc1ccccc1CSc2nnc3c4ccccc4n(CC=C)c3n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D10 compound treatment 0.307 0.12872 0.1119 0.429 0.20263 0.1733 0.627 0.41619 0.3669 0.3765 0.8945 3211083 TimTec1_003596 COc1ccc(/C=C/2\S/C(=N/c3ccc(cc3)N4CCOCC4)/N(C)C2=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D11 compound treatment 0.488 0.30972 0.2694 0.198 -0.02837 -0.0243 0.124 -0.086807 -0.0765 0.0973 0.3462 1144490 TimTec1_003597 COc1ccc(cc1)c2cc(nc(SCC(=O)N3CCCCC3)c2C#N)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D12 compound treatment -0.184 -0.36228 -0.3151 -0.351 -0.57737 -0.4938 0.086 -0.12481 -0.11 -0.5305 -0.8902 1614237 TimTec1_003598 CCc1ccc(NC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D13 compound treatment 0.474 0.29572 0.2572 0.527 0.30063 0.2571 0.71 0.49919 0.4401 0.551 0.9652 1504270 TimTec1_003599 Clc1ccccc1COc2ccc(cc2)N3CC(CC3=O)C(=O)N4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D14 compound treatment 3.15 2.9717 1.2895 3.949 3.7226 1.3439 3.585 3.3742 1.3503 2.3 0.9998 3085361 TimTec1_003600 Cc1cc(ccc1/C=N/n2cnnc2)N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D15 compound treatment 2.343 2.1647 1.1534 2.866 2.6396 1.2047 2.743 2.5322 1.2286 2.0708 0.9997 1542891 TimTec1_003601 CN(c1ccc(Cl)cc1)S(=O)(=O)c2cccc(c2)C(=O)Nc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D16 compound treatment 1.15 0.97172 0.7885 0.348 0.12163 0.104 0.946 0.73519 0.6482 0.8895 0.867 3085364 TimTec1_003602 Cc1ccc(/C=N\n2nnnc2N)s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D17 compound treatment 2.395 2.2167 1.1639 2.031 1.8046 1.0378 2.518 2.3072 1.1873 1.9566 0.9983 1515864 TimTec1_003603 COC(=O)N1CCC(=O)Nc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D18 compound treatment 0.064 -0.11428 -0.0994 0.415 0.18863 0.1613 0.517 0.30619 0.27 0.1916 0.581 3211084 TimTec1_003604 COc1ccccc1N/C(=N\O)/C(=N/O)/Nc2ccccc2OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D19 compound treatment 0.438 0.25972 0.2259 0.468 0.24163 0.2066 0.621 0.41019 0.3617 0.4585 0.9677 1479338 TimTec1_003605 CC1=CCC(C(C1)C(=O)Nc2ccc(cc2)c3nc4ccc(C)cc4s3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D20 compound treatment 1.796 1.6177 1.0216 1.664 1.4376 0.9348 1.029 0.81819 0.7115 1.5403 0.9894 1527622 TimTec1_003606 CN(C)Cc1c(O)ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D21 compound treatment 0.526 0.34772 0.3024 0.765 0.53863 0.4606 0.339 0.12819 0.113 0.5058 0.8992 3211085 TimTec1_003607 Fc1ccc(cc1)C(=O)/C=C\2/NCC3N(CCc4ccccc34)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D22 compound treatment 1.131 0.95272 0.7797 2.422 2.1956 1.1251 0.686 0.47519 0.419 1.3416 0.9372 1154370 TimTec1_003608 Cc1ccccc1NC(=O)C2CC(O)CN2C(=O)OCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D23 mock treatment 0.155 -0.023282 -0.0202 0.287 0.06063 0.0519 -0.073 -0.28381 -0.2502 -0.1262 -0.4924 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 D24 mock treatment -1.559 -1.7373 -1.5109 -1.131 -1.3574 -1.1609 -1.408 -1.6188 -1.4273 -2.3666 -0.9941 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E01 compound treatment 0.678 0.49972 0.4346 0.688 0.46163 0.3948 -0.648 -0.85881 -0.7572 0.0417 0.0435 1604889 TimTec1_003609 Cc1ccc(cc1C(=O)N2CCCCCC2)S(=O)(=O)NCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E02 compound treatment 1.377 1.1987 0.8837 1.772 1.5456 0.9677 2.571 2.3602 1.1974 1.7602 0.9916 1585521 TimTec1_003610 CCn1cc(C(=O)O)c(=O)c2cc(F)c(NN3C(SCC3=O)c4ccccc4Cl)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E03 compound treatment 2.091 1.9127 1.098 2.229 2.0026 1.0844 0.854 0.64319 0.5671 1.5874 0.9655 3085369 TimTec1_003611 CC(N1C(=CC(C)(C)NC1=S)C)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E04 compound treatment 2.493 2.3147 1.183 1.359 1.1326 0.827 2.521 2.3102 1.1879 1.8463 0.9877 2114263 TimTec1_003612 COc1cc2CCN(C)c3cc4cc(OC)c(OC)cc4c(c1OC)c23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E05 compound treatment 2.893 2.7147 1.2517 2.644 2.4176 1.1671 1.829 1.6182 1.0245 1.9879 0.9967 3085371 TimTec1_003613 CC1CCc2ccccc2N1C(=N)Nc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E06 compound treatment 1.012 0.83372 0.7209 0.827 0.60063 0.5137 0.889 0.67819 0.598 1.058 0.9904 3211086 TimTec1_003614 Cc1c(/C=N/c2ccc(cc2)N3CCOCC3)c4ccccc4n1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E07 compound treatment 3.229 3.0507 1.3003 3.133 2.9066 1.2451 0.463 0.25219 0.2224 1.5979 0.8809 3211087 TimTec1_003615 COc1ccc(cc1OC)C2=Nn3cnnc3SC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E08 compound treatment -0.032 -0.21028 -0.1829 0.3 0.07363 0.063 0.21 -8.0702E-4 -7.0E-4 -0.0696 -0.3601 3085373 TimTec1_003616 NS(=O)(=O)c1ccc(cc1)n2cccc2/C=N/n3cnnc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E09 compound treatment 1.447 1.2687 0.9097 1.237 1.0106 0.7764 0.788 0.57719 0.5089 1.2673 0.975 3211088 TimTec1_003617 Cc1nn2C(=O)NC(Nc2c1c3ccccc3)(C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E10 compound treatment 0.937 0.75872 0.6599 1.119 0.89263 0.7222 1.111 0.90019 0.7536 1.2331 0.9985 1518082 TimTec1_003618 CN(Cn1c(=O)oc2ccccc12)C3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E11 compound treatment 2.192 2.0137 1.1211 2.372 2.1456 1.115 1.549 1.3382 0.9356 1.8312 0.9967 1594658 TimTec1_003619 COc1ccc(CCn2c3CCCc3c(=S)[nH]c2=O)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E12 compound treatment 0.727 0.54872 0.4772 0.036 -0.19037 -0.1628 0.5 0.28919 0.255 0.3287 0.5818 3211089 TimTec1_003620 CCOC(=O)c1c(C)sc2c(C)c(C)[nH]c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E13 compound treatment 1.627 1.4487 0.9708 1.906 1.6796 1.0054 0.3 0.089193 0.0786 1.1864 0.8475 3084338 TimTec1_003621 COCc1cc(C)nc2sc3c(O)nc(nc3c12)c4ccccc4O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E14 compound treatment 0.647 0.46872 0.4076 0.796 0.56963 0.4872 1.343 1.1322 0.8579 1.0119 0.948 1260196 TimTec1_003622 OC(COc1ccccc1)CSc2nc3ccccc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E15 compound treatment 1.614 1.4357 0.9667 1.636 1.4096 0.9259 0.433 0.22219 0.1959 1.2058 0.8913 1328330 TimTec1_003623 CCOC(=O)CC(Nc1nc(nc(n1)N2CCOCC2)N3CCOCC3)c4ccc(C)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E16 compound treatment 0.174 -0.0042825 -0.0037 0.022 -0.20437 -0.1748 0.506 0.29519 0.2603 0.0472 0.1506 3084342 TimTec1_003624 CC(=O)OCN1CCN(COC(=O)C)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E17 compound treatment 2.737 2.5587 1.2264 2.42 2.1936 1.1247 2.767 2.5562 1.2327 2.0692 0.9991 1565142 TimTec1_003625 CN(C)S(=O)(=O)c1cc(C(=O)NCC2CCCO2)c(Cl)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E18 compound treatment 0.362 0.18372 0.1598 0.199 -0.02737 -0.0234 0.943 0.73219 0.6456 0.4515 0.6784 1165026 TimTec1_003626 OC(=O)Cc1c([nH]c2ccccc12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E19 compound treatment 2.547 2.3687 1.193 3.385 3.1586 1.2791 1.048 0.83719 0.7215 1.8439 0.9745 3211090 TimTec1_003627 CC(C)C(N1C(=O)c2ccccc2C1=O)C(=O)OC3CSCC3NC(=O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E20 compound treatment 0.942 0.76372 0.6642 1.34 1.1136 0.8195 1.045 0.83419 0.72 1.2723 0.9962 1227495 TimTec1_003628 Fc1ccc(Oc2cc(C#N)c(C#N)cc2n3nnc4ccccc34)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E21 compound treatment 0.435 0.25672 0.2233 0.988 0.76163 0.6514 1.511 1.3002 0.9222 1.0374 0.9014 1507098 TimTec1_003629 COc1ccccc1NC(=O)NC(C)(C)c2cccc(c2)C(=C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E22 compound treatment 2.726 2.5477 1.2246 2.483 2.2566 1.1372 2.634 2.4232 1.2091 2.0616 0.9995 3084346 TimTec1_003630 CC1(C)Cc2ccccc2C(=N1)CSc3nc(cc(n3)C(F)(F)F)c4ccco4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E23 mock treatment 0.602 0.42372 0.3685 0.403 0.17663 0.1511 0.455 0.24419 0.2153 0.4243 0.9371 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 E24 mock treatment 0.492 0.31372 0.2728 0.284 0.05763 0.0493 -0.056 -0.26681 -0.2352 0.0502 0.138 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F01 compound treatment 1.068 0.88972 0.7494 1.009 0.78263 0.6664 1.515 1.3042 0.9236 1.3507 0.9907 1683155 TimTec1_003631 Cc1cc(C(=O)N2CCCC2C(=O)O)c(C)o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F02 compound treatment 3.142 2.9637 1.2884 4.115 3.8886 1.3606 4.017 3.8062 1.3984 2.3367 0.9994 1413129 TimTec1_003632 Brc1ccccc1OCc2ccc(cc2)C(=O)Nc3cccnc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F03 compound treatment 1.949 1.7707 1.0629 1.172 0.94563 0.7472 1.123 0.91219 0.7595 1.4836 0.9858 3084349 TimTec1_003633 CC1CC(n2ncnc2N1C(=O)CSc3nc4ccccc4o3)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F04 compound treatment 0.442 0.26372 0.2294 0.374 0.14763 0.1263 0.843 0.63219 0.5574 0.5271 0.856 1033523 TimTec1_003634 Nc1ncnc2n(CCO)cnc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F05 compound treatment 1.713 1.5347 0.9974 2.607 2.3806 1.1604 2.761 2.5502 1.2317 1.9569 0.9963 3209122 TimTec1_003635 O/N=C/1\CCCCc2c1[nH]c3ccc(cc23)C4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F06 compound treatment 1.694 1.5157 0.9917 0.586 0.35963 0.3076 0.451 0.24019 0.2118 0.8724 0.8233 1204260 TimTec1_003636 CC1(CC2(C)CC3(CN)C1)CC(CCN)(C2)C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F07 compound treatment 2.755 2.5767 1.2294 3.155 2.9286 1.2482 4.28 4.0692 1.4242 2.2527 0.9977 3209123 TimTec1_003637 COc1ccc(cc1)c2cs/c(=N\c3cc(ccc3C)C(=O)O)/o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F08 compound treatment -0.409 -0.58728 -0.5108 -0.081 -0.30737 -0.2629 0.054 -0.15681 -0.1383 -0.5265 -0.8911 3084352 TimTec1_003638 Clc1ccc(SCCC(=O)NCc2ccncc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F09 compound treatment 0.425 0.24672 0.2146 0.993 0.76663 0.6556 0.873 0.66219 0.5838 0.8395 0.9289 1270422 TimTec1_003639 CN(C)CCC(C)(O)Cc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F10 compound treatment -0.315 -0.49328 -0.429 0.074 -0.15237 -0.1303 0.66 0.44919 0.396 -0.0943 -0.1576 3084354 TimTec1_003640 CCOC(=O)CN1C(=O)S/C(=C\c2ccc(o2)c3ccc(Cl)cc3Cl)/C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F11 compound treatment 1.994 1.8157 1.0744 2.279 2.0526 1.0954 3.063 2.8522 1.2801 1.9918 0.9968 1341261 TimTec1_003641 COc1ccc(cc1)N2CCN(CC2)C(=O)c3ccc(C#CC4(O)CCCCC4)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F12 compound treatment 0.274 0.095718 0.0832 0.52 0.29363 0.2511 0.078 -0.13281 -0.1171 0.1254 0.4336 1151583 TimTec1_003642 O=C(N1CCN(CC1)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F13 compound treatment 0.117 -0.061282 -0.0533 -0.071 -0.29737 -0.2543 0.242 0.031193 0.0275 -0.1617 -0.6189 3084357 TimTec1_003643 CC1(CC(=O)Nc2ccccc2)NN=C(S1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F14 compound treatment 0.846 0.66772 0.5807 0.966 0.73963 0.6325 0.849 0.63819 0.5627 1.0253 0.9988 3209124 TimTec1_003644 Brc1cc(/C=C(/C#N)\c2ccccc2)oc1Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F15 compound treatment 2.767 2.5887 1.2314 2.014 1.7876 1.0336 2.222 2.0112 1.1251 1.9573 0.9974 3084359 TimTec1_003645 Oc1cc(nc(SCCOc2ccccc2F)n1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F16 compound treatment 0.181 0.0027175 0.0024 1.472 1.2456 0.8698 1.761 1.5502 1.0044 1.0835 0.8154 1917462 TimTec1_003646 Nc1cc(N)nc(SCc2ccccc2)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F17 compound treatment 0.72 0.54172 0.4711 1.121 0.89463 0.7232 1.413 1.2022 0.8857 1.2009 0.9711 3084427 TimTec1_003647 C/C(=C/1\C(CC(=CC1=O)c2ccc(C)o2)c3ccccc3)/O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F18 compound treatment 1.036 0.85772 0.7333 0.2 -0.02637 -0.0226 0.259 0.048193 0.0425 0.4349 0.5918 1100509 TimTec1_003648 CCOC(=O)CSc1sc(C(=O)OCC)c(N)c1C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F19 compound treatment 0.556 0.37772 0.3285 -0.047 -0.27337 -0.2338 0.245 0.034193 0.0301 0.0721 0.1783 1681303 TimTec1_003649 CCC(=O)Oc1cc2c(C)cc(=O)oc2cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F20 compound treatment 2.369 2.1907 1.1587 2.451 2.2246 1.1309 1.825 1.6142 1.0233 1.9127 0.9986 1277376 TimTec1_003650 Brc1ccccc1OCC(=O)Nc2ccc(cc2)C(=O)OC3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F21 compound treatment 0.863 0.68472 0.5955 1.653 1.4266 0.9313 1.155 0.94419 0.775 1.329 0.9844 1591398 TimTec1_003651 O=c1[nH]c2ccccc2c(=O)n1CCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F22 compound treatment 0.874 0.69572 0.6051 2.101 1.8746 1.0549 3.992 3.7812 1.3958 1.7643 0.953 3209125 TimTec1_003652 COC(=O)Cn1nnc(c2nnn(COC(=O)C)c2c3ccccc3)c1c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F23 mock treatment 0.523 0.34472 0.2998 0.539 0.31263 0.2674 0.509 0.29819 0.2629 0.4792 0.9982 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 F24 mock treatment -0.116 -0.29428 -0.2559 0.051 -0.17537 -0.15 0.101 -0.10981 -0.0968 -0.2903 -0.9302 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G01 compound treatment 1.132 0.95372 0.7802 -0.187 -0.41337 -0.3535 0.666 0.45519 0.4013 0.478 0.5054 1145213 TimTec1_003653 O=C(N1CC(=O)N(OCc2ccccc2)C1c3cccs3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G02 compound treatment 0.301 0.12272 0.1067 0.019 -0.20737 -0.1773 0.197 -0.013807 -0.0122 -0.0478 -0.2305 3209126 TimTec1_003654 CCN(CC)c1ccc(O)c(/C=N/N2C(=O)/C(=C/c3ccco3)/N=C2c4ccccc4)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G03 compound treatment 1.05 0.87172 0.7404 1.838 1.6116 0.9867 1.682 1.4712 0.9799 1.5629 0.992 1490785 TimTec1_003655 CC1(C)CC(CC(C)(C)N1O)NC(=O)c2ccncc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G04 compound treatment 0.243 0.064718 0.0563 1.402 1.1756 0.8438 1.0 0.78919 0.6958 0.9214 0.8414 3209127 TimTec1_003656 CN(C)Cc1c(N)cc2ccccc2c1c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G05 compound treatment 0.929 0.75072 0.6529 -0.042 -0.26837 -0.2295 0.202 -0.008807 -0.0078 0.24 0.3467 3084709 TimTec1_003657 FC(F)(F)C1(NC(=O)N2C(=CSC2=N1)C3CC3)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G06 compound treatment 3.343 3.1647 1.3152 2.195 1.9686 1.0768 2.586 2.3752 1.2002 2.074 0.9967 3209128 TimTec1_003658 O=C1NC(=O)/C(=C\Nc2sc3CCCCc3c2C#N)/C(=O)N1Cc4ccco4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G07 compound treatment -0.782 -0.96028 -0.8352 -0.556 -0.78237 -0.6691 -0.588 -0.79881 -0.7043 -1.2751 -0.9953 3084710 TimTec1_003659 CSC1=NC(C)(C)CC21C=CC(=O)C(=C2)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G08 compound treatment 2.455 2.2767 1.1757 3.111 2.8846 1.2419 2.22 2.0092 1.1246 2.0451 0.9992 3209129 TimTec1_003660 CN(C)c1ccc(/N=C\2/C(=C(C#N)C(=O)N(CCO)C2=O)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G09 compound treatment 2.265 2.0867 1.1371 3.185 2.9586 1.2524 1.325 1.1142 0.8505 1.8706 0.988 1338522 TimTec1_003661 N#CCCn1c(nc2ccccc12)c3cncs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G10 compound treatment 0.619 0.44072 0.3833 2.778 2.5516 1.1903 1.795 1.5842 1.0145 1.4942 0.9279 1169940 TimTec1_003662 O=S(=O)(Nc1ccncc1)c2ccc3ccccc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G11 compound treatment 0.317 0.13872 0.1206 1.74 1.5136 0.9582 1.321 1.1102 0.8488 1.1129 0.8656 1221383 TimTec1_003663 O=C1CC(C2COC1O2)n3c(=O)oc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G12 compound treatment 0.849 0.67072 0.5833 0.721 0.49463 0.423 0.745 0.53419 0.471 0.8529 0.9908 1480783 TimTec1_003664 COc1ccccc1OCC(=O)NC2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G13 compound treatment -0.478 -0.65628 -0.5708 0.538 0.31163 0.2665 -0.39 -0.60081 -0.5297 -0.4815 -0.585 1147932 TimTec1_003665 Cc1ccc(cc1)c2cc3cc(C)c(C#N)c(N4CCCCCC4)n3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G14 compound treatment -0.222 -0.40028 -0.3481 0.033 -0.19337 -0.1654 0.176 -0.034807 -0.0307 -0.3142 -0.8126 2105438 TimTec1_003666 CC1CC(=O)N(N(C)C)C(C#N)(C#N)C1(C#N)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G15 compound treatment 1.218 1.0397 0.8189 1.571 1.3446 0.9045 1.918 1.7072 1.0494 1.6009 0.9947 3084711 TimTec1_003667 CC(NC1=C(C(=O)/C=C/c2ccccc2)C(=O)CC(C)(C)C1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G16 compound treatment -0.125 -0.30328 -0.2638 0.51 0.28363 0.2426 0.32 0.10919 0.0963 0.0433 0.1168 1284183 TimTec1_003668 CCOC(=O)N1CCN(CC1)C(=O)c2ccco2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G17 compound treatment 1.466 1.2877 0.9166 0.478 0.25163 0.2152 0.886 0.67519 0.5953 0.9971 0.8952 3209130 TimTec1_003669 Nc1nc(CSc2nnc(c3cccnc3)n2CC=C)nc(n1)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G18 compound treatment 0.493 0.31472 0.2737 1.962 1.7356 1.0202 1.255 1.0442 0.8207 1.2209 0.9127 1317072 TimTec1_003670 Cn1c(=S)n(CCSc2nc3ccccc3[nH]2)c4ccccc14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G19 compound treatment 1.037 0.85872 0.7338 1.258 1.0316 0.7855 1.035 0.82419 0.7147 1.2898 0.9992 3209131 TimTec1_003671 O=C1Nc2ccccc2Oc3cc(Sc4ccccc4)ccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G20 compound treatment 0.55 0.37172 0.3233 0.752 0.52563 0.4495 0.971 0.76019 0.6702 0.8332 0.9583 3084712 TimTec1_003672 CCn1c(C)nnc1SCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G21 compound treatment 1.085 0.90672 0.7577 1.631 1.4046 0.9243 0.714 0.50319 0.4437 1.2272 0.9627 1214067 TimTec1_003673 COc1ccc(cc1)C2CC(O)CC(c3ccc(OC)cc3)C24C(=O)NC(=O)NC4=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G22 compound treatment 1.87 1.6917 1.0421 2.014 1.7876 1.0336 1.76 1.5492 1.0041 1.7781 0.9999 3084713 TimTec1_003674 CC1(C)Cc2ccccc2C(=N1)CSc3nc(c4CCCCc4n3)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G23 mock treatment -2.138 -2.3163 -2.0145 -1.661 -1.8874 -1.6141 -1.129 -1.3398 -1.1813 -2.777 -0.9782 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 G24 mock treatment -0.543 -0.72128 -0.6273 0.162 -0.06437 -0.0551 0.522 0.31119 0.2744 -0.2356 -0.3429 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H01 compound treatment -0.653 -0.83128 -0.723 0.682 0.45563 0.3897 -0.717 -0.92781 -0.818 -0.6647 -0.5734 1713697 TimTec1_003675 Cc1oc(cc1C(=O)N2CCCC2C(=O)O)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H02 compound treatment 2.939 2.7607 1.2587 2.176 1.9496 1.0725 2.142 1.9312 1.1065 1.9848 0.9975 3209132 TimTec1_003676 COc1ccc(cc1OC)c2cc(nc(SC3CC(O)C4OCC3O4)n2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H03 compound treatment 2.375 2.1967 1.1599 2.891 2.6646 1.2087 2.218 2.0072 1.1242 2.0166 0.9996 3084714 TimTec1_003677 CCN1C(=O)/C(=C\c2ccc(cc2Cl)N(C)C)/OC1=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H04 compound treatment 3.203 3.0247 1.2967 0.722 0.49563 0.4239 1.529 1.3182 0.9286 1.5295 0.9268 1418481 TimTec1_003678 CC(C)C1NC(=O)N(C1=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H05 compound treatment 3.143 2.9647 1.2885 2.463 2.2366 1.1333 2.505 2.2942 1.1847 2.0822 0.9986 3209133 TimTec1_003679 COC(=O)c1ccn(n1)C(=O)c2ccnn2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H06 compound treatment 1.195 1.0167 0.8088 1.516 1.2896 0.8855 1.129 0.91819 0.7625 1.4184 0.9981 1349643 TimTec1_003680 CCCNS(=O)(=O)c1nc2nc(C)cc(C)n2n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H07 compound treatment -0.32 -0.49828 -0.4334 -0.529 -0.75537 -0.646 -0.971 -1.1818 -1.042 -1.2248 -0.9419 3209134 TimTec1_003681 Cc1cc(=O)oc2c3/C(=C/c4ccccc4)/C(=O)Oc3ccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H08 compound treatment 2.69 2.5117 1.2185 1.719 1.4926 0.9519 1.651 1.4402 0.97 1.8131 0.9933 3209135 TimTec1_003682 CSc1cccc(NC(=O)c2ccc(CN3CCOCC3)cc2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H09 compound treatment 1.317 1.1387 0.8602 1.197 0.97063 0.7586 1.474 1.2632 0.9087 1.4593 0.9973 1565759 TimTec1_003683 COc1ccccc1CNc2ccc3n(cnc3c2)c4ccccc4OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H10 compound treatment 2.994 2.8157 1.267 2.296 2.0696 1.0991 0.779 0.56819 0.501 1.6553 0.9456 3209136 TimTec1_003684 O=C1NC(=O)/C(=C/c2cn(Cc3ccccc3C#N)c4ccccc24)/N1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H11 compound treatment -0.386 -0.56428 -0.4908 0.305 0.07863 0.0672 -0.325 -0.53581 -0.4724 -0.5173 -0.7557 1298968 TimTec1_003685 CCOc1ccccc1C2C(C#N)C(=O)NC(=C2C#N)SCC=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H12 compound treatment -1.174 -1.3523 -1.1761 -0.774 -1.0004 -0.8555 -0.262 -0.47281 -0.4169 -1.4136 -0.9344 1242991 TimTec1_003686 O=C(N1CCCC1)c2ccccc2NS(=O)(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H13 compound treatment 2.012 1.8337 1.0788 2.272 2.0456 1.0939 2.039 1.8282 1.0812 1.8786 1.0 1005358 TimTec1_003687 O=C(CC(C#N)c1ccccc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H14 compound treatment 2.905 2.7267 1.2535 2.235 2.0086 1.0858 2.306 2.0952 1.1438 2.0109 0.9982 3209137 TimTec1_003688 COC(=O)c1c(NC(=O)/C=C/c2ccccc2)sc3CCCCc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H15 compound treatment 0.354 0.17572 0.1528 -0.493 -0.71937 -0.6152 0.15 -0.060807 -0.0536 -0.2979 -0.4683 1564252 TimTec1_003689 CCc1ccc(cc1)N2C(=O)c3ccccc3NC2(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H16 compound treatment 5.3 5.1217 1.4953 1.004 0.77763 0.6638 2.362 2.1512 1.1557 1.9138 0.9554 1096919 TimTec1_003690 CN1C(=O)C(O)(CC(=O)c2ccccc2)c3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H17 compound treatment 2.011 1.8327 1.0786 2.063 1.8366 1.0457 2.132 1.9212 1.1041 1.8639 0.9998 1339640 TimTec1_003691 Cc1cccc(C)c1NC(=O)C2(CCCCC2)N(Cc3ccco3)C(=O)Cc4nc(N)n[nH]4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H18 compound treatment 1.951 1.7727 1.0634 1.425 1.1986 0.8525 1.087 0.87619 0.7416 1.5343 0.9888 3084715 TimTec1_003692 Cc1ccc(cc1)C(=O)N/C(=C\c2cn(nc2c3ccccc3)c4ccccc4)/C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H19 compound treatment -0.044 -0.22228 -0.1933 0.371 0.14463 0.1237 -0.533 -0.74381 -0.6558 -0.4188 -0.6028 1493856 TimTec1_003693 Oc1cc(n[nH]1)C2(CC3CC4CC(C3)C2)C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H20 compound treatment 1.386 1.2077 0.8871 1.351 1.1246 0.8239 0.784 0.57319 0.5054 1.2796 0.9754 3084716 TimTec1_003694 Cc1ccc(CSc2ncnn2Cc3ccc(C)cc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H21 compound treatment 0.311 0.13272 0.1154 0.537 0.31063 0.2657 -0.008 -0.21881 -0.1929 0.1086 0.3122 1254494 TimTec1_003695 COc1ccc(cc1)c2csc(n2)N3CCCC3C(=O)OCc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H22 compound treatment 0.983 0.80472 0.6999 1.428 1.2016 0.8536 1.417 1.2062 0.8872 1.4091 0.995 1446415 TimTec1_003696 COc1ccc(Cn2cc(nn2)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H23 mock treatment 0.392 0.21372 0.1859 0.263 0.03663 0.0313 0.021 -0.18981 -0.1673 0.0288 0.1142 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 H24 mock treatment 0.61 0.43172 0.3755 0.326 0.09963 0.0852 0.639 0.42819 0.3775 0.4839 0.8975 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I01 compound treatment 1.395 1.2167 0.8905 1.471 1.2446 0.8695 1.47 1.2592 0.9072 1.5399 0.9998 1413623 TimTec1_003697 COC(=O)COc1ccc(CSc2nc3ccccc3c(=O)n2C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I02 compound treatment 0.618 0.43972 0.3824 0.872 0.64563 0.5522 1.009 0.79819 0.7007 0.9441 0.9727 1057656 TimTec1_003698 Nc1ncnc2n(cnc12)C3OC(CO)C=C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I03 compound treatment 0.567 0.38872 0.3381 0.684 0.45763 0.3914 0.283 0.072193 0.0637 0.4579 0.8788 3084720 TimTec1_003699 Cc1ccc(Nc2nc(C)cc(C)n2)c(Br)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I04 compound treatment 2.745 2.5667 1.2278 1.52 1.2936 0.8869 3.071 2.8602 1.2813 1.9607 0.9883 3209257 TimTec1_003700 Nc1cc(c2ccccc2)c3ccccc3n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I05 compound treatment 2.348 2.1697 1.1544 2.879 2.6526 1.2068 2.46 2.2492 1.1759 2.0421 0.9998 1406532 TimTec1_003701 Fc1ccccc1n2nnnc2SCC(=O)N3c4ccccc4Sc5ccc(Cl)cc35 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I06 compound treatment 1.205 1.0267 0.8132 0.421 0.19463 0.1665 1.514 1.3032 0.9232 1.0986 0.8849 3084723 TimTec1_003702 CN1C(=O)C(=CNCc2ccc3OCOc3c2)C(=O)N(C)C1=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I07 compound treatment 4.84 4.6617 1.4626 5.738 5.5116 1.4845 4.634 4.4232 1.4556 2.5419 1.0 3209258 TimTec1_003703 COc1ccc(/C=c\2/[nH]\c(=C\C(=O)c3ccccc3)\c(=O)[nH]c2=O)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I08 compound treatment 1.375 1.1967 0.8829 1.916 1.6896 1.0081 0.524 0.31319 0.2761 1.2512 0.9145 1466355 TimTec1_003704 COc1ccc(Cl)cc1C(=O)Nc2ccc(NC(=O)c3ccco3)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I09 compound treatment 0.869 0.69072 0.6007 0.385 0.15863 0.1357 0.107 -0.10381 -0.0915 0.3723 0.598 3209259 TimTec1_003705 OC(=O)C1CSC(N1C(=O)c2ccccc2F)c3ccccc3Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I10 compound treatment 0.825 0.64672 0.5625 0.969 0.74263 0.6351 1.189 0.97819 0.791 1.1481 0.9898 1721830 TimTec1_003706 COC(=O)CC1=C(C)C(=O)CC2C(C)(C)CCC[C@@]21C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I11 compound treatment 0.613 0.43472 0.3781 0.755 0.52863 0.4521 0.974 0.76319 0.6729 0.8678 0.9702 3209260 TimTec1_003707 FC(F)(F)c1nnc(NC(=O)CN2C(=O)C3C4CC(C=C4)C3C2=O)s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I12 compound treatment 0.01 -0.16828 -0.1464 0.225 -0.00137 -0.0012 0.223 0.012193 0.0108 -0.079 -0.5381 3084757 TimTec1_003708 CN(C)C(=O)Cn1c(=O)oc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I13 compound treatment 2.67 2.4917 1.215 3.017 2.7906 1.2281 3.054 2.8432 1.2788 2.1488 0.9998 3084758 TimTec1_003709 O=C(CSc1nc2ccccc2o1)NCCOC3(CC4CC5CC(C4)C3)C5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I14 compound treatment 1.326 1.1477 0.8638 1.435 1.2086 0.8562 1.449 1.2382 0.8994 1.5123 0.9998 1684184 TimTec1_003710 COc1ccc(cc1OC)C(O)c2nccn2Cc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I15 compound treatment 2.627 2.4487 1.2075 2.713 2.4866 1.1792 2.184 1.9732 1.1164 2.0225 0.9995 3209261 TimTec1_003711 CCCc1c(C#N)c(N)nc(SCCCN2CCN(CC2)c3cccc(Cl)c3)c1C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I16 compound treatment 2.647 2.4687 1.211 1.577 1.3506 0.9065 2.859 2.6482 1.2481 1.9431 0.9908 3084761 TimTec1_003712 NC(=S)N1N=C(CC1c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I17 compound treatment 1.475 1.2967 0.9198 1.381 1.1546 0.8357 1.473 1.2622 0.9083 1.5379 0.9991 3209262 TimTec1_003713 O=C(Nc1ccccc1)/N=c\2/[nH]c(=O)c3ccccc3s2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I18 compound treatment -0.474 -0.65228 -0.5673 -0.591 -0.81737 -0.699 -0.861 -1.0718 -0.945 -1.2767 -0.9782 1743320 TimTec1_003714 CC1CC(NCc2ccccc2)N(N1c3ccccc3)C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I19 compound treatment 0.75 0.57172 0.4972 0.966 0.73963 0.6325 1.011 0.80019 0.7018 1.0575 0.9905 3209263 TimTec1_003715 NC(=O)CC1=NC(=O)CS1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I20 compound treatment 1.047 0.86872 0.7389 0.985 0.75863 0.6488 0.699 0.48819 0.4304 1.0497 0.9779 1279387 TimTec1_003716 CC(=O)Nc1cccc(c1O)c2cc(=O)c3ccccc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I21 compound treatment -0.267 -0.44528 -0.3873 0.137 -0.08937 -0.0764 1.514 1.3032 0.9232 0.2653 0.2642 3084764 TimTec1_003717 CC1(C)COC(=N1)/C=C(\N)/c2ccc(Br)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I22 compound treatment 4.421 4.2427 1.4286 3.253 3.0266 1.2617 3.604 3.3932 1.3525 2.3341 0.9987 1589286 TimTec1_003718 Clc1ccc(cc1)S(=O)(=O)c2cccc(c2)S(=O)(=O)N3CCC(=O)C4CCCCC43 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I23 mock treatment 0.548 0.36972 0.3215 0.713 0.48663 0.4162 0.675 0.46419 0.4093 0.6622 0.9937 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 I24 mock treatment -1.508 -1.6863 -1.4666 -1.559 -1.7854 -1.5269 -1.504 -1.7148 -1.5119 -2.6012 -0.9999 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J01 compound treatment 0.688 0.50972 0.4433 0.673 0.44663 0.382 0.692 0.48119 0.4243 0.7214 0.9981 1383518 TimTec1_003719 Cc1nc(Oc2ccc(Cl)cc2)c(C(=O)O)c(C)c1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J02 compound treatment 1.985 1.8067 1.0721 2.2 1.9736 1.0779 2.486 2.2752 1.181 1.9232 0.999 1251766 TimTec1_003720 COc1ccc(OC)c(Nc2nc(cs2)c3c(C)nc4sccn34)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J03 compound treatment 0.811 0.63272 0.5503 0.514 0.28763 0.246 -0.008 -0.21881 -0.1929 0.3483 0.5504 3084768 TimTec1_003721 CCN/1C(=O)CS\C1=N/N2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J04 compound treatment 0.327 0.14872 0.1293 1.38 1.1536 0.8353 1.563 1.3522 0.9405 1.0999 0.8698 3209264 TimTec1_003722 CC(C)CC1NC(=O)N(C1=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J05 compound treatment 0.151 -0.027282 -0.0237 0.797 0.57063 0.488 1.491 1.2802 0.9149 0.7963 0.7677 3084770 TimTec1_003723 FC(F)(F)C(=O)Nc1ccc2nn(nc2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J06 compound treatment 0.864 0.68572 0.5964 1.049 0.82263 0.6874 0.298 0.087193 0.0769 0.7856 0.8602 3209265 TimTec1_003724 Oc1ccccc1N2CCCC2=N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J07 compound treatment 0.185 0.0067175 0.0058 0.301 0.07463 0.0638 0.792 0.58119 0.5124 0.3361 0.6508 3084773 TimTec1_003725 Nc1cc(ccc1Sc2nc3ccccc3s2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J08 compound treatment 0.577 0.39872 0.3468 0.33 0.10363 0.0886 -0.489 -0.69981 -0.617 -0.1049 -0.147 3209266 TimTec1_003726 O=C(CCSc1ccccc1)NCc2ccco2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J09 compound treatment 2.51 2.3317 1.1862 4.362 4.1356 1.3836 2.064 1.8532 1.0875 2.1115 0.9949 1504517 TimTec1_003727 COc1cc(ccc1O)C(=O)OC2CC3CCC(C2)N3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J10 compound treatment 0.332 0.15372 0.1337 0.0 -0.22637 -0.1936 1.0 0.78919 0.6958 0.3671 0.4998 3084774 TimTec1_003728 CCOC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc3ccccc3F)/C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J11 compound treatment 2.675 2.4967 1.2159 2.311 2.0846 1.1023 2.348 2.1372 1.1528 2.0039 0.9992 1209465 TimTec1_003729 NC(=O)c1oc2ccccc2c1NC(=O)CSc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J12 compound treatment 0.52 0.34172 0.2972 1.731 1.5046 0.9555 0.57 0.35919 0.3167 0.9061 0.8633 3084776 TimTec1_003730 CCOC(=O)C1=C(C)N/C(=C/c2ccccc2)/C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J13 compound treatment 1.56 1.3817 0.949 2.233 2.0066 1.0853 2.074 1.8632 1.0899 1.8038 0.998 1488603 TimTec1_003731 CSC1=C(C#N)C(C2=C(CCCC2=O)N1)c3ccccc3Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J14 compound treatment 1.221 1.0427 0.8202 1.949 1.7226 1.0168 1.93 1.7192 1.0527 1.6684 0.9944 3084778 TimTec1_003732 CN(Cc1ccccc1)C(=O)c2ccccc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J15 compound treatment 4.333 4.1547 1.4209 2.153 1.9266 1.0672 2.395 2.1842 1.1626 2.1077 0.9925 1610985 TimTec1_003733 Cn1cnnc1c2cccc(NC(=O)C(c3ccccc3)c4ccccc4)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J16 compound treatment 0.367 0.18872 0.1641 2.411 2.1846 1.1229 2.2 1.9892 1.1201 1.3898 0.8716 1385134 TimTec1_003734 COc1cc(ccc1OCc2ccc(Cl)cc2)C(=O)NCc3cccnc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J17 compound treatment 0.342 0.16372 0.1424 0.416 0.18963 0.1622 0.387 0.17619 0.1553 0.2655 0.9986 1566664 TimTec1_003735 Nc1nonc1c2nc3ccccc3n2Cc4ccc(F)cc4Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J18 compound treatment 2.899 2.7207 1.2526 2.769 2.5426 1.1888 1.505 1.2942 0.92 1.9407 0.9918 3209267 TimTec1_003736 O=C(NC1CCS(=O)(=O)C1)/C(=C/c2ccccc2)/NC(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J19 compound treatment 0.8 0.62172 0.5407 0.723 0.49663 0.4247 0.379 0.16819 0.1483 0.643 0.9142 1711733 TimTec1_003737 Cn1c(S)nnc1COc2ccc(cc2)C(C)(C)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J20 compound treatment 0.258 0.079718 0.0693 -0.031 -0.25737 -0.2201 1.531 1.3202 0.9293 0.4495 0.4694 1660155 TimTec1_003738 CC(Oc1ccc2c3CCCc3c(=O)oc2c1)C(=O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J21 compound treatment 0.746 0.56772 0.4938 1.784 1.5576 0.9712 1.653 1.4422 0.9706 1.4062 0.9637 1699825 TimTec1_003739 COc1cccc(c1)C(=O)NCC2(CCCC2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J22 compound treatment 1.395 1.2167 0.8905 2.31 2.0836 1.102 3.096 2.8852 1.285 1.8923 0.9893 1582857 TimTec1_003740 Oc1c(c2ccn(n2)c3ccccc3)c(=O)n(c4ccccc4)c5ccccc15 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J23 mock treatment 0.657 0.47872 0.4163 0.306 0.07963 0.0681 0.368 0.15719 0.1386 0.3597 0.8101 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 J24 mock treatment 0.784 0.60572 0.5268 0.955 0.72863 0.6231 0.556 0.34519 0.3044 0.8396 0.9641 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K01 compound treatment 2.338 2.1597 1.1524 0.733 0.50663 0.4333 2.566 2.3552 1.1965 1.6063 0.9356 1297374 TimTec1_003741 OC(=O)c1ccc(CSc2nnnn2C3CCCCC3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K02 compound treatment 0.042 -0.13628 -0.1185 0.722 0.49563 0.4239 -0.769 -0.97981 -0.8639 -0.3225 -0.3326 1280009 TimTec1_003742 Brc1ccccc1C(CC(=O)c2ccccc2)C3C(=O)NC(=O)NC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K03 compound treatment 2.383 2.2047 1.1615 2.816 2.5896 1.1966 3.548 3.3372 1.3458 2.1384 0.9979 3084823 TimTec1_003743 CCC(=C1C(=O)NC(=O)NC1=O)Nc2ccccc2N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K04 compound treatment -0.038 -0.21628 -0.1881 0.46 0.23363 0.1998 -0.03 -0.24081 -0.2123 -0.1158 -0.3338 3209268 TimTec1_003744 Cc1ccc(cc1)c2cc(O)nc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K05 compound treatment 2.492 2.3137 1.1828 2.342 2.1156 1.1088 3.262 3.0512 1.3087 2.0786 0.9976 3209269 TimTec1_003745 O=c1[nH]c(=S)c2CCCc2n1N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K06 compound treatment 0.696 0.51772 0.4503 1.426 1.1996 0.8529 1.83 1.6192 1.0247 1.344 0.9551 1426461 TimTec1_003746 CS(=O)(=O)N(CCC#N)Cc1ccco1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K07 compound treatment 0.866 0.68772 0.5981 1.252 1.0256 0.7829 1.977 1.7662 1.0652 1.4123 0.9734 1414086 TimTec1_003747 COc1cccc(c1)C2N(C(=O)C(=C2C(=O)c3ccc(Cl)cc3)O)c4ccc(OCC(=O)O)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K08 compound treatment 1.702 1.5237 0.9941 1.757 1.5306 0.9633 1.658 1.4472 0.9722 1.6914 0.9999 1107242 TimTec1_003748 O=S(=O)(Nc1cccnc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K09 compound treatment 0.612 0.43372 0.3772 0.782 0.55563 0.4752 0.536 0.32519 0.2867 0.6577 0.9801 1611751 TimTec1_003749 CCOC(=O)c1ccc(cc1)N2C(C(Oc3ccccc3)C2=O)c4ccc(OCC)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K10 compound treatment 0.023 -0.15528 -0.1351 1.96 1.7336 1.0197 1.815 1.6042 1.0204 1.0999 0.7591 3084827 TimTec1_003750 Cc1c(N=C2c3ccccc3-c4ccccc24)c(=O)n(c5ccccc5)n1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K11 compound treatment 1.282 1.1037 0.846 1.438 1.2116 0.8573 1.799 1.5882 1.0157 1.5698 0.9964 1139869 TimTec1_003751 CCOC(=O)C1=C(NC(=O)C(C#N)C21CCCCC2)SCC(=O)Nc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K12 compound treatment -1.042 -1.2203 -1.0613 -0.839 -1.0654 -0.9111 -1.115 -1.3258 -1.1689 -1.8137 -0.9949 3084829 TimTec1_003752 CC(NC(=O)Oc1c(Cl)cc(Cl)c2ccccc12)(C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K13 compound treatment 3.008 2.8297 1.2691 0.224 -0.00237 -0.002 2.186 1.9752 1.1168 1.3763 0.8141 1248629 TimTec1_003753 CC1(C)CC(C)(c2ccccc2)c3ccccc3N1C(=O)c4ccco4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K14 compound treatment 0.327 0.14872 0.1293 0.416 0.18963 0.1622 0.378 0.16719 0.1474 0.2534 0.9958 1738055 TimTec1_003754 NS(=O)(=O)c1ccccc1C(=O)N2CCN(CC2)C(=O)c3ccccc3S(=O)(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K15 compound treatment 0.971 0.79272 0.6894 0.218 -0.00837 -0.0072 0.273 0.062193 0.0548 0.4256 0.6153 3211496 TimTec1_003755 Fc1ccc(NC(=O)CS(=O)(=O)c2ccc(cc2Cl)C(F)(F)F)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K16 compound treatment 0.385 0.20672 0.1798 0.667 0.44063 0.3768 0.419 0.20819 0.1836 0.4273 0.937 3084832 TimTec1_003756 CCOC(=O)Nc1cccc2nsnc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K17 compound treatment 0.705 0.52672 0.4581 0.843 0.61663 0.5274 0.541 0.33019 0.2911 0.737 0.9739 3211497 TimTec1_003757 CCCCC(CC)CSc1nc2cccnc2[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K18 compound treatment 1.598 1.4197 0.9615 1.297 1.0706 0.8019 2.189 1.9782 1.1175 1.6633 0.9911 3211498 TimTec1_003758 Clc1ccc(Cl)c(c1)S(=O)(=O)NCCOC2(CC3CC4CC(C3)C2)C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K19 compound treatment 0.127 -0.051282 -0.0446 -0.447 -0.67337 -0.5759 0.186 -0.024807 -0.0219 -0.3709 -0.6416 3084834 TimTec1_003759 NC(=O)Oc1cccc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K20 compound treatment 0.322 0.14372 0.125 0.703 0.47663 0.4076 0.103 -0.10781 -0.0951 0.2526 0.5783 1510460 TimTec1_003760 Fc1ccc(CC2Sc3nc4ccccc4n3C2=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K21 compound treatment 0.201 0.022718 0.0198 -0.158 -0.38437 -0.3287 -0.35 -0.56081 -0.4945 -0.4639 -0.7808 3084866 TimTec1_003761 Cc1ccc(cc1)C(F)(F)C(F)(F)c2ccccc2c3nn[nH]n3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K22 compound treatment 0.826 0.64772 0.5633 2.132 1.9056 1.0623 1.383 1.1722 0.8739 1.4431 0.9708 3211499 TimTec1_003762 Cn1nnc(n1)N2C(C(=C(O)C2=O)C(=O)c3ccco3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K23 mock treatment 0.588 0.40972 0.3563 0.669 0.44263 0.3785 0.159 -0.051807 -0.0457 0.3979 0.7625 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 K24 mock treatment -0.58 -0.75828 -0.6595 -0.822 -1.0484 -0.8966 -1.062 -1.2728 -1.1222 -1.5463 -0.9783 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L01 compound treatment 0.904 0.72572 0.6312 0.324 0.09763 0.0835 1.311 1.1002 0.8446 0.9003 0.8511 3211500 TimTec1_003763 O=C(N/C(=C/c1ccccc1)/C(=O)N2CCc3ccccc3C2)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L02 compound treatment 1.063 0.88472 0.7469 1.071 0.84463 0.6986 0.821 0.61019 0.538 1.1452 0.991 1595878 TimTec1_003764 CC(C)c1ccc(cc1)S(=O)(=O)N2CCN(C(C)C2)S(=O)(=O)c3ccc(cc3)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L03 compound treatment 6.5 6.3217 1.5639 5.434 5.2076 1.4654 5.601 5.3902 1.5262 2.6301 0.9996 1381352 TimTec1_003765 NC(=O)CCNC1(CC2CC3CC(C2)C1)C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L04 compound treatment 3.016 2.8377 1.2703 1.496 1.2696 0.8785 3.027 2.8162 1.2747 1.9765 0.987 3084870 TimTec1_003766 COc1ccc(C(OC(=O)C)C#N)c(OCc2ccccc2)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L05 compound treatment -0.301 -0.47928 -0.4168 0.0 -0.22637 -0.1936 -0.181 -0.39181 -0.3454 -0.5519 -0.9599 3211501 TimTec1_003767 Cc1cc(=O)oc2c3C(=O)/C(=C/c4ccc(Cl)cc4)/Oc3ccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L06 compound treatment 2.384 2.2057 1.1617 2.673 2.4466 1.1722 0.951 0.74019 0.6526 1.7243 0.9716 1452130 TimTec1_003768 CC1(C)CC(CC(C)(C)N1O)NS(=O)(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L07 compound treatment 2.047 1.8687 1.0874 3.032 2.8056 1.2303 1.935 1.7242 1.054 1.9467 0.9977 3211502 TimTec1_003769 CCn1c2nc(cn2c3ccccc13)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L08 compound treatment 1.085 0.90672 0.7577 1.237 1.0106 0.7764 1.011 0.80019 0.7018 1.2909 0.9991 3084873 TimTec1_003770 O=C(CCSc1ccccc1)NC2CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L09 compound treatment 0.298 0.11972 0.1041 0.317 0.09063 0.0775 -0.523 -0.73381 -0.647 -0.2687 -0.4072 1521475 TimTec1_003771 CCc1c(nnn1c2nonc2N)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L10 compound treatment 3.201 3.0227 1.2965 3.556 3.3296 1.3002 3.018 2.8072 1.2733 2.2344 1.0 3211503 TimTec1_003772 Cc1cc(ccc1/C=C(/C#N)\c2ccc(F)cc2)N3CCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L11 compound treatment 0.504 0.32572 0.2833 -0.145 -0.37137 -0.3176 -0.64 -0.85081 -0.7501 -0.4529 -0.5251 1396173 TimTec1_003773 NC(=O)CSC1=C(C#N)C(C(=C(N)N1)C#N)c2ccccc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L12 compound treatment 2.068 1.8897 1.0925 1.97 1.7436 1.0223 1.536 1.3252 0.931 1.7585 0.9979 3211504 TimTec1_003774 COC(=O)C/1=C(C)NC(=O)\C1=C/c2ccc3OCOc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L13 compound treatment 0.462 0.28372 0.2468 0.468 0.24163 0.2066 0.979 0.76819 0.6773 0.6528 0.8705 3211505 TimTec1_003775 Cc1oc(cc1C(=O)Nc2cccc(/C=C\C(=O)O)c2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L14 compound treatment 0.884 0.70572 0.6138 0.665 0.43863 0.3751 0.957 0.74619 0.6579 0.9508 0.9753 3084877 TimTec1_003776 Clc1ccc(C(=O)NC2CC2)c(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L15 compound treatment 0.079 -0.099282 -0.0863 0.364 0.13763 0.1177 0.24 0.029193 0.0257 0.033 0.2224 1596451 TimTec1_003777 Cc1oc(cc1C(=O)NCc2ccc(o2)C(=O)O)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L16 compound treatment 1.354 1.1757 0.8748 -0.269 -0.49537 -0.4237 1.4 1.1892 0.8806 0.7689 0.5862 1551836 TimTec1_003778 CC1=C(C(C(=C(C)N1)C(=O)N)c2ccco2)C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L17 compound treatment 1.989 1.8107 1.0731 1.818 1.5916 0.981 2.115 1.9042 1.1 1.821 0.9988 1181188 TimTec1_003779 CSc1ccccc1C(=O)Nc2cccc(c2)C(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L18 compound treatment 1.32 1.1417 0.8614 1.488 1.2616 0.8756 1.227 1.0162 0.8083 1.4695 0.9994 1050401 TimTec1_003780 OC(COc1ccccc1)CN2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L19 compound treatment 2.175 1.9967 1.1173 3.46 3.2336 1.2885 2.86 2.6492 1.2483 2.1097 0.9982 1378484 TimTec1_003781 Cc1ccc(OCC(=O)Nc2ccc(cc2)N3CCOCC3)c(c1)n4nc5ccccc5n4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L20 compound treatment 1.554 1.3757 0.947 1.5 1.2736 0.8799 0.697 0.48619 0.4287 1.3023 0.9562 1477400 TimTec1_003782 CC1CN(CC(C)O1)C(=O)c2cc3ccccc3oc2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L21 compound treatment 3.758 3.5797 1.3642 2.992 2.7656 1.2243 2.151 1.9402 1.1086 2.1346 0.9964 1507564 TimTec1_003783 COC(=O)c1ccccc1NC(=O)CC2(C(=O)c3ccccc3C2=O)c4ccc(Cl)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L22 compound treatment 7.646 7.4677 1.6139 5.136 4.9096 1.4452 5.106 4.8952 1.4925 2.6279 0.9989 1451160 TimTec1_003784 Cn1c(=O)c(C(CC(=O)c2cc3ccccc3oc2=O)Nc4ccccc4)c(O)c5ccccc15 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L23 mock treatment 0.478 0.29972 0.2607 0.047 -0.17937 -0.1534 0.128 -0.082807 -0.073 0.0198 0.0636 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 L24 mock treatment 0.283 0.10472 0.0911 0.386 0.15963 0.1365 0.507 0.29619 0.2611 0.2822 0.9149 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M01 compound treatment -0.523 -0.70128 -0.6099 -0.08 -0.30637 -0.262 -0.119 -0.32981 -0.2908 -0.6713 -0.9263 1644138 TimTec1_003785 COC(=O)C1OC2(CCCC2)OC1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M02 compound treatment 0.817 0.63872 0.5555 1.236 1.0096 0.7759 2.617 2.4062 1.206 1.465 0.9526 1168609 TimTec1_003786 O=C(CC(C1C(=O)NC(=O)NC1=O)c2ccccc2)C3CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M03 compound treatment 0.013 -0.16528 -0.1437 -0.301 -0.52737 -0.451 -0.378 -0.58881 -0.5191 -0.6431 -0.9154 3084947 TimTec1_003787 CCOC1=NC(N=C2Sc3ccccc3N21)(C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M04 compound treatment 0.885 0.70672 0.6146 0.412 0.18563 0.1588 1.105 0.89419 0.7506 0.8799 0.895 3211506 TimTec1_003788 Nc1nc2ccc(Cl)cc2c(c1CN3CCOCC3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M05 compound treatment 1.608 1.4297 0.9648 1.33 1.1036 0.8154 1.288 1.0772 0.8349 1.5098 0.9971 1277239 TimTec1_003789 COc1cc(OC)cc(c1)C(=O)c2ccc(cc2)C(=O)NC3(CC3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M06 compound treatment 0.037 -0.14128 -0.1229 1.602 1.3756 0.9148 0.657 0.44619 0.3934 0.6843 0.6821 3084948 TimTec1_003790 OC(=O)Cn1cc(C=C2C(=O)NC(=O)NC2=O)c3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M07 compound treatment 2.809 2.6307 1.2383 3.084 2.8576 1.238 3.035 2.8242 1.2759 2.1663 0.9999 1682965 TimTec1_003791 OC1=C(C(N(C1=O)c2ccccn2)c3ccccc3)C(=O)c4cccs4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M08 compound treatment -0.495 -0.67328 -0.5856 -0.755 -0.98137 -0.8393 -1.049 -1.2598 -1.1107 -1.4639 -0.9693 3084949 TimTec1_003792 Cc1sc(N)c(C#N)c1c2ccc(Cl)cc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M09 compound treatment 1.7 1.5217 0.9935 1.655 1.4286 0.932 2.275 2.0642 1.137 1.7681 0.9965 3211507 TimTec1_003793 CCN(Cc1ccccc1)S(=O)(=O)c2nc3nc(C)c(C)c(C)n3n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M10 compound treatment 3.293 3.1147 1.3087 3.212 2.9856 1.2561 2.972 2.7612 1.2662 2.2119 0.9998 3084950 TimTec1_003794 Cc1cc(C)nc(N/C(=N/Cc2ccccc2Cl)/N)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M11 compound treatment 3.478 3.2997 1.3321 4.436 4.2096 1.3902 2.442 2.2312 1.1722 2.2485 0.9975 1289426 TimTec1_003795 CCCOc1c(cnc2ccccc12)c3ccc4ccccc4n3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M12 compound treatment -0.263 -0.44128 -0.3838 0.094 -0.13237 -0.1132 0.229 0.018193 0.016 -0.2777 -0.6934 3084951 TimTec1_003796 OC1(CC(=NN1)/C=C/c2cccs2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M13 compound treatment 2.27 2.0917 1.1381 3.159 2.9326 1.2487 3.096 2.8852 1.285 2.12 0.9987 1348823 TimTec1_003797 CCNC1(CCC1)c2cccc(Cl)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M14 compound treatment 1.624 1.4457 0.9699 1.768 1.5416 0.9665 1.653 1.4422 0.9706 1.6784 1.0 3211508 TimTec1_003798 CC1=NN(C(=O)CSc2nnc(o2)c3ccncc3)C(C)(O)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M15 compound treatment 0.66 0.48172 0.419 0.305 0.07863 0.0672 4.011 3.8002 1.3978 1.0877 0.7446 1588714 TimTec1_003799 CCOc1ccc(CC2C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M16 compound treatment -0.094 -0.27228 -0.2368 -0.724 -0.95037 -0.8128 -0.289 -0.49981 -0.4407 -0.8604 -0.9015 1383650 TimTec1_003800 O=C(Nc1ccc2NS(=O)(=O)c3cccc1c23)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M17 compound treatment -0.185 -0.36328 -0.316 -0.476 -0.70237 -0.6007 -0.315 -0.52581 -0.4636 -0.7969 -0.9695 3211509 TimTec1_003801 CCN(CC)C(=S)SC1CC(=O)N(C1=O)c2ccc(cc2)S(=O)(=O)NC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M18 compound treatment 1.5 1.3217 0.9286 1.815 1.5886 0.9802 1.532 1.3212 0.9296 1.6387 0.9997 1533734 TimTec1_003802 CC1=C(C(=O)Nc2ccccc2)C3(CCCCC3)C(=C(N1)SCC(=O)Nc4nccs4)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M19 compound treatment 3.843 3.6647 1.3734 4.423 4.1966 1.3891 3.184 2.9732 1.2978 2.3441 0.9996 3211595 TimTec1_003803 COc1ccc(cc1)C2=CC(SC(=N)N2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M20 compound treatment 0.407 0.22872 0.1989 0.541 0.31463 0.2691 0.108 -0.10281 -0.0906 0.2179 0.6284 1699056 TimTec1_003804 CN(C1CC(C)(C)N(C)C(C)(C)C1)C(=O)c2cc[nH]n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M21 compound treatment 3.907 3.7287 1.38 3.673 3.4466 1.3139 3.132 2.9212 1.2903 2.3003 0.9996 1491671 TimTec1_003805 Nc1nc(N)c2sc(NCC=C)c(C#N)c2n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M22 compound treatment 2.843 2.6647 1.2438 1.695 1.4686 0.9445 2.858 2.6472 1.248 1.9839 0.9924 3211596 TimTec1_003806 Fc1ccc(/C=c\2/[nH]\c(=C\C(=O)c3ccccc3)\c(=O)[nH]c2=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M23 mock treatment -0.851 -1.0293 -0.8952 -0.677 -0.90337 -0.7726 -1.126 -1.3368 -1.1786 -1.6434 -0.9843 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 M24 mock treatment -1.033 -1.2113 -1.0535 -1.045 -1.2714 -1.0873 -1.171 -1.3818 -1.2183 -1.9394 -0.998 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N01 compound treatment 1.057 0.87872 0.7439 1.176 0.94963 0.7491 0.985 0.77419 0.6826 1.2561 0.9991 3084958 TimTec1_003807 COc1nc(NC2CC2)nc(Nc3ccc(OC(F)(F)F)cc3)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N02 compound treatment 3.413 3.2347 1.3241 3.196 2.9696 1.2539 3.209 2.9982 1.3013 2.2397 0.9997 1476683 TimTec1_003808 OC(=O)c1cc(ccc1O)S(=O)(=O)Nc2ccc(O)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N03 compound treatment 1.482 1.3037 0.9223 0.623 0.39663 0.3392 0.235 0.024193 0.0213 0.7406 0.7535 3084960 TimTec1_003809 CCOC(=O)/C(=c\1/s\c(=C\2/C=Cc3ccccc3N2CC)\c(=O)n1CC)/C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N04 compound treatment -0.106 -0.28428 -0.2472 0.944 0.71763 0.6137 0.61 0.39919 0.352 0.4148 0.5535 1006588 TimTec1_003810 N#CC(c1ccccc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N05 compound treatment 2.247 2.0687 1.1332 4.579 4.3526 1.4024 2.133 1.9222 1.1043 2.1015 0.9939 1698122 TimTec1_003811 CCSC1=C(C#N)C(C(=C(C)N1)C(=O)OC(C)(C)C)c2ccc(Cl)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N06 compound treatment 1.802 1.6237 1.0233 1.743 1.5166 0.9591 1.02 0.80919 0.7067 1.5525 0.9886 3084962 TimTec1_003812 CCc1ccc(cc1)C2C(=CNC=C2C(=O)OC)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N07 compound treatment 0.956 0.77772 0.6764 3.124 2.8976 1.2438 2.641 2.4302 1.2104 1.8074 0.9703 1644445 TimTec1_003813 CCOC(=O)C1=C(C)N(CCO)C(=O)NC1c2ccc(O)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N08 compound treatment 0.262 0.083718 0.0728 0.555 0.32863 0.2811 0.238 0.027193 0.024 0.2181 0.7488 3084964 TimTec1_003814 Cc1cc(/C=N/n2cnnc2)c(C)n1c3ccc(cc3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N09 compound treatment 2.287 2.1087 1.1418 2.406 2.1796 1.1219 2.101 1.8902 1.0966 1.9401 0.9999 3211597 TimTec1_003815 Cc1nnc(SCC(=O)O)s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N10 compound treatment 0.623 0.44472 0.3868 1.925 1.6986 1.0105 3.228 3.0172 1.304 1.5596 0.9204 3211598 TimTec1_003816 Fc1ccc(/N=C\2/NC(=O)/C(=C\c3ccc(o3)N4CCCC4)/S2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N11 compound treatment 2.0 1.8217 1.0759 2.37 2.1436 1.1146 2.03 1.8192 1.0789 1.8876 0.9999 1466268 TimTec1_003817 NC1=C(C#N)C(C(=C(N1)SCc2ccccc2)C#N)c3ccccc3Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N12 compound treatment 1.103 0.92472 0.7664 1.742 1.5156 0.9588 1.029 0.81819 0.7115 1.4068 0.9916 3085029 TimTec1_003818 CCOC(=O)N1CCN(CC1)C(=O)CN(C2CCCCC2)S(=O)(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N13 compound treatment 1.669 1.4907 0.984 0.344 0.11763 0.1006 1.826 1.6152 1.0236 1.2172 0.8551 3211599 TimTec1_003819 Nc1nc(SCC(=O)c2ccc3ccccc3c2)c(C#N)c(c1C#N)c4cccc(F)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N14 compound treatment 2.869 2.6907 1.2479 3.803 3.5766 1.3284 2.191 1.9802 1.118 2.1329 0.9975 3085032 TimTec1_003820 Brc1ccc(cc1)C(=O)NCCSc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N15 compound treatment 1.031 0.85272 0.7308 2.089 1.8626 1.052 0.468 0.25719 0.2268 1.1602 0.8919 1677707 TimTec1_003821 O=C(CC(C(=O)c1ccccc1)c2ccccc2)N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N16 compound treatment -0.708 -0.88628 -0.7708 0.31 0.08363 0.0715 0.02 -0.19081 -0.1682 -0.5009 -0.6323 3085034 TimTec1_003822 COc1ccccc1OCCSc2nc3ccccc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N17 compound treatment 0.828 0.64972 0.5651 1.197 0.97063 0.7586 1.441 1.2302 0.8964 1.2818 0.9836 1302141 TimTec1_003823 Clc1ccc(NC(=O)c2cc(Br)ccc2OCC(=O)NC3CC3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N18 compound treatment 0.358 0.17972 0.1563 0.627 0.40063 0.3426 0.412 0.20119 0.1774 0.3905 0.938 1645048 TimTec1_003824 CC(C)N1CC2(CN(CC(C1)(C2O)c3ccccc3)C(C)C)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N19 compound treatment 0.783 0.60472 0.5259 2.15 1.9236 1.0665 2.69 2.4792 1.2192 1.6233 0.9532 3085037 TimTec1_003825 COc1ccc(cc1)C(=O)/C=C\2/NCC3N(CCc4ccccc34)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N20 compound treatment -0.22 -0.39828 -0.3464 -0.261 -0.48737 -0.4168 0.09 -0.12081 -0.1065 -0.5021 -0.9091 1574760 TimTec1_003826 COc1ccc(cc1)C2CC(=Nc3ccccc3N2)c4cc5ccccc5oc4=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N21 compound treatment -0.145 -0.32328 -0.2812 0.481 0.25463 0.2178 0.473 0.26219 0.2312 0.0969 0.2284 3085038 TimTec1_003827 CC(=C)C(=O)Nc1ccc(O)cc1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N22 compound treatment 0.15 -0.028282 -0.0246 0.384 0.15763 0.1348 1.124 0.91319 0.76 0.5024 0.6506 1563548 TimTec1_003828 CC1=Nc2ccccc2Sc3c1c(=O)n(c4ccccc4)c5ccccc35 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N23 mock treatment 0.266 0.087718 0.0763 0.228 0.00163 0.0014 0.072 -0.13881 -0.1224 -0.0258 -0.1789 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 N24 mock treatment -0.175 -0.35328 -0.3073 0.105 -0.12137 -0.1038 -0.56 -0.77081 -0.6796 -0.6297 -0.8362 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O01 compound treatment -1.185 -1.3633 -1.1857 -0.862 -1.0884 -0.9308 -1.149 -1.3598 -1.1989 -1.9141 -0.9938 3085040 TimTec1_003829 CN/1CCS\C1=C/C=C/2\SC(=S)N(C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O02 compound treatment 0.319 0.14072 0.1224 1.32 1.0936 0.8114 0.98 0.76919 0.6782 0.9307 0.8742 1348649 TimTec1_003830 Oc1c(c2ccon2)c(=O)n(c3ccccc3)c4ccccc14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O03 compound treatment -0.43 -0.60828 -0.529 -0.609 -0.83537 -0.7144 -0.467 -0.67781 -0.5976 -1.0629 -0.9923 3085042 TimTec1_003831 CCc1nnc(NC(=O)c2nc[nH]n2)s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O04 compound treatment 2.648 2.4697 1.2112 1.677 1.4506 0.9389 2.462 2.2512 1.1763 1.9205 0.9941 1580872 TimTec1_003832 CCOC(=O)C1=NN(C(CC1=O)c2ccccc2)c3ccc(OC)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O05 compound treatment 1.053 0.87472 0.7419 1.231 1.0046 0.7738 3.471 3.2602 1.3362 1.6465 0.9612 3085044 TimTec1_003833 O=C(c1ccco1)c2cn(nc2C(=O)c3nc4ccccc4s3)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O06 compound treatment -0.244 -0.42228 -0.3673 -0.835 -1.0614 -0.9077 -0.667 -0.87781 -0.7739 -1.1829 -0.9478 3211600 TimTec1_003834 CCN1C(=O)C(=Cc2ccc(cc2OC)N3CCOCC3)C(=O)N(CC)C1=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O07 compound treatment -0.531 -0.70928 -0.6169 -0.909 -1.1354 -0.971 -0.355 -0.56581 -0.4989 -1.2048 -0.9608 1409512 TimTec1_003835 COCC1=NN(C(=O)C1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O08 compound treatment -0.027 -0.20528 -0.1785 -0.247 -0.47337 -0.4048 -0.267 -0.47781 -0.4213 -0.58 -0.9494 3211601 TimTec1_003836 CCCc1ccc(cc1)c2c(C)sc(N)c2C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O09 compound treatment -0.596 -0.77428 -0.6734 -0.043 -0.26937 -0.2304 -0.352 -0.56281 -0.4962 -0.8083 -0.9316 3085047 TimTec1_003837 CC(C)CSc1nc(C)c(C)c(C)c1C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O10 compound treatment 0.172 -0.0062825 -0.0055 1.775 1.5486 0.9686 1.706 1.4952 0.9875 1.1262 0.8142 1586721 TimTec1_003838 CCC1(CC)Cc2ccccc2C(=N1)CC(=O)N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O11 compound treatment 1.11 0.93172 0.7698 -0.14 -0.36637 -0.3133 1.322 1.1112 0.8492 0.7538 0.6344 1726435 TimTec1_003839 Cn1c(=O)n(C)c2c(O)c([nH]c2c1=O)c3ccc(Cl)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O12 compound treatment -0.872 -1.0503 -0.9134 -0.923 -1.1494 -0.983 -0.765 -0.97581 -0.8604 -1.5916 -0.9985 1470820 TimTec1_003840 CCC(=O)Nc1ccc2c(C)cc(C)nc2n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O13 compound treatment 2.196 2.0177 1.122 1.037 0.81063 0.6812 2.817 2.6062 1.2412 1.7577 0.973 1381475 TimTec1_003841 CCCCc1nc(OCC(=O)c2ccccc2)c(C#N)c3CC(C)(C)OCc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O14 compound treatment 1.134 0.95572 0.7811 1.202 0.97563 0.7609 1.54 1.3292 0.9325 1.4286 0.9957 1312823 TimTec1_003842 O=CNc1ncc(s1)c2nc3ccccc3[nH]2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O15 compound treatment 1.168 0.98972 0.7967 0.627 0.40063 0.3426 1.026 0.81519 0.7099 1.0677 0.9526 3211602 TimTec1_003843 FC(F)(F)c1n[nH]c(c1C2(CC3CC4CC(C3)C2)C4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O16 compound treatment 1.562 1.3837 0.9497 -0.47 -0.69637 -0.5956 0.765 0.55419 0.4886 0.4866 0.3979 3211603 TimTec1_003844 C/C(=N\N1C(=N)SC(CC1=O)C(=O)Nc2ccc(cc2)C(=O)O)/CCc3ccc4OCOc4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O17 compound treatment 1.222 1.0437 0.8206 1.556 1.3296 0.8994 3.375 3.1642 1.3238 1.7574 0.9771 3085116 TimTec1_003845 O=C(NC1=NC(=O)CS1)N2c3ccccc3Sc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O18 compound treatment 0.71 0.53172 0.4624 0.359 0.13263 0.1134 1.017 0.80619 0.7051 0.7395 0.8693 1326791 TimTec1_003846 COc1ccc(Cl)cc1NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O19 compound treatment -0.981 -1.1593 -1.0082 -1.205 -1.4314 -1.2241 -1.301 -1.5118 -1.3329 -2.0584 -0.9936 1539349 TimTec1_003847 Cc1cccc2c(cc(=O)[nH]c12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O20 compound treatment 0.907 0.72872 0.6338 0.948 0.72163 0.6172 0.421 0.21019 0.1853 0.8292 0.9175 3211604 TimTec1_003848 CC(C)(CO)NC(=O)CSc1ccc(cc1Cl)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O21 compound treatment 2.097 1.9187 1.0994 1.58 1.3536 0.9075 0.147 -0.063807 -0.0563 1.1262 0.7894 1701681 TimTec1_003849 Brc1ccc(NCc2c[nH]c3ccccc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O22 compound treatment 1.283 1.1047 0.8464 2.004 1.7776 1.031 1.837 1.6262 1.0268 1.6767 0.9961 3085119 TimTec1_003850 CN1Cc2cc(CN3C(=O)c4ccccc4C3=O)ccc2NC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O23 mock treatment -0.032 -0.21028 -0.1829 0.371 0.14463 0.1237 0.606 0.39519 0.3484 0.167 0.4048 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 O24 mock treatment 0.273 0.094718 0.0824 -0.497 -0.72337 -0.6186 0.175 -0.035807 -0.0316 -0.3278 -0.5246 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P01 compound treatment 0.382 0.20372 0.1772 2.0 1.7736 1.03 3.188 2.9772 1.2983 1.4466 0.8679 1431065 TimTec1_003851 COc1ccc(cc1)n2cnc3cc(NCc4ccccc4O)ccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P02 compound treatment -1.157 -1.3353 -1.1613 -0.893 -1.1194 -0.9573 -0.817 -1.0278 -0.9062 -1.7464 -0.9941 1424914 TimTec1_003852 N#CCOc1nc(nc(n1)N2CCCCC2)N3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P03 compound treatment 0.017 -0.16128 -0.1403 -0.27 -0.49637 -0.4245 2.138 1.9272 1.1055 0.3122 0.2618 1128232 TimTec1_003853 S=C(NCC1COc2ccccc2O1)NC3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P04 compound treatment 0.259 0.080718 0.0702 -0.121 -0.34737 -0.2971 0.517 0.30619 0.27 0.0249 0.061 3085122 TimTec1_003854 O=C(Nc1nnn[nH]1)C2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P05 compound treatment 1.98 1.8017 1.0708 1.252 1.0256 0.7829 1.721 1.5102 0.9922 1.6431 0.9919 3211605 TimTec1_003855 OC1(NC(=C(C#N)C(C1C(=O)c2cccs2)c3ccccc3Cl)SCC=C)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P06 compound treatment 2.763 2.5847 1.2308 2.766 2.5396 1.1883 2.031 1.8202 1.0792 2.0197 0.9985 1623934 TimTec1_003856 COC(=O)C1=C(C)NC2=C(C1c3cccs3)C(=O)CC(C2)c4cccs4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P07 compound treatment -0.087 -0.26528 -0.2307 -0.235 -0.46137 -0.3946 0.109 -0.10181 -0.0898 -0.4128 -0.8863 1244903 TimTec1_003857 Cc1ccc(cc1)N(CC(=O)c2ccccc2)CC(=O)c3ccc(Cl)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P08 compound treatment 1.79 1.6117 1.0199 2.662 2.4356 1.1703 0.962 0.75119 0.6623 1.6469 0.9758 3211823 TimTec1_003858 CC/N=C/1\S/C(=C/c2ccc(OCC(=O)O)c(Cl)c2)/C(=O)N1CC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P09 compound treatment -1.444 -1.6223 -1.4109 -1.306 -1.5324 -1.3105 -0.473 -0.68381 -0.6029 -1.9193 -0.9512 3085124 TimTec1_003859 O=C(CCn1c(=O)sc2ccccc12)n3c(=O)sc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P10 compound treatment -0.051 -0.22928 -0.1994 0.685 0.45863 0.3922 -0.124 -0.33481 -0.2952 -0.0591 -0.1115 1013674 TimTec1_003860 Clc1ccc(cc1)C(=O)N2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P11 compound treatment 0.248 0.069718 0.0606 0.098 -0.12837 -0.1098 0.456 0.24519 0.2162 0.0964 0.3859 1436854 TimTec1_003861 Cc1oc2CCCCc2c1C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P12 compound treatment 1.223 1.0447 0.8211 1.0 0.77363 0.6616 1.073 0.86219 0.7345 1.2801 0.9961 3211705 TimTec1_003862 CN(CC(=O)N1CCN(CC1)c2ccccc2)S(=O)(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P13 compound treatment 0.257 0.078718 0.0685 2.34 2.1136 1.1084 1.484 1.2732 0.9124 1.2062 0.8393 1144432 TimTec1_003863 CSc1ccc(cc1)S(=O)(=O)Nc2c(C)cc(OCC(=O)N3CCOCC3)cc2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P14 compound treatment 0.548 0.36972 0.3215 0.824 0.59763 0.5111 0.13 -0.080807 -0.0712 0.4396 0.723 3211706 TimTec1_003864 OC(=O)c1ccc2NC(C3C4CCC(C4)C3c2c1)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P15 compound treatment 0.94 0.76172 0.6625 0.722 0.49563 0.4239 0.928 0.71719 0.6323 0.9923 0.9833 1154434 TimTec1_003865 CN(C)S(=O)(=O)Nc1cccc(N)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P16 compound treatment 0.098 -0.080282 -0.0698 -0.581 -0.80737 -0.6905 -0.362 -0.57281 -0.505 -0.7305 -0.8511 3211707 TimTec1_003866 COc1ccc(OCCSc2nc3ccccc3o2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P17 compound treatment 0.362 0.18372 0.1598 0.463 0.23663 0.2024 0.963 0.75219 0.6632 0.592 0.832 1371642 TimTec1_003867 CC(Oc1ccccc1Br)C(=O)N2CCc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P18 compound treatment 0.322 0.14372 0.125 0.567 0.34063 0.2913 0.117 -0.093807 -0.0827 0.1926 0.5879 3085128 TimTec1_003868 C=CCN(C(=O)C1CCC=CC1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P19 compound treatment 0.733 0.55472 0.4824 0.225 -0.00137 -0.0012 0.45 0.23919 0.2109 0.3996 0.759 1394194 TimTec1_003869 COC(=O)c1c(NC(=O)C2CCCC2)sc3CCCCc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P20 compound treatment -1.661 -1.8393 -1.5996 -1.078 -1.3044 -1.1155 -1.742 -1.9528 -1.7218 -2.5617 -0.9847 3085130 TimTec1_003870 CCC(C)(C)c1ccc(OC2CSC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P21 compound treatment 0.438 0.25972 0.2259 0.471 0.24463 0.2092 0.396 0.18519 0.1633 0.3455 0.9913 3211708 TimTec1_003871 CCc1ccc2OCC(C(F)(F)F)S(=O)(=O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P22 compound treatment -0.186 -0.36428 -0.3168 -0.006 -0.23237 -0.1987 -0.171 -0.38181 -0.3366 -0.492 -0.9778 3085131 TimTec1_003872 Oc1ccc(cc1)C(Nc2cccnc2)Sc3ccc(Cl)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P23 mock treatment 0.259 0.080718 0.0702 0.263 0.03663 0.0313 0.242 0.031193 0.0275 0.0745 0.9124 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2073 P24 mock treatment 0.413 0.23472 0.2041 0.244 0.01763 0.0151 0.272 0.061193 0.054 0.1577 0.745 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A01 compound treatment 0.556 0.37772 0.3285 0.5 0.27363 0.234 1.181 0.97019 0.7872 0.7793 0.881 3085008 TimTec1_004225 CC(=C)CS(=O)(=O)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A02 compound treatment 0.188 0.0097175 0.0085 0.314 0.08763 0.0749 -0.183 -0.39381 -0.3472 -0.1523 -0.4287 1397478 TimTec1_004226 COc1ccc(NC(=O)C2C(=C2c3ccccc3)c4ccccc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A03 compound treatment 1.739 1.5607 1.0051 1.143 0.91663 0.7337 1.545 1.3342 0.9342 1.5433 0.9918 1295145 TimTec1_004227 CCOC(=O)C1(C(CC(=O)CC1c2ccccc2)c3ccccc3)C(=O)OCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A04 compound treatment 1.901 1.7227 1.0504 2.45 2.2236 1.1307 2.343 2.1322 1.1517 1.9242 0.9992 1717498 TimTec1_004228 CC(C)(C)C(=O)NCCc1c[nH]c2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A05 compound treatment 1.372 1.1937 0.8818 1.0 0.77363 0.6616 1.095 0.88419 0.7456 1.3216 0.993 3212224 TimTec1_004229 CC(C)(COC(=O)c1ccccc1)NC2=NS(=O)(=O)c3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A06 compound treatment -0.145 -0.32328 -0.2812 0.465 0.23863 0.2041 -0.069 -0.27981 -0.2467 -0.1869 -0.4387 1324852 TimTec1_004230 CC1CC(O)(Cc2ccc(C)cc2)C(C)CN1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A07 compound treatment 0.835 0.65672 0.5712 0.879 0.65263 0.5581 0.744 0.53319 0.4701 0.9234 0.9965 1528736 TimTec1_004231 COc1cccc(CC(C)C(=O)N)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A08 compound treatment -0.326 -0.50428 -0.4386 -0.265 -0.49137 -0.4202 -0.471 -0.68181 -0.6011 -0.8429 -0.9863 3212225 TimTec1_004232 COc1c(ccc2ccccc12)C(=O)NCCOc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A09 compound treatment -0.681 -0.85928 -0.7473 -0.603 -0.82937 -0.7093 -0.694 -0.90481 -0.7978 -1.3016 -0.9988 3212226 TimTec1_004233 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4CC(=O)CCC4(C)C3CCC21C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A10 compound treatment 1.554 1.3757 0.947 1.907 1.6806 1.0057 1.426 1.2152 0.8907 1.6416 0.9988 1391256 TimTec1_004234 O=C(COc1cccc(OCC(=O)Nc2ccccn2)c1)Nc3ccccn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A11 compound treatment -0.773 -0.95128 -0.8273 -0.897 -1.1234 -0.9607 -0.43 -0.64081 -0.565 -1.3585 -0.9787 3085079 TimTec1_004235 CN(CP(=O)(O)CN1CCCC1=O)C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A12 compound treatment 2.217 2.0387 1.1267 0.515 0.28863 0.2468 2.216 2.0052 1.1237 1.4418 0.8953 1155490 TimTec1_004236 OC(=O)CN(CC(=O)O)c1ccc(Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A13 compound treatment 1.526 1.3477 0.9375 1.106 0.87963 0.7159 2.901 2.6902 1.255 1.6792 0.9749 3085081 TimTec1_004237 O/N=C/C(=O)Nc1ccccc1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A14 compound treatment -0.417 -0.59528 -0.5177 -0.407 -0.63337 -0.5417 -0.77 -0.98081 -0.8648 -1.1109 -0.9709 1152383 TimTec1_004238 COc1ccc(NC(=O)C2C3C2C4CCC3C4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A15 compound treatment 1.914 1.7357 1.0538 2.216 1.9896 1.0815 2.47 2.2592 1.1778 1.9129 0.9988 1199333 TimTec1_004239 O=C(NCc1ccccc1)C2CC2(c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A16 compound treatment 0.971 0.79272 0.6894 0.924 0.69763 0.5966 0.741 0.53019 0.4675 1.0124 0.9881 3212227 TimTec1_004240 Cc1ccc(cc1)C(=O)CC(C(C#N)C#N)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A17 compound treatment 1.603 1.4247 0.9631 1.74 1.5136 0.9582 1.405 1.1942 0.8826 1.6188 0.9992 3085083 TimTec1_004241 O=c1[nH][nH]c(=O)c2c(/N=C/c3cccc4ccccc34)cccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A18 compound treatment -0.186 -0.36428 -0.3168 -0.859 -1.0854 -0.9282 -0.778 -0.98881 -0.8718 -1.2222 -0.9313 3212228 TimTec1_004242 COc1ccc(OC)c(NC(=O)C2C3CC/C=C/CC\C=C/CCC23)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A19 compound treatment 0.533 0.35472 0.3085 0.184 -0.04237 -0.0362 0.302 0.091193 0.0804 0.2036 0.6346 3085086 TimTec1_004243 Brc1ccccc1NC(=O)CSc2nc3ccccc3[nH]2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A20 compound treatment -0.227 -0.40528 -0.3525 -0.552 -0.77837 -0.6657 -0.657 -0.86781 -0.7651 -1.0296 -0.9589 3212229 TimTec1_004244 COc1ccc(cc1)N2C(=O)C(=CC2(OC)c3ccccc3)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A21 compound treatment -1.071 -1.2493 -1.0865 -0.88 -1.1064 -0.9462 -1.28 -1.4908 -1.3144 -1.9325 -0.9909 3085088 TimTec1_004245 CN(C)/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A22 compound treatment 1.293 1.1147 0.8505 1.357 1.1306 0.8263 0.982 0.77119 0.6799 1.3606 0.9954 3212230 TimTec1_004246 O=C(CSc1ccccn1)N2CCCc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A23 mock treatment 0.249 0.070718 0.0615 0.617 0.39063 0.3341 0.536 0.32519 0.2867 0.3939 0.8862 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 A24 mock treatment 0.436 0.25772 0.2241 0.446 0.21963 0.1878 0.396 0.18519 0.1633 0.3321 0.9916 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B01 compound treatment 1.785 1.6067 1.0185 1.966 1.7396 1.0213 1.871 1.6602 1.0364 1.776 1.0 1674437 TimTec1_004247 CCN1N=C(C)C=C(C)n2c1nc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B02 compound treatment 2.883 2.7047 1.2501 -0.516 -0.74237 -0.6349 -0.187 -0.39781 -0.3507 0.1527 0.1056 1696382 TimTec1_004248 Cc1ccc(NC(=O)C2C3CCCCC=CC23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B03 compound treatment 1.359 1.1807 0.8768 1.345 1.1186 0.8215 1.354 1.1432 0.8623 1.4784 0.9996 3212231 TimTec1_004249 CCC1SC(=NC1=O)Nc2ccc(C)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B04 compound treatment 1.489 1.3107 0.9247 1.144 0.91763 0.7342 1.842 1.6312 1.0282 1.5514 0.9909 1427335 TimTec1_004250 C=CCN(CC=C)S(=O)(=O)c1ncn[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B05 compound treatment -1.065 -1.2433 -1.0813 -0.155 -0.38137 -0.3262 -0.42 -0.63081 -0.5562 -1.1337 -0.9005 3085092 TimTec1_004251 Nc1cc(ccc1OCc2ccccc2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B06 compound treatment 0.978 0.79972 0.6955 2.642 2.4156 1.1667 1.747 1.5362 1.0002 1.6526 0.9797 3212232 TimTec1_004252 CN(C)c1c(C(=C(C#N)C#N)C#N)c2ccccc2n1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B07 compound treatment 0.229 0.050718 0.0441 0.54 0.31363 0.2682 0.193 -0.017807 -0.0157 0.1713 0.629 3085094 TimTec1_004253 OC(=O)c1ccc(CSc2ccccn2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B08 compound treatment 0.569 0.39072 0.3398 0.564 0.33763 0.2887 1.047 0.83619 0.721 0.7792 0.9191 1347619 TimTec1_004254 CCC1NC(=S)NC(=C1C(=O)c2ccccc2)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B09 compound treatment -0.039 -0.21728 -0.189 0.203 -0.02337 -0.02 0.296 0.085193 0.0751 -0.0773 -0.3782 3085159 TimTec1_004255 CCOc1ccc(cc1NC(=O)C)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B10 compound treatment -0.026 -0.20428 -0.1777 2.133 1.9066 1.0625 1.697 1.4862 0.9847 1.0794 0.7396 1518737 TimTec1_004256 CCC(=O)N1N=C2CC(C)(C)OCC2C1c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B11 compound treatment 2.477 2.2987 1.1799 3.437 3.2106 1.2857 2.259 2.0482 1.1334 2.0779 0.9986 1335526 TimTec1_004257 CCOC(=O)c1nnn(c1CN2CCSCC2)c3nonc3N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B12 compound treatment -0.931 -1.1093 -0.9648 -0.781 -1.0074 -0.8615 -1.182 -1.3928 -1.228 -1.7634 -0.9887 1291333 TimTec1_004258 CC1(C)NN(C(=S)N1)c2nc3ccccc3s2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B13 compound treatment 0.351 0.17272 0.1502 1.082 0.85563 0.7041 0.496 0.28519 0.2514 0.6384 0.8372 1385793 TimTec1_004259 Cc1nn(c(O)c1C2CC(=O)N(C2=O)c3ccccc3)c4cccc(Cl)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B14 compound treatment -0.175 -0.35328 -0.3073 -0.442 -0.66837 -0.5716 -0.579 -0.78981 -0.6964 -0.9095 -0.9554 1213104 TimTec1_004260 CC(CC(=O)C1C(C)C=CCC1(C)C)Nc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B15 compound treatment 2.388 2.2097 1.1625 2.879 2.6526 1.2068 2.833 2.6222 1.2438 2.086 0.9996 3212233 TimTec1_004261 CN/C(=N\C)/SC1CC(=O)N(C1=O)c2ccccc2F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B16 compound treatment 1.248 1.0697 0.8318 0.995 0.76863 0.6573 1.22 1.0092 0.8051 1.3246 0.995 1345990 TimTec1_004262 CCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc2nc3ccc(cc3s2)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B17 compound treatment 4.27 4.0917 1.4152 0.375 0.14863 0.1271 3.198 2.9872 1.2998 1.6409 0.8521 1326177 TimTec1_004263 COc1cccc2c(CCN)c[nH]c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B18 compound treatment -0.119 -0.29728 -0.2586 -0.041 -0.26737 -0.2287 -0.181 -0.39181 -0.3454 -0.4807 -0.9844 3085165 TimTec1_004264 CCC1=C(C)/C(=C\c2[nH]c(C)c(CC)c2C)/N=C1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B19 compound treatment 1.844 1.6657 1.035 2.196 1.9696 1.077 1.935 1.7242 1.054 1.8279 0.9999 3212234 TimTec1_004265 CCOc1cc(/C=C/2\OC(=O)c3c2cc(C)[nH]c3=S)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B20 compound treatment 0.485 0.30672 0.2668 0.727 0.50063 0.4281 0.268 0.057193 0.0504 0.4303 0.8488 1379087 TimTec1_004266 Cc1ccc(OCc2nn(CN3CCC4(CC3)OCCO4)c(=S)n2C)cc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B21 compound treatment 0.898 0.71972 0.6259 0.9 0.67363 0.5761 -0.624 -0.83481 -0.736 0.2691 0.2392 1413553 TimTec1_004267 CCC(Sc1nnc(C)c(=O)[nH]1)C(=O)Nc2ccccc2C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B22 compound treatment 1.311 1.1327 0.8578 0.699 0.47263 0.4042 1.226 1.0152 0.8078 1.195 0.9593 3212308 TimTec1_004268 COc1ccc(Br)cc1S(=O)(=O)NCCCN2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B23 mock treatment 0.297 0.11872 0.1033 -0.261 -0.48737 -0.4168 -0.065 -0.27581 -0.2432 -0.3214 -0.6514 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 B24 mock treatment 0.725 0.54672 0.4755 0.764 0.53763 0.4598 0.689 0.47819 0.4216 0.7834 0.9988 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C01 compound treatment -1.224 -1.4023 -1.2196 -0.703 -0.92937 -0.7948 -1.621 -1.8318 -1.6151 -2.0955 -0.9637 1539639 TimTec1_004269 COc1ccc(cc1)C(N)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C02 compound treatment 0.667 0.48872 0.425 0.338 0.11163 0.0955 0.407 0.19619 0.173 0.4004 0.8542 1192605 TimTec1_004270 O=C(NCCc1ccccc1)c2ccc(o2)C(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C03 compound treatment 0.78 0.60172 0.5233 1.033 0.80663 0.6791 1.201 0.99019 0.7965 1.1541 0.9862 3085169 TimTec1_004271 NC/1=C(C#N)C(=N)S\C1=C\c2ccc(Cl)c(Cl)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C04 compound treatment 1.034 0.85572 0.7323 1.101 0.87463 0.7135 1.035 0.82419 0.7147 1.2473 0.9999 3212309 TimTec1_004272 CCCCC(CC)CNC1=NS(=O)(=O)c2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C05 compound treatment -0.139 -0.31728 -0.2759 -0.222 -0.44837 -0.3835 -0.075 -0.28581 -0.252 -0.5262 -0.9828 1436367 TimTec1_004273 CSc1nc2nc(N)nc(N)c2s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C06 compound treatment -0.176 -0.35428 -0.3081 0.214 -0.01237 -0.0106 0.585 0.37419 0.3299 0.0065 0.0143 3212310 TimTec1_004274 COc1ccc(Cc2nnc(S)s2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C07 compound treatment 0.104 -0.074282 -0.0646 -0.65 -0.87637 -0.7495 -0.077 -0.28781 -0.2538 -0.6165 -0.7766 3085173 TimTec1_004275 OC(=O)CSC1=CC(=O)N(C1=O)c2cccc(Cl)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C08 compound treatment -0.238 -0.41628 -0.362 -0.495 -0.72137 -0.6169 -0.052 -0.26281 -0.2317 -0.699 -0.9296 1438726 TimTec1_004276 Cc1ccnc(c1)N2C(=O)OC(C)(C)C2(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C09 compound treatment 0.063 -0.11528 -0.1003 0.37 0.14363 0.1228 0.097 -0.11381 -0.1003 -0.0449 -0.2393 1517107 TimTec1_004277 CC(=O)N1CCN2C(=O)C1CCCC(=O)c3cc(ccc23)C4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C10 compound treatment 0.939 0.76072 0.6616 1.562 1.3356 0.9014 1.608 1.3972 0.9558 1.4542 0.9886 1430711 TimTec1_004278 COC(=O)c1cccc(NC(=O)COC(=O)c2cc3ccccc3o2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C11 compound treatment 3.471 3.2927 1.3312 5.701 5.4746 1.4822 4.141 3.9302 1.4108 2.4389 0.999 1141099 TimTec1_004279 OC(=O)CCS(=O)(=O)c1ccc2ccccc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C12 compound treatment -3.475 -3.6533 -3.1773 -3.41 -3.6364 -3.1099 -3.141 -3.3518 -2.9552 -5.3361 -0.9995 3085175 TimTec1_004280 Cc1cccc(c1)n2nn[nH]c2=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C13 compound treatment -1.752 -1.9303 -1.6788 -1.423 -1.6494 -1.4106 -2.024 -2.2348 -1.9704 -2.9213 -0.9909 3212311 TimTec1_004281 Brc1ccc(/C=C/2\C(=O)NN(C2=O)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C14 compound treatment 0.452 0.27372 0.2381 -0.007 -0.23337 -0.1996 0.545 0.33419 0.2947 0.1923 0.4492 1600116 TimTec1_004282 NS(=O)(=O)c1ncn(Cc2ccccc2)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C15 compound treatment 0.109 -0.069282 -0.0603 -0.632 -0.85837 -0.7341 -0.311 -0.52181 -0.4601 -0.7242 -0.834 1916017 TimTec1_004283 Nc1ccc(cc1)c2cnc(nc2)c3ccc(N)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C16 compound treatment 0.195 0.016718 0.0145 0.52 0.29363 0.2511 0.416 0.20519 0.1809 0.2578 0.8321 1129774 TimTec1_004284 CCOC(=O)c1oc2ccccc2c1NC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C17 compound treatment 0.205 0.026718 0.0232 1.065 0.83863 0.6955 0.99 0.77919 0.687 0.8116 0.83 1248984 TimTec1_004285 COc1ccc(NC(=O)c2ccc3ccccc3c2OC)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C18 compound treatment 0.363 0.18472 0.1607 0.899 0.67263 0.5752 0.99 0.77919 0.687 0.8215 0.9024 3085247 TimTec1_004286 CC(NC(=O)Nc1ccccc1Br)(C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C19 compound treatment 0.866 0.68772 0.5981 0.602 0.37563 0.3212 0.294 0.083193 0.0733 0.5731 0.8393 1510374 TimTec1_004287 COc1ccc(NC(=O)C2CCC(=O)N2C(=O)OCc3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C20 compound treatment -0.571 -0.74928 -0.6517 -0.76 -0.98637 -0.8436 -0.97 -1.1808 -1.0411 -1.4643 -0.9828 3085249 TimTec1_004288 CC1(C)Cc2ccccc2C(=N1)N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C21 compound treatment 0.357 0.17872 0.1554 0.0 -0.22637 -0.1936 0.247 0.036193 0.0319 -0.0036 -0.0144 1404871 TimTec1_004289 O=C(N1CCSC1c2ccccc2)c3cc4ccccc4oc3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C22 compound treatment 0.401 0.22272 0.1937 1.059 0.83263 0.6925 0.769 0.55819 0.4921 0.7958 0.9133 1143185 TimTec1_004290 CC(C)(C)C(=O)N1CCCC1C(=O)Nc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C23 mock treatment 0.483 0.30472 0.265 0.517 0.29063 0.2486 -0.033 -0.24381 -0.215 0.1724 0.4084 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 C24 mock treatment -0.014 -0.19228 -0.1672 0.24 0.01363 0.0117 0.01 -0.20081 -0.177 -0.192 -0.7876 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D01 compound treatment 0.778 0.59972 0.5216 1.901 1.6746 1.0041 1.96 1.7492 1.0607 1.4932 0.9628 3212312 TimTec1_004291 CCC(SC1=NC(=O)C(C(=O)N1)c2ccccc2)C(=O)Nc3sc4CCCCc4c3C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D02 compound treatment 0.755 0.57672 0.5016 0.728 0.50163 0.429 0.618 0.40719 0.359 0.7445 0.991 1681507 TimTec1_004292 S=C(SCc1ccc(CSC(=S)N2CCOCC2)cc1)N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D03 compound treatment 0.545 0.36672 0.3189 0.789 0.56263 0.4812 0.315 0.10419 0.0919 0.515 0.881 1369855 TimTec1_004293 CCC(=O)N1CCC(CC1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D04 compound treatment -0.281 -0.45928 -0.3994 -0.566 -0.79237 -0.6777 0.129 -0.081807 -0.0721 -0.6635 -0.84 1327254 TimTec1_004294 O=C1C(C(=O)c2ccccc12)C3=Nc4ccccc4NC(C3)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D05 compound treatment 0.829 0.65072 0.5659 0.182 -0.04437 -0.0379 0.291 0.080193 0.0707 0.3457 0.6047 1670837 TimTec1_004295 OC(C#CCN1CCCC1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D06 compound treatment -0.781 -0.95928 -0.8343 -2.168 -2.3944 -2.0477 -1.743 -1.9538 -1.7226 -2.6585 -0.9485 3085254 TimTec1_004296 Nc1ccc2nc(SCC(=O)c3ccc(F)cc3)sc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D07 compound treatment -0.224 -0.40228 -0.3499 0.6 0.37363 0.3195 -0.14 -0.35081 -0.3093 -0.1961 -0.3465 1149209 TimTec1_004297 Cn1ccnc1SCC(=O)Nc2ccccc2Oc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D08 compound treatment 1.099 0.92072 0.7645 1.474 1.2476 0.8706 1.048 0.83719 0.7215 1.3606 0.9968 1583796 TimTec1_004298 OC(=O)c1ccc(cc1)c2cnc3ccccc3n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D09 compound treatment 3.661 3.4827 1.3535 2.653 2.4266 1.1687 4.921 4.7102 1.4787 2.3099 0.9955 1479857 TimTec1_004299 Nc1ccc(OCC(=O)N2CCOCC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D10 compound treatment -0.819 -0.99728 -0.8673 0.0 -0.22637 -0.1936 -0.511 -0.72181 -0.6364 -0.98 -0.8965 1457410 TimTec1_004300 C(Nc1ccc2oc(nc2c1)c3ccccc3)c4cccnc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D11 compound treatment 0.115 -0.063282 -0.055 -0.1 -0.32637 -0.2791 0.073 -0.13781 -0.1215 -0.2631 -0.8504 3085258 TimTec1_004301 CC(=O)OC1(CN2CCC1CC2)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D12 compound treatment -0.206 -0.38428 -0.3342 -0.648 -0.87437 -0.7478 -0.035 -0.24581 -0.2167 -0.7498 -0.885 1325596 TimTec1_004302 CC(=O)N1C(O)C(O)N(C(=O)C)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D13 compound treatment 0.339 0.16072 0.1398 0.251 0.02463 0.0211 0.568 0.35719 0.3149 0.2747 0.7957 3085259 TimTec1_004303 CNC(=N)NC(=O)Nc1c(C)cccc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D14 compound treatment 0.079 -0.099282 -0.0863 0.323 0.09663 0.0826 0.267 0.056193 0.0495 0.0265 0.2045 1635468 TimTec1_004304 COc1ccc2n(c(C)c(C(=O)N3CCN(C)CC3)c2c1)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D15 compound treatment 1.91 1.7317 1.0528 2.007 1.7806 1.0318 2.182 1.9712 1.1159 1.8478 0.9994 1665310 TimTec1_004305 CC1(C)CC(=O)CC(=C1)NCC2CCCO2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D16 compound treatment -0.131 -0.30928 -0.269 -0.468 -0.69437 -0.5938 -0.233 -0.44381 -0.3913 -0.7241 -0.9523 1262068 TimTec1_004306 Cc1cc(=O)oc2c3c(OC(=O)c4ccccc4)coc3c(NC(=O)c5ccccc5)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D17 compound treatment 0.636 0.45772 0.3981 0.173 -0.05337 -0.0456 0.093 -0.11781 -0.1039 0.1435 0.3467 1639736 TimTec1_004307 CC(C)OC(=O)C1C(C2CC1C=C2)C(=O)NCC=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D18 compound treatment 0.055 -0.12328 -0.1072 0.184 -0.04237 -0.0362 0.36 0.14919 0.1315 -0.0069 -0.0396 3212313 TimTec1_004308 O=C(CSc1nnc[nH]1)C2CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D19 compound treatment 1.324 1.1457 0.863 0.721 0.49463 0.423 1.041 0.83019 0.7179 1.1569 0.9644 1018938 TimTec1_004309 O=C(N1CCN(CC1)C(=O)c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D20 compound treatment 1.121 0.94272 0.775 1.351 1.1246 0.8239 1.38 1.1692 0.8727 1.427 0.9988 1028190 TimTec1_004310 COc1ccc(CC(O)CN2CCOCC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D21 compound treatment 0.838 0.65972 0.5738 0.006 -0.22037 -0.1885 0.544 0.33319 0.2938 0.3921 0.5838 1610412 TimTec1_004311 CC(C)(C)OC(=O)N1CC(O)CC1C(=O)N2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D22 compound treatment 0.914 0.73572 0.6399 0.909 0.68263 0.5838 0.917 0.70619 0.6226 1.066 0.9993 1636298 TimTec1_004312 Cn1ccnc1SCC(=O)N2c3ccccc3CCc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D23 mock treatment 0.231 0.052718 0.0458 0.319 0.09263 0.0792 0.421 0.21019 0.1853 0.1792 0.867 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 D24 mock treatment 0.582 0.40372 0.3511 -0.468 -0.69437 -0.5938 0.454 0.24319 0.2144 -0.0163 -0.0226 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E01 compound treatment 0.752 0.57372 0.499 1.096 0.86963 0.711 2.197 1.9862 1.1194 1.3449 0.9492 3212314 TimTec1_004313 CC(=O)NCC(c1ccccc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E02 compound treatment 0.567 0.38872 0.3381 0.288 0.06163 0.0527 1.018 0.80719 0.7056 0.633 0.8072 1202468 TimTec1_004314 O=C(NCN1CCN(Cc2ccccc2)CC1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E03 compound treatment 1.607 1.4287 0.9644 2.113 1.8866 1.0578 1.912 1.7012 1.0478 1.7725 0.9992 3085337 TimTec1_004315 COc1ccc(/N=C/c2ccc(Sc3ccccn3)o2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E04 compound treatment 1.563 1.3847 0.95 1.773 1.5466 0.968 1.564 1.3532 0.9408 1.6506 0.9999 1420647 TimTec1_004316 O=C(COC(=O)c1ccco1)N2c3ccccc3Sc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E05 compound treatment 2.013 1.8347 1.0791 2.298 2.0716 1.0995 1.252 1.0412 0.8194 1.7309 0.992 1547103 TimTec1_004317 CC(N1C(=O)CCC1=O)C(=O)Oc2ccc3c(C)cc(=O)oc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E06 compound treatment 0.007 -0.17128 -0.149 1.087 0.86063 0.7066 1.349 1.1382 0.8603 0.8186 0.7288 1714581 TimTec1_004318 Cc1ccc(CCP(=O)(O)CN2CCCCC2)cn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E07 compound treatment -0.673 -0.85128 -0.7404 -0.347 -0.57337 -0.4904 -0.153 -0.36381 -0.3208 -0.8958 -0.9487 3085340 TimTec1_004319 Cc1ccc(NC(=O)CC2CCC2)cc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E08 compound treatment 0.1 -0.078282 -0.0681 0.101 -0.12537 -0.1072 -0.337 -0.54781 -0.483 -0.3801 -0.761 3212315 TimTec1_004320 Cc1cc(C)nc(n1)N2C(=C)C(C)(C)OC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E09 compound treatment -0.481 -0.65928 -0.5734 -0.581 -0.80737 -0.6905 -0.699 -0.90981 -0.8022 -1.1928 -0.9909 3085343 TimTec1_004321 Cc1sc(/N=C/c2ccc(Cl)c(Cl)c2)c(C#N)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E10 compound treatment -0.019 -0.19728 -0.1716 -0.274 -0.50037 -0.4279 -0.045 -0.25581 -0.2255 -0.4763 -0.9281 1671390 TimTec1_004322 Ic1ccc(Nc2nc3nonc3n4nnnc24)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E11 compound treatment -0.262 -0.44028 -0.3829 -0.5 -0.72637 -0.6212 -0.347 -0.55781 -0.4918 -0.8637 -0.9815 1687107 TimTec1_004323 CN1CCC(O)(CC1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E12 compound treatment 0.028 -0.15028 -0.1307 -0.349 -0.57537 -0.4921 -0.509 -0.71981 -0.6346 -0.726 -0.8923 1215551 TimTec1_004324 COC(=O)C1=C(N)N(C2=C(C1c3ccc(OC)cc3)C(=O)CCC2)c4ccc(cc4)S(=O)(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E13 compound treatment 0.886 0.70772 0.6155 1.252 1.0256 0.7829 1.771 1.5602 1.0074 1.389 0.9805 1516816 TimTec1_004325 Clc1cccc(OCCN2CCN(CC2)c3ccccc3)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E14 compound treatment 0.373 0.19472 0.1693 0.069 -0.15737 -0.1346 0.898 0.68719 0.6059 0.3699 0.5749 3212316 TimTec1_004326 O=C(CCCc1ccccc1)NC2CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E15 compound treatment 2.679 2.5007 1.2166 2.674 2.4476 1.1724 2.262 2.0512 1.1341 2.0341 0.9996 1919871 TimTec1_004327 CCS(=O)(=O)C(=C1Nc2ccccc2N1)S(=O)(=O)CC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E16 compound treatment 2.029 1.8507 1.083 2.433 2.2066 1.1273 2.449 2.2382 1.1736 1.9538 0.9995 1212477 TimTec1_004328 CCOC(=O)C1=C(C)OC(=C(C#N)C21C(=O)Nc3ccc(C)cc32)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E17 compound treatment -0.302 -0.48028 -0.4177 -0.236 -0.46237 -0.3954 -0.362 -0.57281 -0.505 -0.761 -0.9943 3212317 TimTec1_004329 Nc1ccnc(c1C(=O)c2ccccc2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E18 compound treatment 0.056 -0.12228 -0.1064 0.378 0.15163 0.1297 0.913 0.70219 0.6191 0.3709 0.5783 1147665 TimTec1_004330 Fc1ccccc1C(=O)Nc2ccc3nc(SCC(=O)NC4CC4)sc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E19 compound treatment -0.362 -0.54028 -0.4699 -0.128 -0.35437 -0.3031 0.629 0.41819 0.3687 -0.2334 -0.3485 1323101 TimTec1_004331 COC(=O)c1c(CC=C(C)C)c(C)nc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E20 compound treatment -0.514 -0.69228 -0.6021 -0.426 -0.65237 -0.5579 -0.215 -0.42581 -0.3754 -0.8865 -0.9821 3212392 TimTec1_004332 CC1CN=C(S1)N(Cc2ccccc2Cl)C(=O)Nc3cccc(Cl)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E21 compound treatment -0.431 -0.60928 -0.5299 -1.506 -1.7324 -1.4816 -0.719 -0.92981 -0.8198 -1.6346 -0.9213 3085349 TimTec1_004333 S=c1[nH]nc(Cc2ccccc2)[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E22 compound treatment 0.887 0.70872 0.6164 1.072 0.84563 0.6991 0.817 0.60619 0.5345 1.0681 0.9941 1488335 TimTec1_004334 O=C(CSc1ncnc2[nH]cnc12)c3ccc4ccccc4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E23 mock treatment 0.552 0.37372 0.325 0.682 0.45563 0.3897 0.673 0.46219 0.4075 0.6479 0.9955 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 E24 mock treatment 0.205 0.026718 0.0232 0.4 0.17363 0.1485 0.452 0.24119 0.2127 0.2219 0.8522 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F01 compound treatment 1.533 1.3547 0.9399 1.473 1.2466 0.8702 1.498 1.2872 0.9175 1.5748 0.9995 3085351 TimTec1_004335 Cc1ccnc(NC(=O)c2cccs2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F02 compound treatment 0.027 -0.15128 -0.1316 0.08 -0.14637 -0.1252 -0.011 -0.22181 -0.1956 -0.2611 -0.9785 3085353 TimTec1_004336 CSc1ncc(F)c(n1)N(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F03 compound treatment 2.08 1.9017 1.0953 3.227 3.0006 1.2582 3.765 3.5542 1.3712 2.1505 0.9959 3212393 TimTec1_004337 CCC(Sc1ccccn1)C(=O)Nc2cccc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F04 compound treatment -1.062 -1.2403 -1.0787 -1.199 -1.4254 -1.219 -1.156 -1.3668 -1.2051 -2.0223 -0.9985 3084406 TimTec1_004338 Nc1ccc(OCCOc2ccc(N)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F05 compound treatment 1.565 1.3867 0.9507 1.836 1.6096 0.9861 0.893 0.68219 0.6015 1.4655 0.9796 1262298 TimTec1_004339 Fc1ccc(CNC(=O)C2CN(C(=O)C2)c3ccc(F)cc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F06 compound treatment 0.057 -0.12128 -0.1055 0.364 0.13763 0.1177 0.21 -8.0702E-4 -7.0E-4 0.0066 0.0421 3212394 TimTec1_004340 CN(CC(COc1ccccc1)OC(=O)c2ccc(Cl)cc2)C3=NS(=O)(=O)c4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F07 compound treatment -2.131 -2.3093 -2.0084 -2.068 -2.2944 -1.9622 -2.106 -2.3168 -2.0427 -3.4718 -0.9999 1118159 TimTec1_004341 Cc1ccc(OCCN)c(Br)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F08 compound treatment 0.639 0.46072 0.4007 0.537 0.31063 0.2657 0.967 0.75619 0.6667 0.7696 0.9363 1694465 TimTec1_004342 COc1ccc(cc1)c2nn(CO)c(=S)n2c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F09 compound treatment 2.061 1.8827 1.0908 1.643 1.4166 0.9281 2.0 1.7892 1.0712 1.7841 0.9975 3084411 TimTec1_004343 O=S1(=O)N=C(N2CCNCC2)c3ccccc31 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F10 compound treatment 1.305 1.1267 0.8554 1.287 1.0606 0.7978 1.152 0.94119 0.7736 1.4011 0.9991 1406499 TimTec1_004344 Cc1cc(C)c(COC(=O)c2nonc2N)c(C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F11 compound treatment 1.496 1.3177 0.9272 1.863 1.6366 0.9937 1.731 1.5202 0.9953 1.6836 0.9995 1497656 TimTec1_004345 CC1(C)CC(=O)C(C(O)c2ccccc2)C(C)(C)N1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F12 compound treatment -0.107 -0.28528 -0.2481 -0.186 -0.41237 -0.3527 -0.416 -0.62681 -0.5526 -0.6659 -0.95 3084413 TimTec1_004346 O=C(CSc1nnc(o1)c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F13 compound treatment 1.108 0.92972 0.7688 1.333 1.1066 0.8167 1.016 0.80519 0.7045 1.3221 0.9982 1560213 TimTec1_004347 Clc1cccc(NC(=O)NC2CCN(C2)C3CCCCC3)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F14 compound treatment -0.435 -0.61328 -0.5334 -0.058 -0.28437 -0.2432 -0.144 -0.35481 -0.3128 -0.629 -0.9466 3084415 TimTec1_004348 Cc1cn(C(=O)c2ccc(Cl)cc2Cl)c(C)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F15 compound treatment 3.067 2.8887 1.2777 3.82 3.5936 1.3303 4.337 4.1262 1.4295 2.3311 0.9989 1406332 TimTec1_004349 O=C(CSc1nc2ccc(NC(=O)C3CCCCC3)cc2s1)NCC4CCCO4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F16 compound treatment 2.622 2.4437 1.2066 2.494 2.2676 1.1393 3.11 2.8992 1.2871 2.0975 0.9988 3212395 TimTec1_004350 O=C1C2C(C3=C(CCCC3=O)N=C2c4ccccc14)c5cccs5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F17 compound treatment -0.195 -0.37328 -0.3246 0.202 -0.02437 -0.0208 0.178 -0.032807 -0.0289 -0.2162 -0.6619 1570773 TimTec1_004351 CC(C)(C)Nc1nc(NC(C)(C)C)nc(n1)N2CCNCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F18 compound treatment 0.249 0.070718 0.0615 2.286 2.0596 1.0969 1.457 1.2462 0.9024 1.1898 0.8369 1621338 TimTec1_004352 O=C(CSc1nc2ccccc2[nH]1)C3CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F19 compound treatment -0.618 -0.79628 -0.6925 -0.645 -0.87137 -0.7452 -0.365 -0.57581 -0.5077 -1.1232 -0.9879 1630047 TimTec1_004353 O=S1(=O)CCC(C1)N2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F20 compound treatment -0.665 -0.84328 -0.7334 -0.248 -0.47437 -0.4057 -0.603 -0.81381 -0.7175 -1.0719 -0.9715 1536902 TimTec1_004354 Cc1ccc(cc1)C(=O)C2C(=O)OC(=CC2=O)c3ccc(C)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F21 compound treatment 0.931 0.75272 0.6546 0.838 0.61163 0.5231 1.095 0.88419 0.7456 1.1105 0.99 1248516 TimTec1_004355 Nc1nnc(SCC(=O)N2CCCCC2)s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F22 compound treatment 0.919 0.74072 0.6442 1.021 0.79463 0.6728 0.9 0.68919 0.6076 1.1112 0.9991 3084420 TimTec1_004356 O=c1/c(=C\c2ccncc2)/sc3nc4ccccc4n13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F23 mock treatment -0.277 -0.45528 -0.396 0.202 -0.02437 -0.0208 -0.088 -0.29881 -0.2635 -0.3927 -0.825 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 F24 mock treatment 0.866 0.68772 0.5981 0.389 0.16263 0.1391 0.699 0.48819 0.4304 0.6741 0.899 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G01 compound treatment -1.014 -1.1923 -1.0369 -0.524 -0.75037 -0.6417 -1.036 -1.2468 -1.0993 -1.6039 -0.9769 1052156 TimTec1_004357 O=S(=O)(Nc1ccccn1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G02 compound treatment 1.295 1.1167 0.8513 2.326 2.0996 1.1054 2.212 2.0012 1.1228 1.778 0.9928 1455699 TimTec1_004358 CC1(C)CC(CC(C)(C)N1)NC(=O)c2ccc(o2)C(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G03 compound treatment -1.288 -1.4663 -1.2752 -1.627 -1.8534 -1.585 -1.667 -1.8778 -1.6556 -2.6073 -0.994 3084422 TimTec1_004359 CCc1ccc2oc(nc2c1)c3cc(/N=C\c4ccccc4O)ccc3O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G04 compound treatment 0.605 0.42672 0.3711 0.016 -0.21037 -0.1799 0.686 0.47519 0.419 0.3523 0.5992 3212396 TimTec1_004360 CSc1nsc(SC)c1NC(=O)Nc2ccccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G05 compound treatment 0.426 0.24772 0.2154 0.904 0.67763 0.5795 1.022 0.81119 0.7077 0.8676 0.9232 3084424 TimTec1_004361 O=C(CCCCN1CCCCC1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G06 compound treatment 0.141 -0.037282 -0.0324 1.071 0.84463 0.6986 0.333 0.12219 0.1077 0.4468 0.6315 3212397 TimTec1_004362 FC(F)(F)C(NC(=O)c1ccccc1)(N2CCOCC2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G07 compound treatment 0.598 0.41972 0.365 0.252 0.02563 0.0219 0.314 0.10319 0.091 0.2759 0.7322 1644204 TimTec1_004363 CC(C)Nc1nc(Cl)nc(NC(C)(C)CO)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G08 compound treatment 1.201 1.0227 0.8115 1.079 0.85263 0.7026 0.908 0.69719 0.6147 1.229 0.9936 1320611 TimTec1_004364 O=C(Nc1ccccn1)c2cccc(c2)N3C(=O)CCC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G09 compound treatment 1.531 1.3527 0.9392 0.561 0.33463 0.2862 0.576 0.36519 0.322 0.8934 0.8646 1019380 TimTec1_004365 C(N1CCCCC1)c2c[nH]c3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G10 compound treatment -0.036 -0.21428 -0.1864 0.078 -0.14837 -0.1269 1.257 1.0462 0.8215 0.2935 0.3445 1557179 TimTec1_004366 OC(=O)CCn1c2ccccc2c3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G11 compound treatment -0.033 -0.21128 -0.1838 0.013 -0.21337 -0.1825 -0.263 -0.47381 -0.4177 -0.4526 -0.9209 1693338 TimTec1_004367 COc1ccc(cc1)c2ncccc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G12 compound treatment -0.228 -0.40628 -0.3533 0.035 -0.19137 -0.1637 -0.089 -0.29981 -0.2643 -0.4511 -0.9585 1612647 TimTec1_004368 NNC(=O)c1ccc(OCC(O)CO)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G13 compound treatment -1.185 -1.3633 -1.1857 -1.156 -1.3824 -1.1822 -1.288 -1.4988 -1.3215 -2.1301 -0.9986 1723169 TimTec1_004369 CCN(CC)c1ccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G14 compound treatment -0.408 -0.58628 -0.5099 -0.701 -0.92737 -0.7931 -0.56 -0.77081 -0.6796 -1.1447 -0.9848 3084439 TimTec1_004370 N/C(=N\O)/c1cccc(n1)\C(=N\O)\N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G15 compound treatment 0.698 0.51972 0.452 0.854 0.62763 0.5368 0.985 0.77419 0.6826 0.965 0.9857 3212398 TimTec1_004371 Cn1c2N(CC(=O)c2c(=O)n(C)c1=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G16 compound treatment 0.083 -0.095282 -0.0829 0.21 -0.01637 -0.014 0.157 -0.053807 -0.0474 -0.0833 -0.8633 3084441 TimTec1_004372 C(Sc1nnc(SCc2ccccn2)s1)c3ccccn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G17 compound treatment 0.058 -0.12028 -0.1046 0.094 -0.13237 -0.1132 1.039 0.82819 0.7168 0.2881 0.3929 3212399 TimTec1_004373 Fc1ccc(cc1)c2cc(nc(SCC(=O)Oc3ccccc3)c2C#N)c4ccco4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G18 compound treatment 0.84 0.66172 0.5755 1.531 1.3046 0.8908 1.423 1.2122 0.8895 1.3601 0.9826 1717375 TimTec1_004374 O=C(CCSc1nccn1Cc2ccccc2)NC3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G19 compound treatment 0.162 -0.016282 -0.0142 0.329 0.10263 0.0878 0.425 0.21419 0.1889 0.1515 0.726 3084443 TimTec1_004375 Cc1cc(C)nc(SCC(=O)c2c(N)no[n+]2[O-])n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G20 compound treatment 0.029 -0.14928 -0.1298 -0.211 -0.43737 -0.374 0.305 0.094193 0.083 -0.243 -0.6006 3212400 TimTec1_004376 CC1CN=C(S1)N(C(=O)Nc2ccc(Cl)cc2)c3cccc(C)n3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G21 compound treatment 0.606 0.42772 0.372 0.32 0.09363 0.0801 -0.15 -0.36081 -0.3181 0.0773 0.1559 3084445 TimTec1_004377 CC(C)C(=O)NC1=NC2C(N=CN2C3CC(O)C(CO)O3)C(=N1)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G22 compound treatment 1.326 1.1477 0.8638 1.871 1.6446 0.9959 2.0 1.7892 1.0712 1.6921 0.9962 3212401 TimTec1_004378 O=C1CN(C=NN1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G23 mock treatment 0.244 0.065718 0.0572 0.394 0.16763 0.1434 0.201 -0.009807 -0.0086 0.1108 0.7166 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 G24 mock treatment 0.465 0.28672 0.2494 0.379 0.15263 0.1305 -0.451 -0.66181 -0.5835 -0.1176 -0.1815 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H01 compound treatment 0.799 0.62072 0.5398 1.17 0.94363 0.7463 1.264 1.0532 0.8246 1.2186 0.9857 1333222 TimTec1_004379 COc1ccccc1NCn2c(=O)sc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H02 compound treatment -0.22 -0.39828 -0.3464 0.345 0.11863 0.1015 -0.09 -0.30081 -0.2652 -0.2945 -0.6576 1378323 TimTec1_004380 CSc1ncc(F)c(n1)N(CCO)CCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H03 compound treatment 1.694 1.5157 0.9917 2.216 1.9896 1.0815 1.433 1.2222 0.8933 1.7127 0.997 1426454 TimTec1_004381 O=C(CNC(=O)C(c1ccccc1)c2ccccc2)NC3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H04 compound treatment -0.25 -0.42828 -0.3725 -0.579 -0.80537 -0.6888 -0.437 -0.64781 -0.5712 -0.9425 -0.9724 3084448 TimTec1_004382 Cc1ccc(cc1)P(=O)(C)c2ccc(C)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H05 compound treatment 0.49 0.31172 0.2711 0.291 0.06463 0.0553 0.578 0.36719 0.3237 0.3753 0.8814 1325975 TimTec1_004383 O=c1n(CCc2ccccn2)nc(c3ccccc3)c4ccccc14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H06 compound treatment 0.079 -0.099282 -0.0863 0.132 -0.09437 -0.0807 0.364 0.15319 0.1351 -0.0185 -0.1029 1363120 TimTec1_004384 OC(COc1ccccc1)CS(=O)(=O)c2ccccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H07 compound treatment 1.479 1.3007 0.9212 1.033 0.80663 0.6791 1.098 0.88719 0.7471 1.3553 0.9916 1512838 TimTec1_004385 CSCCC1NC(=S)N(Cc2ccccc2)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H08 compound treatment 0.816 0.63772 0.5546 0.656 0.42963 0.3674 0.86 0.64919 0.5724 0.8628 0.9831 1461248 TimTec1_004386 Fc1ccc(cc1)C(=O)Nc2ccc3C(=O)OCc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H09 compound treatment 0.224 0.045718 0.0398 0.454 0.22763 0.1947 0.198 -0.012807 -0.0113 0.1288 0.6474 1264638 TimTec1_004387 Oc1ccc2occ(C(=O)c3cccs3)c2c1CN4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H10 compound treatment 0.143 -0.035282 -0.0307 0.919 0.69263 0.5924 0.418 0.20719 0.1827 0.4297 0.6924 1248397 TimTec1_004388 CCSc1nc2ccccc2n1CC(=O)N3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H11 compound treatment 0.556 0.37772 0.3285 0.152 -0.07437 -0.0636 0.82 0.60919 0.5371 0.463 0.7317 3084452 TimTec1_004389 O=C(OC[C@@H]1CCCN2CCCCC12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H12 compound treatment -0.35 -0.52828 -0.4595 -0.774 -1.0004 -0.8555 -0.228 -0.43881 -0.3869 -0.9826 -0.94 3212402 TimTec1_004390 CCOC(=O)c1[nH]c(COC(=O)C)cc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H13 compound treatment -0.118 -0.29628 -0.2577 0.161 -0.06537 -0.0559 0.402 0.19119 0.1686 -0.0837 -0.2675 1294077 TimTec1_004391 COc1ccc(cc1)C(=O)c2coc3ccc(OC)cc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H14 compound treatment 1.811 1.6327 1.0258 1.195 0.96863 0.7577 0.66 0.44919 0.396 1.2584 0.9423 1370478 TimTec1_004392 Fc1cc2c(=O)cc[nH]c2cc1N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H15 compound treatment 2.348 2.1697 1.1544 3.091 2.8646 1.239 2.578 2.3672 1.1987 2.074 0.9996 1351428 TimTec1_004393 Cc1ccc(cc1)S(=O)(=O)N2CC(=O)N(O)C2c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H16 compound treatment -0.262 -0.44028 -0.3829 -0.492 -0.71837 -0.6144 -0.427 -0.63781 -0.5623 -0.9005 -0.9823 3084456 TimTec1_004394 FC(F)(F)c1ccc2sc(S)nc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H17 compound treatment 0.247 0.068718 0.0598 0.425 0.19863 0.1699 0.186 -0.024807 -0.0219 0.12 0.6613 1715297 TimTec1_004395 N#CC(CCN1CCNCC1)(c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H18 compound treatment -0.034 -0.21228 -0.1846 0.197 -0.02937 -0.0251 0.376 0.16519 0.1456 -0.037 -0.1565 1355787 TimTec1_004396 OCCN(CCO)C(=O)CCc1[nH]c2ccccc2c1Sc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H19 compound treatment 1.447 1.2687 0.9097 1.066 0.83963 0.696 1.263 1.0522 0.8242 1.4029 0.9942 3212474 TimTec1_004397 Clc1ccc(NC(=O)CSC2=NC(=O)C(C(=O)N2)c3ccccc3)nc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H20 compound treatment 0.853 0.67472 0.5868 0.612 0.38563 0.3298 0.75 0.53919 0.4754 0.8037 0.9752 3084461 TimTec1_004398 CC1CNc2ccccc2N=C1N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H21 compound treatment 1.691 1.5127 0.9907 0.32 0.09363 0.0801 0.822 0.61119 0.5389 0.9294 0.822 3212475 TimTec1_004399 S=c1[nH]cnc2n(CN3CCCCC3)cnc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H22 compound treatment 2.781 2.6027 1.2337 1.447 1.2206 0.8607 2.396 2.1852 1.1628 1.8806 0.9891 1451020 TimTec1_004400 OC1=C(C(=O)c2ccccc2)C3(O)N(C1=O)c4ccccc4OC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H23 mock treatment 0.677 0.49872 0.4337 0.572 0.34563 0.2956 0.649 0.43819 0.3863 0.6441 0.9883 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 H24 mock treatment 0.542 0.36372 0.3163 -0.638 -0.86437 -0.7392 0.602 0.39119 0.3449 -0.045 -0.0515 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I01 compound treatment -0.792 -0.97028 -0.8439 -1.274 -1.5004 -1.2831 -0.748 -0.95881 -0.8454 -1.7161 -0.9789 3084463 TimTec1_004401 C/C(=N\N)/c1nnn(c1C)c2nonc2N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I02 compound treatment 1.14 0.96172 0.7839 0.987 0.76063 0.6505 1.161 0.95019 0.7778 1.2772 0.9965 1525911 TimTec1_004402 OP(=O)(CCc1ccccn1)CN2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I03 compound treatment 0.619 0.44072 0.3833 1.561 1.3346 0.9011 0.758 0.54719 0.4825 1.0201 0.9345 1170438 TimTec1_004403 CCN(CC)S(=O)(=O)c1ccc(cc1)c2csc(Nc3cccc(OC)c3)n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I04 compound treatment 1.171 0.99272 0.7981 1.663 1.4366 0.9345 1.128 0.91719 0.762 1.4402 0.996 1584075 TimTec1_004404 O=C(C1C2C1C(=O)C3OCC2O3)c4cccs4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I05 compound treatment 0.136 -0.042282 -0.0368 0.135 -0.09137 -0.0781 0.298 0.087193 0.0769 -0.022 -0.1899 1217640 TimTec1_004405 CN(C)Cc1cc2ccccc2[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I06 compound treatment -0.059 -0.23728 -0.2064 0.233 0.00663 0.0057 0.957 0.74619 0.6579 0.264 0.3828 1227632 TimTec1_004406 N#CCCn1c(nc2ccccc12)C3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I07 compound treatment 1.303 1.1247 0.8546 1.189 0.96263 0.755 1.445 1.2342 0.8979 1.4477 0.9974 1733675 TimTec1_004407 Cc1ccc(cc1C)N2NC(=O)CC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I08 compound treatment 0.257 0.078718 0.0685 0.814 0.58763 0.5026 0.357 0.14619 0.1289 0.4041 0.7722 1603161 TimTec1_004408 COC(=O)c1ccc(NC(=O)COC(=O)c2cc3ccccc3o2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I09 compound treatment -0.462 -0.64028 -0.5569 -0.774 -1.0004 -0.8555 -0.944 -1.1548 -1.0182 -1.4033 -0.9733 1037174 TimTec1_004409 CCOC(=O)c1cc(C(=O)OCC)c(C)nc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I10 compound treatment -0.336 -0.51428 -0.4473 -0.552 -0.77837 -0.6657 -0.399 -0.60981 -0.5377 -0.953 -0.987 1467402 TimTec1_004410 COc1ccc(NC(=O)CSc2ccc3ccccc3n2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I11 compound treatment -0.187 -0.36528 -0.3177 -0.263 -0.48937 -0.4185 -0.548 -0.75881 -0.669 -0.8113 -0.9537 1668645 TimTec1_004411 O=C(Nc1cccc2ccccc12)OC3CCS(=O)(=O)C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I12 compound treatment -0.525 -0.70328 -0.6117 -0.136 -0.36237 -0.3099 -0.224 -0.43481 -0.3834 -0.7534 -0.959 3212476 TimTec1_004412 Cc1cc2/C(=C\c3ccc(Cl)c(Cl)c3)/OC(=O)c2c(=S)[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I13 compound treatment 1.221 1.0427 0.8202 1.272 1.0456 0.7914 1.305 1.0942 0.8421 1.4167 0.9997 1917148 TimTec1_004413 O=c1[nH]c2ccc(/N=C/c3ccc(C#Cc4ccccc4)cc3)cc2o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I14 compound treatment -0.011 -0.18928 -0.1646 0.119 -0.10737 -0.0918 -0.151 -0.36181 -0.319 -0.3322 -0.8966 1236087 TimTec1_004414 O=C(C1CN2CCC1CC2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I15 compound treatment 1.25 1.0717 0.8326 0.24 0.01363 0.0117 0.072 -0.13881 -0.1224 0.4168 0.4952 1912326 TimTec1_004415 CCOC(=O)C(C#N)C(=O)c1ccc(N)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I16 compound treatment -0.157 -0.33528 -0.2916 -0.011 -0.23737 -0.203 0.112 -0.098807 -0.0871 -0.3359 -0.9181 1609648 TimTec1_004416 CCCC(OC(=O)C)C#CCN1CCCCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I17 compound treatment -0.58 -0.75828 -0.6595 -1.063 -1.2894 -1.1027 -0.986 -1.1968 -1.0552 -1.6266 -0.9783 3084472 TimTec1_004417 COC(=O)CSc1nsc(SCC(=O)OC)c1C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I18 compound treatment -0.037 -0.21528 -0.1872 0.356 0.12963 0.1109 0.78 0.56919 0.5018 0.2456 0.4491 3212477 TimTec1_004418 CCC(Sc1nc(C)cc(C)n1)C(=O)Nc2sc3CCCCc3c2C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I19 compound treatment 5.849 5.6707 1.5293 2.972 2.7456 1.2213 3.111 2.9002 1.2872 2.3312 0.9952 1539203 TimTec1_004419 CCC1CCCCN1C(=O)c2cc3ccccc3oc2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I20 compound treatment 0.186 0.0077175 0.0067 0.25 0.02363 0.0202 0.647 0.43619 0.3846 0.2376 0.6168 1728922 TimTec1_004420 Nc1nonc1C(=O)OCC(=O)N2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I21 compound treatment -1.376 -1.5543 -1.3518 -1.736 -1.9624 -1.6783 -1.84 -2.0508 -1.8082 -2.7933 -0.993 1427907 TimTec1_004421 CCOc1ccc(OCC)c(c1)C(=O)C2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I22 compound treatment -0.412 -0.59028 -0.5134 -0.282 -0.50837 -0.4348 -0.227 -0.43781 -0.386 -0.7703 -0.9931 1647970 TimTec1_004422 CCC(OC(=O)C)C#CCN1CCOCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I23 mock treatment 0.473 0.29472 0.2563 0.686 0.45963 0.3931 0.665 0.45419 0.4005 0.6061 0.9825 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 I24 mock treatment 0.331 0.15272 0.1328 0.658 0.43163 0.3691 0.333 0.12219 0.1077 0.352 0.8652 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J01 compound treatment 0.92 0.74172 0.6451 0.817 0.59063 0.5051 1.074 0.86319 0.735 1.0884 0.9889 3084477 TimTec1_004423 Cn1nnnc1SCC(=O)NC(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J02 compound treatment -0.237 -0.41528 -0.3612 -0.181 -0.40737 -0.3484 1.379 1.1682 0.8723 0.094 0.0934 3084491 TimTec1_004424 Cn1c(=O)nc2n(c3cccc(c3)C(F)(F)F)c4ccccc4cc2c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J03 compound treatment 0.286 0.10772 0.0937 0.163 -0.06337 -0.0542 -0.154 -0.36481 -0.3216 -0.1629 -0.48 3084494 TimTec1_004425 Oc1ccccc1C(=O)N2N=C(CC2(O)C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J04 compound treatment 2.712 2.5337 1.2222 2.53 2.3036 1.1462 4.412 4.2012 1.4364 2.1967 0.9953 1706033 TimTec1_004426 OC(=O)c1cccc(NC(=O)CC(=O)c2ccccc2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J05 compound treatment -0.361 -0.53928 -0.469 -0.236 -0.46237 -0.3954 -0.528 -0.73881 -0.6514 -0.8752 -0.9781 1279425 TimTec1_004427 CCCC(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J06 compound treatment 0.305 0.12672 0.1102 0.852 0.62563 0.5351 0.108 -0.10281 -0.0906 0.3202 0.5783 1425542 TimTec1_004428 Fc1ccc(NC(=O)C2C3C2C4CCC3C4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J07 compound treatment 0.915 0.73672 0.6407 1.183 0.95663 0.7523 1.492 1.2812 0.9153 1.3327 0.9894 1301943 TimTec1_004429 Cc1[nH]c(=S)c(C#N)c(C)c1CC(=O)c2ccc(Br)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J08 compound treatment -0.11 -0.28828 -0.2507 1.109 0.88263 0.7174 2.113 1.9022 1.0995 0.9042 0.6765 1313319 TimTec1_004430 COc1ccc(NC(=O)CC2SCCNC2=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J09 compound treatment 1.223 1.0447 0.8211 1.331 1.1046 0.8159 0.802 0.59119 0.5212 1.246 0.9816 1169823 TimTec1_004431 CCN(CC)c1nc(Nc2ccccc2OC)nc(Nc3cc(C)ccc3C)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J10 compound treatment 3.752 3.5737 1.3636 2.749 2.5226 1.1854 2.347 2.1362 1.1526 2.1371 0.9972 3084499 TimTec1_004432 Cc1ccc(cc1)n2c(SCC=C)nc3sc4CCCc4c3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J11 compound treatment 1.994 1.8157 1.0744 1.956 1.7296 1.0187 1.605 1.3942 0.9548 1.7597 0.9988 1249197 TimTec1_004433 CCOC(=O)N1CCc2[nH]c3ccccc3c2C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J12 compound treatment -0.186 -0.36428 -0.3168 -0.092 -0.31837 -0.2723 -0.217 -0.42781 -0.3772 -0.5579 -0.9912 1223335 TimTec1_004434 COc1ccc(Cl)cc1NC(=O)CCN2CCN(CC2)c3ccccc3C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J13 compound treatment 1.22 1.0417 0.8198 1.182 0.95563 0.7518 1.467 1.2562 0.9061 1.4305 0.9971 1680037 TimTec1_004435 O=c1cc(Nc2ccc(cc2)N3CCCCC3)[nH]c(=O)[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J14 compound treatment 2.074 1.8957 1.0939 1.933 1.7066 1.0126 1.537 1.3262 0.9314 1.754 0.9979 1142790 TimTec1_004436 Cc1ccc(cc1C)N(Cc2ccc(cc2)C(=O)N3CCOCC3)S(=O)(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J15 compound treatment 2.156 1.9777 1.113 2.932 2.7056 1.2151 2.869 2.6582 1.2498 2.0657 0.9988 1406310 TimTec1_004437 CCCNc1nc(NC2CCCCC2)nc(OC(C)C)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J16 compound treatment 3.05 2.8717 1.2753 0.88 0.65363 0.559 3.133 2.9222 1.2904 1.8041 0.9503 3212719 TimTec1_004438 CCC(=O)NC(Nc1sc2CCCCc2c1C(=O)N)(C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J17 compound treatment 1.626 1.4477 0.9705 1.532 1.3056 0.8911 0.468 0.25719 0.2268 1.2057 0.9019 1448396 TimTec1_004439 CC(C)C(NC(=O)C(c1ccccc1)c2ccccc2)C(=O)N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J18 compound treatment 0.173 -0.0052825 -0.0046 3.471 3.2446 1.2899 1.406 1.1952 0.8829 1.2518 0.8008 1655510 TimTec1_004440 Cc1ccccc1Nc2nc(Nc3ccccc3C)nc(Sc4nccn4C)n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J19 compound treatment 1.36 1.1817 0.8772 0.727 0.50063 0.4281 1.2 0.98919 0.796 1.2132 0.9632 1576794 TimTec1_004441 CC(=O)N(Cc1ccc(cc1)S(=O)(=O)N)C2CC(=O)N(C2=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J20 compound treatment 0.964 0.78572 0.6833 1.269 1.0426 0.7902 1.342 1.1312 0.8575 1.3458 0.9958 1667869 TimTec1_004442 Cc1ccccc1OCc2nnc(SCCC(=O)O)n2Cc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J21 compound treatment 6.708 6.5297 1.5739 6.317 6.0906 1.5168 5.933 5.7222 1.5464 2.6773 0.9999 3212720 TimTec1_004443 OCCCc1nnc(S)n1CC=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J22 compound treatment 1.763 1.5847 1.0121 2.137 1.9106 1.0634 2.732 2.5212 1.2266 1.9065 0.9966 3212721 TimTec1_004444 COc1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J23 mock treatment 0.585 0.40672 0.3537 0.344 0.11763 0.1006 0.582 0.37119 0.3273 0.4513 0.9166 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 J24 mock treatment 0.703 0.52472 0.4564 0.614 0.38763 0.3315 0.934 0.72319 0.6376 0.823 0.9668 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K01 compound treatment -0.027 -0.20528 -0.1785 -0.312 -0.53837 -0.4604 0.009 -0.20181 -0.1779 -0.4716 -0.8985 3084505 TimTec1_004445 O=C(OCCSC1=NS(=O)(=O)c2ccccc12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K02 compound treatment 0.496 0.31772 0.2763 1.226 0.99963 0.7716 1.336 1.1252 0.855 1.0986 0.9276 3084507 TimTec1_004446 Cc1cc(C)c(C#N)c(SCC(=O)OC=C)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K03 compound treatment 2.31 2.1317 1.1466 1.412 1.1856 0.8476 1.779 1.5682 1.0098 1.7343 0.9926 1649077 TimTec1_004447 O=C1OC2(CCCCC2)C(=C1)NCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K04 compound treatment -0.122 -0.30028 -0.2612 0.323 0.09663 0.0826 0.547 0.33619 0.2964 0.0681 0.1686 3212722 TimTec1_004448 CC1=NN(C(=O)c2ccc(Cl)cc2)C(C)(O)C1CC=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K05 compound treatment -0.518 -0.69628 -0.6056 -0.085 -0.31137 -0.2663 -0.29 -0.50081 -0.4416 -0.7583 -0.9534 3212723 TimTec1_004449 COc1ccc(/C=N/C2(CC3CC4CC(C3)C2)C4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K06 compound treatment 0.747 0.56872 0.4946 1.149 0.92263 0.7365 0.788 0.57719 0.5089 1.0046 0.9822 1472188 TimTec1_004450 CCC(C)(N1CCC1=O)C(=O)Nc2cccc(C)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K07 compound treatment 0.224 0.045718 0.0398 -0.111 -0.33737 -0.2885 -0.241 -0.45181 -0.3984 -0.3736 -0.7571 3212724 TimTec1_004451 Cc1cccc2oc(nc12)c3ccc(/N=C/c4cc(ccc4O)C(=O)O)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K08 compound treatment 1.053 0.87472 0.7419 0.35 0.12363 0.1057 0.415 0.20419 0.18 0.5933 0.7698 1385208 TimTec1_004452 Cc1ccc(C)c(c1)S(=O)(=O)n2ccnc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K09 compound treatment 1.859 1.6807 1.0391 2.642 2.4156 1.1667 2.18 1.9692 1.1154 1.9175 0.9989 1562045 TimTec1_004453 CN(c1c(C)n(C)n(c2ccccc2)c1=O)S(=O)(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K10 compound treatment 0.902 0.72372 0.6294 0.357 0.13063 0.1117 0.747 0.53619 0.4728 0.7008 0.8815 3084514 TimTec1_004454 Cc1cccc(NC(=O)c2cc(ccc2Cl)N3C(=O)C=CC3=O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K11 compound treatment -0.292 -0.47028 -0.409 -0.317 -0.54337 -0.4647 -0.782 -0.99281 -0.8753 -1.0098 -0.9419 3212887 TimTec1_004455 CC(C)CN(C(=O)Nc1ccccc1)C2=NCC(C)S2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K12 compound treatment -1.851 -2.0293 -1.7649 -0.698 -0.92437 -0.7905 -1.47 -1.6808 -1.4819 -2.331 -0.9567 1735032 TimTec1_004456 COc1ccccc1Nc2nc3CCCCc3s2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K13 compound treatment 7.23 7.0517 1.5971 -0.777 -1.0034 -0.8581 -0.792 -1.0028 -0.8842 -0.0838 -0.0415 1256975 TimTec1_004457 CCCCS(=O)C1CCCCC1OC(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K14 compound treatment 0.018 -0.16028 -0.1394 0.004 -0.22237 -0.1902 -0.347 -0.55781 -0.4918 -0.4742 -0.8695 1277459 TimTec1_004458 COC(=O)CNc1nc(Cl)nc(n1)N2CCC(C)CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K15 compound treatment 2.148 1.9697 1.1112 1.734 1.5076 0.9564 2.483 2.2722 1.1804 1.8753 0.9963 1916082 TimTec1_004459 CC(=O)NC1=NN(C(S1)c2ccccc2)C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K16 compound treatment 0.54 0.36172 0.3146 0.294 0.06763 0.0578 0.556 0.34519 0.3044 0.3907 0.885 1664793 TimTec1_004460 Cc1ccc(cc1)N2C(=C(C(C3=C2CC(C)(C)CC3)c4ccc(Cl)cc4)C(=O)N)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K17 compound treatment -0.504 -0.68228 -0.5934 0.482 0.25563 0.2186 0.276 0.065193 0.0575 -0.1832 -0.2885 1554613 TimTec1_004461 CSc1nsc(SC)c1NC(=O)N2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K18 compound treatment 0.863 0.68472 0.5955 2.314 2.0876 1.1029 1.875 1.6642 1.0375 1.5796 0.9708 1119521 TimTec1_004462 O=C1NC(Nc2c1sc(=S)n2c3ccccc3)c4cccs4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K19 compound treatment -0.446 -0.62428 -0.5429 -0.862 -1.0884 -0.9308 -0.033 -0.24381 -0.215 -0.975 -0.8873 1275123 TimTec1_004463 Nc1cc(nn1CC2CCCCC2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K20 compound treatment 1.146 0.96772 0.7867 0.785 0.55863 0.4778 0.582 0.37119 0.3273 0.919 0.9408 1161548 TimTec1_004464 Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(c4ccccc4)c5ccccc5)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K21 compound treatment -0.888 -1.0663 -0.9274 -0.659 -0.88537 -0.7572 -0.886 -1.0968 -0.967 -1.5309 -0.9947 1635937 TimTec1_004465 O=C(CSn1nnnc1c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K22 compound treatment 0.007 -0.17128 -0.149 0.604 0.37763 0.323 0.224 0.013193 0.0116 0.1072 0.3012 3212796 TimTec1_004466 FC(F)(F)c1c2CCc3ccccc3-c2nc4cc(nn14)C(=O)N5CCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K23 mock treatment -0.211 -0.38928 -0.3386 0.439 0.21263 0.1818 0.406 0.19519 0.1721 0.0089 0.0211 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 K24 mock treatment 0.164 -0.014282 -0.0124 0.552 0.32563 0.2785 0.053 -0.15781 -0.1391 0.0733 0.2352 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L01 compound treatment 0.527 0.34872 0.3033 1.632 1.4056 0.9246 1.926 1.7152 1.0516 1.316 0.9186 1434454 TimTec1_004467 CC(=O)Nc1ccc(Nc2cc(C)c3ccccc3n2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L02 compound treatment 2.377 2.1987 1.1603 2.013 1.7866 1.0333 1.93 1.7192 1.0527 1.8742 0.9987 1330869 TimTec1_004468 CN1CC[C@@H]2[C@@H](C1)c3cc(C)ccc3N2C(=O)c4ccc(C)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L03 compound treatment 0.702 0.52372 0.4555 0.92 0.69363 0.5932 0.777 0.56619 0.4992 0.8937 0.9939 3084523 TimTec1_004469 Cc1cc(=O)oc2cc(OC(=O)CSC(=N)N)ccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L04 compound treatment -0.583 -0.76128 -0.6621 -0.579 -0.80537 -0.6888 -0.602 -0.81281 -0.7166 -1.1937 -0.9995 1640717 TimTec1_004470 CCC(C(O)c1ccccc1)c2nc3ccccc3n2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L05 compound treatment 1.958 1.7797 1.0652 1.364 1.1376 0.829 1.363 1.1522 0.866 1.5936 0.9937 3084525 TimTec1_004471 Clc1cccc(c1)C(=O)OCC(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L06 compound treatment 0.337 0.15872 0.138 0.303 0.07663 0.0655 0.595 0.38419 0.3387 0.3131 0.8426 3212798 TimTec1_004472 CCSc1nc(c(C#N)c(=O)n1CC)c2ccc(Cl)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L07 compound treatment 0.652 0.47372 0.412 0.754 0.52763 0.4512 0.807 0.59619 0.5257 0.8019 0.9949 1227993 TimTec1_004473 CC1(C)C2CCC3(C)OC(=O)N(N1c4ccccc4)C23C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L08 compound treatment 1.02 0.84172 0.7251 0.422 0.19563 0.1673 0.496 0.28519 0.2514 0.6604 0.8408 1742964 TimTec1_004474 CCOC(=O)N1CCN(CC1)C(=S)NC(=O)c2ccc(F)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L09 compound treatment 2.451 2.2727 1.1749 2.024 1.7976 1.0361 1.411 1.2002 0.8849 1.7874 0.9935 1439010 TimTec1_004475 COc1ccc(CCNC(=O)C2C(C3CC2C=C3)C(=O)O)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L10 compound treatment -1.538 -1.7163 -1.4927 0.572 0.34563 0.2956 0.848 0.63719 0.5618 -0.3668 -0.2261 3084528 TimTec1_004476 CC1(C)CC(NC(=O)C(F)(F)F)C(NC(=O)C(F)(F)F)C(C)(C)N1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L11 compound treatment -1.474 -1.6523 -1.437 -0.947 -1.1734 -1.0035 -1.333 -1.5438 -1.3611 -2.1949 -0.9891 3212799 TimTec1_004477 NC(=O)/C(=N/O)/C1=NC2(CCCCC2)Cc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L12 compound treatment 0.511 0.33272 0.2894 -0.383 -0.60937 -0.5211 1.166 0.95519 0.7802 0.3166 0.3225 1441377 TimTec1_004478 Clc1ccc(cc1)c2ccc(o2)C(=S)N3CCN(CC3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L13 compound treatment 0.173 -0.0052825 -0.0046 0.638 0.41163 0.352 0.757 0.54619 0.4816 0.4786 0.8023 1208093 TimTec1_004479 CN(C)CCOC(=O)C1(CC2c3ccccc3C1c4ccccc24)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L14 compound treatment 1.285 1.1067 0.8472 1.161 0.93463 0.7421 0.342 0.13119 0.1157 0.9844 0.8694 3084551 TimTec1_004480 CCOC(=O)c1c(O)c(Cl)c(C)[nH]c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L15 compound treatment 1.17 0.99172 0.7976 1.509 1.2826 0.8831 1.261 1.0502 0.8233 1.4457 0.9991 1150863 TimTec1_004481 CCOC(=O)c1c(C)c([nH]c1CN2CCOCC2)C(=O)OCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L16 compound treatment -0.346 -0.52428 -0.456 -0.8 -1.0264 -0.8778 0.092 -0.11881 -0.1047 -0.8305 -0.835 3212800 TimTec1_004482 CC(=O)N1N=C(CC1c2ccc(F)cc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L17 compound treatment 0.938 0.75972 0.6607 1.065 0.83863 0.6955 0.878 0.66719 0.5883 1.1227 0.9976 1417256 TimTec1_004483 OCCNC(=O)c1c2CCCCc2nc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L18 compound treatment 1.44 1.2617 0.9072 1.614 1.3876 0.9187 1.856 1.6452 1.0322 1.6501 0.9983 1332505 TimTec1_004484 NNc1nnc2c3ccccc3[nH]c2n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L19 compound treatment 1.711 1.5327 0.9968 1.822 1.5956 0.9822 2.207 1.9962 1.1217 1.7901 0.9982 1647319 TimTec1_004485 COc1ccc(cc1)C2OC(=O)Cc3cc(OC)c(OC)cc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L20 compound treatment 0.536 0.35772 0.3111 0.336 0.10963 0.0938 0.435 0.22419 0.1977 0.3479 0.9147 3084552 TimTec1_004486 O=c1nc(SCCOc2ccccc2)[nH]c3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L21 compound treatment 0.176 -0.0022825 -0.002 -0.138 -0.36437 -0.3116 0.154 -0.056807 -0.0501 -0.21 -0.6653 3212801 TimTec1_004487 CC(=O)Nc1ccc2nc(C)sc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L22 compound treatment 0.398 0.21972 0.1911 0.418 0.19163 0.1639 0.28 0.069193 0.061 0.2402 0.9272 1262531 TimTec1_004488 Nc1nonc1c2noc(n2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L23 mock treatment 0.437 0.25872 0.225 0.536 0.30963 0.2648 0.56 0.34919 0.3079 0.4605 0.992 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 L24 mock treatment 0.153 -0.025282 -0.022 -0.48 -0.70637 -0.6041 0.159 -0.051807 -0.0457 -0.3878 -0.6398 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M01 compound treatment 2.573 2.3947 1.1978 1.776 1.5496 0.9689 2.252 2.0412 1.1319 1.9044 0.9962 3212802 TimTec1_004489 CCCc1c(C#N)c(N)[nH]c(=S)c1C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M02 compound treatment -0.419 -0.59728 -0.5195 -0.533 -0.75937 -0.6494 -0.019 -0.22981 -0.2026 -0.7918 -0.9251 3084553 TimTec1_004490 N#Cc1ccc(nc1SCc2ccncc2)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M03 compound treatment 0.49 0.31172 0.2711 0.539 0.31263 0.2674 0.832 0.62119 0.5477 0.6271 0.9401 1912735 TimTec1_004491 CCSc1nc(C)cc(COC)c1C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M04 compound treatment 0.461 0.28272 0.2459 0.152 -0.07437 -0.0636 0.735 0.52419 0.4622 0.3721 0.7055 1677912 TimTec1_004492 OC(C1CCCN1Cc2ccccc2)(c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M05 compound treatment 0.072 -0.10628 -0.0924 -0.108 -0.33437 -0.286 0.272 0.061193 0.054 -0.1873 -0.6135 1303390 TimTec1_004493 CNC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M06 compound treatment -0.095 -0.27328 -0.2377 -0.155 -0.38137 -0.3262 0.021 -0.18981 -0.1673 -0.4221 -0.9663 1611737 TimTec1_004494 CC1CN(C)CC(C1)(OC(=O)C)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M07 compound treatment 2.232 2.0537 1.1299 1.265 1.0386 0.7885 0.593 0.38219 0.337 1.3021 0.918 1011962 TimTec1_004495 OC(=O)CCC(=O)Nc1ccc2ccccc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M08 compound treatment -0.119 -0.29728 -0.2586 -0.289 -0.51537 -0.4408 -0.726 -0.93681 -0.826 -0.8806 -0.9067 1708192 TimTec1_004496 CCOC(=O)c1[nH]c(C)c(C(=O)C(C)C)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M09 compound treatment -1.744 -1.9223 -1.6718 -2.074 -2.3004 -1.9673 -1.987 -2.1978 -1.9378 -3.2198 -0.9975 1647225 TimTec1_004497 CC1CCN(CC1)c2nc(nc(n2)N3CCC(C)CC3)N4CCC(C)CC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M10 compound treatment 0.288 0.10972 0.0954 -0.204 -0.43037 -0.3681 0.351 0.14019 0.1236 -0.086 -0.2152 3212803 TimTec1_004498 COc1cccc(OCCNC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M11 compound treatment 0.325 0.14672 0.1276 0.496 0.26963 0.2306 0.067 -0.14381 -0.1268 0.1336 0.4568 3084554 TimTec1_004499 Oc1ccccc1/C=N/c2nc[nH]n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M12 compound treatment -0.211 -0.38928 -0.3386 -0.352 -0.57837 -0.4946 -0.533 -0.74381 -0.6558 -0.8597 -0.9676 3212804 TimTec1_004500 CCSc1nsc(SCC)c1C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M13 compound treatment -0.627 -0.80528 -0.7004 -0.033 -0.25937 -0.2218 0.506 0.29519 0.2603 -0.3822 -0.4903 3212805 TimTec1_004501 CSc1nnc2n(/N=C/c3cc4OCOc4cc3Br)cnn12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M14 compound treatment -0.701 -0.87928 -0.7647 -0.64 -0.86637 -0.7409 -0.346 -0.55681 -0.4909 -1.1527 -0.9831 1631850 TimTec1_004502 O=c1[nH]cc(COCc2ccccc2)c(=O)[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M15 compound treatment 0.432 0.25372 0.2207 0.632 0.40563 0.3469 0.484 0.27319 0.2409 0.4667 0.9795 1119024 TimTec1_004503 CC(C)(C)NC1=CC(=O)OC21CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M16 compound treatment 1.386 1.2077 0.8871 1.71 1.4836 0.9491 1.404 1.1932 0.8822 1.5695 0.9994 3212806 TimTec1_004504 COC(=O)c1cccc(NC(=O)COC(=O)CSc2nc(C)cc(C)n2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M17 compound treatment 0.576 0.39772 0.3459 0.443 0.21663 0.1853 0.231 0.020193 0.0178 0.3169 0.8069 3212807 TimTec1_004505 NC(=O)CSc1nsc(SCc2ccc(Cl)cc2)c1C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M18 compound treatment 0.086 -0.092282 -0.0803 -0.269 -0.49537 -0.4237 -0.197 -0.40781 -0.3596 -0.4985 -0.888 1558723 TimTec1_004506 CC(=O)NC(Cc1ccc(F)cc1)C(=O)OCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M19 compound treatment -0.584 -0.76228 -0.663 -0.868 -1.0944 -0.9359 -0.692 -0.90281 -0.796 -1.3827 -0.9904 1121754 TimTec1_004507 CCOC(=O)c1cnn(CC2CCCCC2)c1N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M20 compound treatment -0.225 -0.40328 -0.3507 -0.523 -0.74937 -0.6409 0.072 -0.13881 -0.1224 -0.6432 -0.8683 1392807 TimTec1_004508 O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NC3CCCCC3)C(c4ccccc4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M21 compound treatment -2.183 -2.3613 -2.0536 -1.978 -2.2044 -1.8852 -1.987 -2.1978 -1.9378 -3.3929 -0.9994 3084555 TimTec1_004509 CSc1nc2ccc(/N=C/c3ccc(Sc4nnnn4c5ccccc5)o3)cc2s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M22 compound treatment 0.568 0.38972 0.3389 0.541 0.31463 0.2691 0.733 0.52219 0.4604 0.6169 0.9762 1691433 TimTec1_004510 Clc1ccc(NC(=O)C2C3CCC=CCCC23)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M23 mock treatment 0.413 0.23472 0.2041 0.344 0.11763 0.1006 0.234 0.023193 0.0204 0.1877 0.8217 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 M24 mock treatment 0.393 0.21472 0.1867 0.658 0.43163 0.3691 0.449 0.23819 0.21 0.4422 0.9531 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N01 compound treatment 0.33 0.15172 0.132 0.243 0.01663 0.0142 0.186 -0.024807 -0.0219 0.0718 0.5336 3084556 TimTec1_004511 FC(F)(F)c1ccccc1/C=C\2/SC(=N)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N02 compound treatment 1.049 0.87072 0.7399 1.442 1.2156 0.8588 1.268 1.0572 0.8263 1.4001 0.9981 1558366 TimTec1_004512 O=C(N1CCCCCC1)c2cc3ccccc3c(=O)o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N03 compound treatment 2.494 2.3157 1.1832 2.561 2.3346 1.152 2.952 2.7412 1.2631 2.0774 0.9992 1395140 TimTec1_004513 Cc1ccc2[nH]c(SCC(=O)O)nc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N04 compound treatment 2.076 1.8977 1.0944 1.566 1.3396 0.9028 1.783 1.5722 1.011 1.7368 0.997 3212808 TimTec1_004514 Clc1c(sc2ccccc12)C(=O)n3cccn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N05 compound treatment 0.159 -0.019282 -0.0168 0.11 -0.11637 -0.0995 0.419 0.20819 0.1836 0.0388 0.1854 3084561 TimTec1_004515 Cc1nn(C(=O)Cc2ccc(Cl)cc2)c(C)c1Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N06 compound treatment 0.073 -0.10528 -0.0916 2.569 2.3426 1.1535 0.196 -0.014807 -0.0131 0.6055 0.5233 1622238 TimTec1_004516 Nc1ccc(cc1F)c2nnn[nH]2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N07 compound treatment 0.78 0.60172 0.5233 0.767 0.54063 0.4624 1.317 1.1062 0.8471 1.0582 0.9639 3084563 TimTec1_004517 CCNc1nnc(CSc2nc3ccccc3s2)s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N08 compound treatment 0.028 -0.15028 -0.1307 1.213 0.98663 0.7658 1.111 0.90019 0.7536 0.8018 0.7408 1261617 TimTec1_004518 CC(=C)CSC1=C(C#N)C(C)(C)C(C#N)C(=O)N1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N09 compound treatment 0.934 0.75572 0.6573 1.301 1.0746 0.8036 0.371 0.16019 0.1412 0.925 0.8828 3212888 TimTec1_004519 COc1cccc(c1)C2C(=C(N)Oc3c2c(C)nn3c4ccccc4)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N10 compound treatment 2.377 2.1987 1.1603 1.961 1.7346 1.02 2.303 2.0922 1.1431 1.9188 0.9984 1151574 TimTec1_004520 COc1cccc(c1)N2C(=O)NC(=O)C(CCc3ccncc3)(CCc4ccncc4)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N11 compound treatment -0.586 -0.76428 -0.6647 1.407 1.1806 0.8457 1.398 1.1872 0.8798 0.6125 0.4407 3212889 TimTec1_004521 CCOC1CC(C)(C)NC(=S)N1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N12 compound treatment 0.187 0.0087175 0.0076 -0.111 -0.33737 -0.2885 -0.093 -0.30381 -0.2679 -0.3169 -0.8047 1367122 TimTec1_004522 OC1CCN(C2CCCCC12)S(=O)(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N13 compound treatment -0.66 -0.83828 -0.7291 -0.505 -0.73137 -0.6255 -0.488 -0.69881 -0.6161 -1.1378 -0.997 1402632 TimTec1_004523 CCCn1c(nc2ccccc12)c3nonc3N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N14 compound treatment 0.685 0.50672 0.4407 0.435 0.20863 0.1784 0.669 0.45819 0.404 0.5907 0.9468 1157736 TimTec1_004524 CCOC(=O)c1cc(C(=O)NC(C)c2ccccc2)c(C)[nH]c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N15 compound treatment 1.765 1.5867 1.0127 2.304 2.0776 1.1008 2.19 1.9792 1.1177 1.8655 0.9991 1611714 TimTec1_004525 COC(=O)C(C(=O)OC)c1ccc(C#N)c(C#N)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N16 compound treatment 2.648 2.4697 1.2112 2.056 1.8296 1.044 2.438 2.2272 1.1714 1.9784 0.9981 3212890 TimTec1_004526 COc1ccc(cc1)N(/N=C/2\Oc3ccc4c(C)cc(=O)oc4c3C2=O)C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N17 compound treatment 1.809 1.6307 1.0253 0.829 0.60263 0.5154 1.658 1.4472 0.9722 1.4508 0.9646 1271644 TimTec1_004527 OC1(CSC2=C(C#N)C(CC(=O)N21)c3cccs3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N18 compound treatment 0.014 -0.16428 -0.1429 0.093 -0.13337 -0.1141 0.076 -0.13481 -0.1189 -0.217 -0.995 1486726 TimTec1_004528 CCCS(=O)(=O)c1c(C(=O)c2ccc(C)cc2)n3cccc(N)c3c1S(=O)(=O)CCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N19 compound treatment 0.866 0.68772 0.5981 0.8 0.57363 0.4906 1.306 1.0952 0.8425 1.115 0.9748 3084570 TimTec1_004529 Cc1nnnn1CC(=O)Nc2ccc(F)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N20 compound treatment 0.931 0.75272 0.6546 1.47 1.2436 0.8691 1.329 1.1182 0.8521 1.3717 0.9925 1252602 TimTec1_004530 COc1ccc(Br)cc1S(=O)(=O)NCc2ccccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N21 compound treatment 0.65 0.47172 0.4103 0.864 0.63763 0.5453 0.736 0.52519 0.4631 0.819 0.9932 3212891 TimTec1_004531 CCOC(=O)C1=C(OC(=C(C#N)C1c2ccc(F)cc2)N)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N22 compound treatment 0.42 0.24172 0.2102 0.753 0.52663 0.4504 0.722 0.51119 0.4507 0.6416 0.9563 1565486 TimTec1_004532 COc1cc(Oc2ccccc2CC=C)nc(N)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N23 mock treatment -0.055 -0.23328 -0.2029 0.382 0.15563 0.1331 0.458 0.24719 0.2179 0.0855 0.2623 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 N24 mock treatment 0.717 0.53872 0.4685 0.507 0.28063 0.24 0.867 0.65619 0.5786 0.7431 0.95 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O01 compound treatment 0.081 -0.097282 -0.0846 -0.519 -0.74537 -0.6375 -0.74 -0.95081 -0.8383 -0.9009 -0.8527 1618653 TimTec1_004533 Cc1ccc(cc1C)C(=O)c2cccc(N)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O02 compound treatment -0.382 -0.56028 -0.4873 1.531 1.3046 0.8908 1.221 1.0102 0.8056 0.698 0.5386 3212892 TimTec1_004534 COC(=O)c1c(C)[nH]c(C)c1c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O03 compound treatment 2.066 1.8877 1.092 1.32 1.0936 0.8114 1.463 1.2522 0.9046 1.6212 0.9923 3084586 TimTec1_004535 CSc1nnc2n(/N=C/c3c[nH]c4ccccc34)cnn12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O04 compound treatment -0.151 -0.32928 -0.2864 0.209 -0.01737 -0.0149 0.682 0.47119 0.4154 0.0659 0.1306 3212893 TimTec1_004536 NC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C1(C#N)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O05 compound treatment 0.581 0.40272 0.3502 0.817 0.59063 0.5051 0.635 0.42419 0.374 0.7098 0.9865 1780136 TimTec1_004537 CCOC(=O)c1c(C)cc(C)[nH]c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O06 compound treatment 0.258 0.079718 0.0693 0.818 0.59163 0.506 2.38 2.1692 1.1595 1.0016 0.7905 1363495 TimTec1_004538 CN(Cn1nc(O)ccc1=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O07 compound treatment 1.632 1.4537 0.9724 2.124 1.8976 1.0604 2.373 2.1622 1.158 1.8422 0.9975 3084613 TimTec1_004539 NC1=NN(CC1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O08 compound treatment 1.329 1.1507 0.865 1.679 1.4526 0.9395 2.036 1.8252 1.0804 1.6656 0.9957 1493858 TimTec1_004540 COc1ccc(cc1OC)C2=C(N)C(=O)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O09 compound treatment -0.305 -0.48328 -0.4203 0.227 6.3003E-4 5.0E-4 0.14 -0.070807 -0.0624 -0.2784 -0.6552 3212894 TimTec1_004541 Cc1ccccc1/C=N/N2C(=O)c3ccc4CCc5ccc(C2=O)c3c45 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O10 compound treatment 1.068 0.88972 0.7494 1.461 1.2346 0.8658 0.901 0.69019 0.6085 1.2839 0.9901 1029950 TimTec1_004542 CN(C)c1ccc(cc1)C(=NO)c2ccc(cc2)N(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O11 compound treatment 0.363 0.18472 0.1607 -0.151 -0.37737 -0.3227 -0.657 -0.86781 -0.7651 -0.5353 -0.6329 1641866 TimTec1_004543 Cc1cc(C)c(cc1S(=O)(=O)N)S(=O)(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O12 compound treatment -0.051 -0.22928 -0.1994 0.308 0.08163 0.0698 0.613 0.40219 0.3546 0.1299 0.3147 3212895 TimTec1_004544 O=C(CSc1ccccn1)Nc2sc3CCCCc3c2C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O13 compound treatment -0.31 -0.48828 -0.4247 -0.222 -0.44837 -0.3835 -0.461 -0.67181 -0.5923 -0.8085 -0.9818 3084617 TimTec1_004545 O=C(CSc1ncn[nH]1)Nc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O14 compound treatment 0.131 -0.047282 -0.0411 0.338 0.11163 0.0955 0.0 -0.21081 -0.1859 -0.0759 -0.3566 1421449 TimTec1_004546 NC(=O)Cc1ccc(NC(=O)CCC(=O)O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O15 compound treatment 0.718 0.53972 0.4694 0.554 0.32763 0.2802 0.945 0.73419 0.6473 0.8065 0.9519 1919218 TimTec1_004547 OC(=O)CCCC(=O)Nc1cccc(c1)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O16 compound treatment -0.439 -0.61728 -0.5369 0.595 0.36863 0.3153 0.019 -0.19181 -0.1691 -0.2256 -0.3497 3084620 TimTec1_004548 FC(F)(F)c1cccc(c1)N2CCN(CC2)C(=S)Nc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O17 compound treatment -0.352 -0.53028 -0.4612 0.2 -0.02637 -0.0226 -0.094 -0.30481 -0.2687 -0.4344 -0.8132 1239543 TimTec1_004549 O=C(CSc1nc2ccccc2o1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O18 compound treatment 0.399 0.22072 0.192 0.838 0.61163 0.5231 0.667 0.45619 0.4022 0.645 0.9387 1529100 TimTec1_004550 CCn1cc(c(C#N)c1NC(=O)C)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O19 compound treatment 0.652 0.47372 0.412 0.595 0.36863 0.3153 0.306 0.095193 0.0839 0.4683 0.8912 3084622 TimTec1_004551 Clc1ccc(OCCNC(=O)c2cccs2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O20 compound treatment 0.453 0.27472 0.2389 1.428 1.2016 0.8536 1.159 0.94819 0.7769 1.0793 0.9157 1322941 TimTec1_004552 Cc1cc(C)n(NC2=CC(=O)CC(C)(C)C2)c(=O)c1C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O21 compound treatment 1.133 0.95472 0.7806 1.376 1.1496 0.8337 0.463 0.25219 0.2224 1.0604 0.9113 3212896 TimTec1_004553 CCN/C(=N/CC)/SC1CC(=O)N(C1=O)c2ccc(OCC)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O22 compound treatment -0.657 -0.83528 -0.7265 -0.879 -1.1054 -0.9453 -0.887 -1.0978 -0.9679 -1.524 -0.9924 3084625 TimTec1_004554 Nc1nc(nc2c3ccccc3oc(=O)c12)c4cccnc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O23 mock treatment 0.908 0.72972 0.6346 0.362 0.13563 0.116 0.799 0.58819 0.5186 0.7328 0.8853 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 O24 mock treatment 0.621 0.44272 0.385 0.165 -0.06137 -0.0525 0.084 -0.12681 -0.1118 0.1274 0.3152 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P01 compound treatment 0.29 0.11172 0.0972 0.587 0.36063 0.3084 1.065 0.85419 0.7304 0.6558 0.8211 1465751 TimTec1_004555 O=C(Cc1ccccc1)Nc2ccc3oc(nc3c2)c4ccncc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P02 compound treatment 1.463 1.2847 0.9155 1.0 0.77363 0.6616 0.252 0.041193 0.0363 0.9315 0.8243 1350858 TimTec1_004556 Cc1cccc(C)c1N2CCc3cn[nH]c23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P03 compound treatment 0.234 0.055718 0.0485 0.924 0.69763 0.5966 0.544 0.33319 0.2938 0.542 0.8129 1593678 TimTec1_004557 COc1ccc(CCC(O)C2(O)CCCCC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P04 compound treatment -0.431 -0.60928 -0.5299 -0.378 -0.60437 -0.5169 -0.574 -0.78481 -0.692 -1.0039 -0.9907 1664967 TimTec1_004558 Clc1ccc(NC(=O)CC2SCCNC2=O)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P05 compound treatment 1.563 1.3847 0.95 1.576 1.3496 0.9061 1.576 1.3652 0.9449 1.6172 0.9998 1438867 TimTec1_004559 O=C1N(CC2CCCO2)C(=O)c3cc(ccc13)c4nc5ccccc5c(=O)o4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P06 compound treatment -0.283 -0.46128 -0.4012 -0.188 -0.41437 -0.3544 -0.346 -0.55681 -0.4909 -0.7197 -0.9908 1740022 TimTec1_004560 CC1CN(Cn2nc(c3ccccc3)n(CC=C)c2=S)CC(C)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P07 compound treatment 0.722 0.54372 0.4729 0.371 0.14463 0.1237 0.573 0.36219 0.3193 0.5288 0.9057 1430817 TimTec1_004561 O=C(CSCc1ccccc1)Nc2nnc(Cc3ccccc3)s2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P08 compound treatment 2.892 2.7137 1.2515 2.945 2.7186 1.2171 3.099 2.8882 1.2855 2.1674 0.9998 1573254 TimTec1_004562 CC(CN1CCNCC1)(NS(=O)(=O)c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P09 compound treatment 0.685 0.50672 0.4407 0.887 0.66063 0.565 1.151 0.94019 0.7731 1.027 0.9743 1431707 TimTec1_004563 COc1cc2C(CC(=O)Nc3ccccc3)C(=O)N(N=C(C)c2cc1OC)C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P10 compound treatment 1.214 1.0357 0.8172 1.144 0.91763 0.7342 0.822 0.61119 0.5389 1.2068 0.9863 1386480 TimTec1_004564 CC(C)CNC(=O)c1cccc(NC(=O)CC(C)C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P11 compound treatment 0.716 0.53772 0.4677 0.405 0.17863 0.1528 0.59 0.37919 0.3343 0.5512 0.9267 3212897 TimTec1_004565 C=CC/N=C(\SCc1ccccc1)/N2CCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P12 compound treatment 1.409 1.2307 0.8958 -0.571 -0.79737 -0.6819 1.314 1.1032 0.8459 0.6118 0.4345 1213970 TimTec1_004566 CC(=O)Oc1coc2ccc3c(C)cc(=O)oc3c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P13 compound treatment 0.224 0.045718 0.0398 0.564 0.33763 0.2887 -0.515 -0.72581 -0.6399 -0.1798 -0.2557 1578888 TimTec1_004567 Clc1ccc(cc1)C(NC(=O)c2ccccc2Cl)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P14 compound treatment 1.365 1.1867 0.8791 1.565 1.3386 0.9024 2.179 1.9682 1.1152 1.6724 0.994 1291706 TimTec1_004568 COC(=O)C1=C(C)NC(=C(C#N)C1c2cccnc2)S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P15 compound treatment 0.448 0.26972 0.2346 0.792 0.56563 0.4837 0.561 0.35019 0.3088 0.593 0.9565 3212898 TimTec1_004569 CCSc1cccc2cccnc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P16 compound treatment 0.215 0.036718 0.0319 0.663 0.43663 0.3734 0.756 0.54519 0.4807 0.5116 0.8393 1230586 TimTec1_004570 CC(=O)Nc1cc2c(C)cc(=O)oc2c3C(=O)COc31 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P17 compound treatment 0.96 0.78172 0.6799 0.04 -0.18637 -0.1594 -0.105 -0.31581 -0.2784 0.1397 0.1859 3085776 TimTec1_004571 CCc1nnc(NC(=O)COC(=O)CSc2nc(cc(n2)c3ccccc3)c4ccccc4)s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P18 compound treatment 1.155 0.97672 0.7908 1.33 1.1036 0.8154 1.288 1.0772 0.8349 1.4094 0.9998 1673944 TimTec1_004572 Cc1nn2cc(nc2s1)c3ccc(N)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P19 compound treatment 1.584 1.4057 0.957 1.764 1.5376 0.9654 2.161 1.9502 1.111 1.7513 0.9976 3212899 TimTec1_004573 O=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)NCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P20 compound treatment 0.697 0.51872 0.4511 0.739 0.51263 0.4384 0.932 0.72119 0.6359 0.8807 0.9846 3085777 TimTec1_004574 CCOC(=O)C1NCCc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P21 compound treatment 0.196 0.017718 0.0154 -0.409 -0.63537 -0.5434 -0.557 -0.76781 -0.677 -0.6957 -0.8013 1311348 TimTec1_004575 CCC(=O)Oc1ccc2c3CCCc3c(=O)oc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P22 compound treatment -0.728 -0.90628 -0.7882 1.836 1.6096 0.9861 2.025 1.8142 1.0776 0.7364 0.4437 1265079 TimTec1_004576 COc1ccc2nc(C)c3CC(C)Oc3c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P23 mock treatment 0.45 0.27172 0.2363 0.78 0.55363 0.4735 0.761 0.55019 0.4851 0.6899 0.961 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2075 P24 mock treatment 0.807 0.62872 0.5468 0.271 0.04463 0.0382 0.726 0.51519 0.4542 0.6 0.8428 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A01 compound treatment -0.583 -0.76128 -0.6621 -0.496 -0.72237 -0.6178 -0.354 -0.56481 -0.498 -1.0264 -0.9932 1333525 TimTec1_005985 COc1ccc(cc1OC)C(=O)N2CCN(CC2)S(=O)(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A02 compound treatment 1.072 0.89372 0.7513 1.627 1.4006 0.923 1.847 1.6362 1.0296 1.5611 0.992 3088315 TimTec1_005986 Cc1n(Cc2ccccc2)c(O)cc3nn(c4nc5ccccc5s4)c(=O)c13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A03 compound treatment 0.132 -0.046282 -0.0403 0.253 0.02663 0.0228 -0.204 -0.41481 -0.3657 -0.2212 -0.6002 3088316 TimTec1_005987 CN(C)S(=O)(=O)c1cccc2N=S=Nc21 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A04 compound treatment 1.051 0.87272 0.7409 0.797 0.57063 0.488 3.017 2.8062 1.2732 1.4446 0.9309 3088391 TimTec1_005988 COc1ccc(OC2C(N(C2=O)c3cccc(c3)C(F)(F)F)c4ccc(OC)c(OC)c4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A05 compound treatment 2.892 2.7137 1.2515 1.855 1.6286 0.9914 3.647 3.4362 1.3577 2.0788 0.9919 3212090 TimTec1_005989 O=c1n(c2ccccc2n1S(=O)(=O)c3ccccc3)S(=O)(=O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A06 compound treatment 1.679 1.5007 0.9871 1.226 0.99963 0.7716 2.723 2.5122 1.2251 1.7226 0.9831 3088394 TimTec1_005990 CCN(CC)c1nc(N)nc(n1)N(c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A07 compound treatment 0.038 -0.14028 -0.122 0.257 0.03063 0.0262 -0.129 -0.33981 -0.2996 -0.2283 -0.7034 3212091 TimTec1_005991 Oc1ccc(CNCC2NCCc3ccccc23)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A08 compound treatment 2.305 2.1267 1.1455 3.388 3.1616 1.2795 2.294 2.0832 1.1411 2.0589 0.9985 1871268 TimTec1_005992 COc1cc(cc(OC)c1OC)C2Sc3ccccc3NC4=C2C(=O)OC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A09 compound treatment -0.439 -0.61728 -0.5369 -0.53 -0.75637 -0.6469 -0.412 -0.62281 -0.5491 -1.0005 -0.9964 3088397 TimTec1_005993 FC(F)(F)c1ccc(cc1)C(=O)Nc2coc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A10 compound treatment 2.284 2.1057 1.1411 2.921 2.6946 1.2134 2.456 2.2452 1.1751 2.0378 0.9997 3212092 TimTec1_005994 COc1ccccc1NC(=O)COc2nsnc2N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A11 compound treatment 0.355 0.17672 0.1537 0.147 -0.07937 -0.0679 -0.213 -0.42381 -0.3737 -0.1662 -0.4056 1380446 TimTec1_005995 CCc1nc2ccccc2n1C(=O)CCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A12 compound treatment -0.052 -0.23028 -0.2003 0.414 0.18763 0.1605 0.867 0.65619 0.5786 0.311 0.4914 3212093 TimTec1_005996 O=C(CC1N(NC(=O)c2ccncc2)C(=S)N(C1=O)c3ccccc3)NCCc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A13 compound treatment 0.537 0.35872 0.312 0.259 0.03263 0.0279 1.288 1.0772 0.8349 0.6783 0.7606 3088399 TimTec1_005997 CC1(C)CC(CCO1)n2nc(O)cc2N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A14 compound treatment 2.536 2.3577 1.191 4.22 3.9936 1.3706 5.613 5.4022 1.5269 2.3605 0.995 3212094 TimTec1_005998 COc1cccc(Nc2ccc(Nc3cccc(OC)c3)nn2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A15 compound treatment 1.034 0.85572 0.7323 1.728 1.5016 0.9546 0.497 0.28619 0.2523 1.1196 0.9108 3212095 TimTec1_005999 CCOc1ccccc1C2C(=CN(CC3(CC4CC5CC(C4)C3)C5)C=C2C(=O)OC)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A16 compound treatment 1.949 1.7707 1.0629 0.536 0.30963 0.2648 0.799 0.58819 0.5186 1.066 0.8795 3088402 TimTec1_006000 Clc1ccc(NCc2cc3ccccc3[nH]c2=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A17 compound treatment 0.315 0.13672 0.1189 0.682 0.45563 0.3897 1.793 1.5822 1.0139 0.879 0.8044 3088404 TimTec1_006001 Clc1cccc(c1)C2NCc3ccccc3-n4cccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A18 compound treatment 0.442 0.26372 0.2294 1.179 0.95263 0.7504 1.058 0.84719 0.7267 0.9853 0.9212 3212096 TimTec1_006002 COc1ccccc1NC(=O)Cn2nc(n(N)c2=S)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A19 compound treatment 1.0 0.82172 0.7147 1.276 1.0496 0.7931 -0.403 -0.61381 -0.5412 0.5581 0.4662 1610618 TimTec1_006003 CN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(NC(=O)c3cccc(F)c3)C1=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A20 compound treatment -0.394 -0.57228 -0.4977 -0.421 -0.64737 -0.5536 -0.381 -0.59181 -0.5218 -0.9083 -0.999 3088406 TimTec1_006004 O=C1N(CCc2ccccc2)C(NCCc3ccccc3)c4ccccc14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A21 compound treatment 1.481 1.3027 0.9219 1.792 1.5656 0.9736 1.193 0.98219 0.7928 1.5521 0.9964 3212097 TimTec1_006005 CC1(C)CC(=O)C=C(C1)NCC2NCCc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A22 compound treatment -1.492 -1.6703 -1.4527 -1.262 -1.4884 -1.2729 -1.353 -1.5638 -1.3788 -2.3696 -0.9985 1307924 TimTec1_006006 NCCOc1ccccc1Cc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A23 mock treatment -0.526 -0.70428 -0.6125 -0.718 -0.94437 -0.8076 -0.543 -0.75381 -0.6646 -1.2037 -0.993 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 A24 mock treatment 0.535 0.35672 0.3102 0.394 0.16763 0.1434 0.371 0.16019 0.1412 0.3434 0.9287 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B01 compound treatment 0.563 0.38472 0.3346 1.016 0.78963 0.6702 0.979 0.76819 0.6773 0.9711 0.9617 3212098 TimTec1_006007 CC(C)(C)c1ccc(cc1)C2CC(=O)c3cnc(N)nc3C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B02 compound treatment 2.575 2.3967 1.1982 1.484 1.2576 0.8742 2.03 1.8192 1.0789 1.8194 0.992 3088409 TimTec1_006008 CC1(C)CC(=O)C2=C(C1)N(C(=O)CC2c3cccnc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B03 compound treatment 2.347 2.1687 1.1542 3.044 2.8176 1.2321 1.503 1.2922 0.9193 1.9085 0.9928 3212099 TimTec1_006009 Brc1cccc(c1)C(=O)NCCOC2(CC3CC4CC(C3)C2)C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B04 compound treatment 0.489 0.31072 0.2702 -0.216 -0.44237 -0.3783 0.02 -0.19081 -0.1682 -0.1595 -0.3227 3212100 TimTec1_006010 CC(=O)NC1=NN(C(=O)C)C2(S1)C(=O)N(Cc3ccccc3)c4ccccc42 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B05 compound treatment 1.142 0.96372 0.7848 2.893 2.6666 1.209 3.926 3.7152 1.3889 1.953 0.9757 3088411 TimTec1_006011 COc1cc(OC)cc(c1)C(=O)NCCOC2(CC3CC4CC(C3)C2)C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B06 compound treatment 2.33 2.1517 1.1507 -0.913 -1.1394 -0.9744 0.299 0.088193 0.0778 0.1467 0.0972 3212101 TimTec1_006012 COC(=O)C1C(CC(=CC1=O)Nc2ccc(F)cc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B07 compound treatment 3.59 3.4117 1.3453 1.964 1.7376 1.0208 1.486 1.2752 0.9131 1.8932 0.9862 3088413 TimTec1_006013 O=S(=O)(Nc1ccc2c(c1)oc3ccccc32)N4CCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B08 compound treatment -0.836 -1.0143 -0.8821 -0.672 -0.89837 -0.7683 -0.562 -0.77281 -0.6814 -1.3463 -0.9945 3088482 TimTec1_006014 CCN1C(=O)/C(=C\2/C(=O)N3c4c2cc(OC(=O)c5cccs5)cc4C(=CC3(C)C)C)/SC1=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B09 compound treatment 2.078 1.8997 1.0949 3.468 3.2416 1.2895 3.178 2.9672 1.2969 2.1254 0.9971 3088485 TimTec1_006015 Fc1ccc(cc1)N2CCN(CC2)C(=O)CSc3nnc(c4ccco4)n3CC=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B10 compound treatment 0.632 0.45372 0.3946 0.957 0.73063 0.6249 1.123 0.91219 0.7595 1.0271 0.9692 3212102 TimTec1_006016 CC1Cn2c(nnc2S1)c3cccc(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B11 compound treatment 1.883 1.7047 1.0456 1.361 1.1346 0.8278 1.18 0.96919 0.7868 1.5359 0.9919 3212103 TimTec1_006017 CCCC(=O)C1=C(CC(C)(C)CC1=O)NCCc2ccc(OCC)c(OCC)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B12 compound treatment -0.923 -1.1013 -0.9578 0.065 -0.16137 -0.138 -0.13 -0.34081 -0.3005 -0.8061 -0.7956 3088487 TimTec1_006018 CCOc1cc2CNC(c3cccn3-c2cc1OCC)c4cccc(F)c4F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B13 compound treatment -0.05 -0.22828 -0.1985 0.717 0.49063 0.4196 0.25 0.039193 0.0346 0.1476 0.317 1497125 TimTec1_006019 COC(=O)Cn1c(=O)oc2ccc(Cl)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B14 compound treatment 1.325 1.1467 0.8634 1.849 1.6226 0.9898 1.786 1.5752 1.0119 1.6541 0.9977 3212104 TimTec1_006020 CCOc1ccc(CCN2C(=O)C3C4CC(C=C4)C3C2=O)cc1OCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B15 compound treatment 0.659 0.48072 0.4181 0.152 -0.07437 -0.0636 -0.081 -0.29181 -0.2573 0.0561 0.1134 3212105 TimTec1_006021 Cn1c(=O)cc2-c3ccccc3C(=O)c4c(NS(=O)(=O)c5ccccc5)ccc1c24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B16 compound treatment -0.32 -0.49828 -0.4334 -0.332 -0.55837 -0.4775 -0.305 -0.51581 -0.4548 -0.7885 -0.9992 3088490 TimTec1_006022 COc1cccc(Nc2ncccc2C(=O)Nc3ccc(F)cc3)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B17 compound treatment 0.176 -0.0022825 -0.002 0.889 0.66263 0.5667 0.771 0.56019 0.4939 0.6112 0.8131 3212162 TimTec1_006023 Nc1nonc1c2nc3ccccc3n2CC(=O)N4CCN(CC4)c5ccc(F)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B18 compound treatment 2.19 2.0117 1.1207 0.538 0.31163 0.2665 1.958 1.7472 1.0602 1.413 0.9026 3088492 TimTec1_006024 CC1(C)CC(=O)C(=C(C1)NCc2ccco2)C(NC(=O)c3ccncc3)(C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B19 compound treatment -1.299 -1.4773 -1.2848 -1.075 -1.3014 -1.113 -1.055 -1.2658 -1.116 -2.0287 -0.9977 3212163 TimTec1_006025 Cc1ccc(cc1)C(=O)c2oc3ccccc3c2NC(=O)CCCN4C(=O)c5ccccc5C4=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B20 compound treatment -0.75 -0.92828 -0.8073 -1.072 -1.2984 -1.1104 -0.93 -1.1408 -1.0058 -1.6879 -0.9918 3088494 TimTec1_006026 Clc1ccc(cc1)c2nnc3SC(=C)Cn23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B21 compound treatment 1.658 1.4797 0.9806 2.347 2.1206 1.1098 2.037 1.8262 1.0807 1.8308 0.9986 3212164 TimTec1_006027 CCN(Cc1ccccc1)C(=O)CSc2nc(C)c(Cl)c(C)c2C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B22 compound treatment -0.468 -0.64628 -0.5621 0.368 0.14163 0.1211 0.727 0.51619 0.4551 0.0082 0.0112 3088496 TimTec1_006028 Fc1ccc(cc1)S(=O)(=O)NCCN2CCNC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B23 mock treatment -0.161 -0.33928 -0.2951 0.473 0.24663 0.2109 0.079 -0.13181 -0.1162 -0.1157 -0.3037 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 B24 mock treatment 0.724 0.54572 0.4746 0.221 -0.00537 -0.0046 0.762 0.55119 0.486 0.5519 0.8125 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C01 compound treatment 1.235 1.0567 0.8262 1.51 1.2836 0.8834 1.422 1.2112 0.8891 1.5004 0.9995 3212165 TimTec1_006029 Cc1ccc(cc1Cl)N2CCN(CC2)C(=O)C(c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C02 compound treatment -0.577 -0.75528 -0.6569 -0.251 -0.47737 -0.4083 0.824 0.61319 0.5406 -0.3028 -0.3209 3212166 TimTec1_006030 FC(F)(F)c1ccccc1NC(=O)c2ccc(Cn3cnnn3)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C03 compound treatment -0.849 -1.0273 -0.8934 -0.709 -0.93537 -0.7999 -0.867 -1.0778 -0.9503 -1.5263 -0.9975 3088498 TimTec1_006031 Nc1ccccc1C(=O)Nc2cc(cc(c2)C(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C04 compound treatment 3.53 3.3517 1.3383 3.791 3.5646 1.3271 4.292 4.0812 1.4253 2.3618 0.9995 3212167 TimTec1_006032 CS(=O)(=O)c1nc2ccccc2n1Cc3ccccc3F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C05 compound treatment 1.667 1.4887 0.9834 1.494 1.2676 0.8777 2.631 2.4202 1.2086 1.7723 0.991 3088500 TimTec1_006033 Fc1ccccc1C2CC(=O)Nc3cc4CCCc4cc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C06 compound treatment 0.936 0.75772 0.659 0.805 0.57863 0.4949 0.333 0.12219 0.1077 0.7284 0.8764 3212168 TimTec1_006034 Oc1ccccc1n2cccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C07 compound treatment -0.081 -0.25928 -0.2255 -0.411 -0.63737 -0.5451 -0.327 -0.53781 -0.4742 -0.7187 -0.9496 3212169 TimTec1_006035 Fc1cccc(F)c1CNCC2NCCc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C08 compound treatment -0.056 -0.23428 -0.2038 0.484 0.25763 0.2203 0.298 0.087193 0.0769 0.054 0.1742 3088503 TimTec1_006036 CSC1=NC2(C)CCCCC2c3c1ccc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C09 compound treatment -0.888 -1.0663 -0.9274 0.672 0.44563 0.3811 -1.077 -1.2878 -1.1354 -0.9709 -0.641 3212170 TimTec1_006037 CC(=O)ON1C(C)(C)Cc2noc(N)c2C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C10 compound treatment 0.39 0.21172 0.1841 1.12 0.89363 0.7227 0.721 0.51019 0.4498 0.7833 0.8993 3212171 TimTec1_006038 C(CSc1nnc2c3ccccc3nc(c4ccccc4)n12)Oc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C11 compound treatment -0.093 -0.27128 -0.2359 -0.332 -0.55837 -0.4775 0.246 0.035193 0.031 -0.394 -0.7385 1197164 TimTec1_006039 CC(C)Cc1ccc(cc1)C(C)c2nc3ccccc3[nH]2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C12 compound treatment 0.937 0.75872 0.6599 0.705 0.47863 0.4093 0.254 0.043193 0.0381 0.6393 0.8223 3088505 TimTec1_006040 CCOc1cc(CN)c(cc1OCC)n2cccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C13 compound treatment 0.054 -0.12428 -0.1081 -0.312 -0.53837 -0.4604 0.634 0.42319 0.3731 -0.1128 -0.1873 3088575 TimTec1_006041 Clc1ccc(c2ccccc12)S(=O)(=O)NCC3(CC4CC5CC(C4)C3)C5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C14 compound treatment 0.257 0.078718 0.0685 0.381 0.15463 0.1322 1.737 1.5262 0.9971 0.6916 0.686 1249304 TimTec1_006042 Clc1ccc(NC(=O)NCCc2ccncc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C15 compound treatment 1.18 1.0017 0.8021 0.423 0.19663 0.1682 -0.391 -0.60181 -0.5306 0.2539 0.26 3088578 TimTec1_006043 CCc1nc2c3no[n+]([O-])c3c4no[n+]([O-])c4c2[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C16 compound treatment 0.984 0.80572 0.7007 7.069 6.8426 1.5528 5.714 5.5032 1.5332 2.1863 0.9539 3212172 TimTec1_006044 CCCNC(=O)Cc1nnc[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C17 compound treatment 0.414 0.23572 0.205 0.792 0.56563 0.4837 1.123 0.91219 0.7595 0.8362 0.9054 3088580 TimTec1_006045 Cc1ccc(cc1)C(=O)c2nsc(Cl)c2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C18 compound treatment 0.008 -0.17028 -0.1481 0.415 0.18863 0.1613 0.285 0.074193 0.0654 0.0454 0.1987 3212173 TimTec1_006046 Cn1ccnc1SCc2cc(=O)[nH]c3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C19 compound treatment 0.703 0.52472 0.4564 -0.056 -0.28237 -0.2415 0.394 0.18319 0.1615 0.2173 0.4017 3088582 TimTec1_006047 COC(=O)CC1CC(C)(C)NC(C)(C)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C20 compound treatment 0.255 0.076718 0.0667 0.325 0.09863 0.0844 0.406 0.19519 0.1721 0.1866 0.9194 1686023 TimTec1_006048 CCOC(=O)C1=C(SCC)c2ccc(c3ccccc3)n2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C21 compound treatment -0.237 -0.41528 -0.3612 -0.276 -0.50237 -0.4296 -0.945 -1.1558 -1.0191 -1.0449 -0.8982 3212174 TimTec1_006049 O=C1CC(CC(=O)C1=CNCC2NCCc3ccccc23)c4ccco4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C22 compound treatment 3.095 2.9167 1.2817 0.137 -0.08937 -0.0764 -0.132 -0.34281 -0.3022 0.5214 0.3953 1535965 TimTec1_006050 Brc1ccc(cc1)S(=O)(=O)N2CCNCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C23 mock treatment 0.688 0.50972 0.4433 0.102 -0.12437 -0.1064 0.093 -0.11781 -0.1039 0.1346 0.2878 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 C24 mock treatment 0.762 0.58372 0.5077 0.095 -0.13137 -0.1124 0.543 0.33219 0.2929 0.3973 0.6658 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D01 compound treatment 0.575 0.39672 0.345 3.631 3.4046 1.3091 3.101 2.8902 1.2858 1.6973 0.9091 3088585 TimTec1_006051 C/C(=N\S(=O)(=O)c1ccc(C)cc1)/Nc2ccc(O)c(C)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D02 compound treatment 0.627 0.44872 0.3903 1.491 1.2646 0.8767 0.938 0.72719 0.6412 1.1016 0.9545 3212175 TimTec1_006052 Cn1c(SCSc2nc3n(C)c(=O)n(C)c(=O)c3n2C)nc4n(C)c(=O)n(C)c(=O)c14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D03 compound treatment 2.262 2.0837 1.1364 3.301 3.0746 1.2681 1.657 1.4462 0.9719 1.9494 0.9943 3088587 TimTec1_006053 Cc1ccc(OCc2ccccc2C(=O)Nc3nccs3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D04 compound treatment 0.442 0.26372 0.2294 1.234 1.0076 0.7751 1.314 1.1032 0.8459 1.0683 0.9131 3212176 TimTec1_006054 O=C1N2C(N(Cc3ccccc3)S(=O)(=O)c4ccccc24)c5ccccc15 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D05 compound treatment -0.647 -0.82528 -0.7178 -0.981 -1.2074 -1.0326 -1.103 -1.3138 -1.1584 -1.6793 -0.9822 3088589 TimTec1_006055 Brc1cncc(c1)C(=O)NCCOc2ccc3ccccc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D06 compound treatment 4.309 4.1307 1.4187 4.028 3.8016 1.352 0.533 0.32219 0.2841 1.7637 0.8906 3212177 TimTec1_006056 COC(=O)C1C(CC(=CC1=O)Nc2cc(OC)ccc2OC)c3ccc(OC)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D07 compound treatment -0.165 -0.34328 -0.2986 0.146 -0.08037 -0.0687 0.587 0.37619 0.3317 -0.0206 -0.0455 3212178 TimTec1_006057 CS(=O)(=O)N1CCc2cc(ccc12)S(=O)(=O)Nc3ccc4C(=O)OCc4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D08 compound treatment 3.928 3.7497 1.3822 2.246 2.0196 1.0882 3.742 3.5312 1.3686 2.2165 0.9944 3088591 TimTec1_006058 Cc1ccccc1NC(=O)C2C3N4C(=O)CSC4=NC2(C)Oc5ccccc35 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D09 compound treatment 0.21 0.031718 0.0276 0.025 -0.20137 -0.1722 0.358 0.14719 0.1298 -0.0086 -0.0394 3212179 TimTec1_006059 CC(=C1C(=O)CC(CC1=O)c2ccccc2)NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D10 compound treatment 1.535 1.3567 0.9406 0.568 0.34163 0.2922 2.522 2.3112 1.1881 1.3977 0.9057 3212180 TimTec1_006060 OCCCn1c(cn2c(c(nc12)c3ccccc3)c4ccccc4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D11 compound treatment 2.917 2.7387 1.2554 2.696 2.4696 1.1763 1.321 1.1102 0.8488 1.894 0.9873 1303635 TimTec1_006061 S=C(NCc1ccccc1)N2CCN(Cc3ccc4OCOc4c3)CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D12 compound treatment 0.409 0.23072 0.2007 0.626 0.39963 0.3418 0.497 0.28619 0.2523 0.4589 0.9766 3212181 TimTec1_006062 CCOc1cc2CNC(C3CCCCC3)c4cccn4-c2cc1OCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D13 compound treatment 0.487 0.30872 0.2685 2.031 1.8046 1.0378 2.649 2.4382 1.2119 1.4539 0.8986 3088595 TimTec1_006063 COc1ccc(cc1)C(=O)N(CC(=O)Nc2nn(nc2C(=O)N)c3ccccc3)Cc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D14 compound treatment 1.216 1.0377 0.818 0.737 0.51063 0.4367 0.842 0.63119 0.5565 1.0457 0.9669 3212182 TimTec1_006064 CC(C1CC(=O)N(C1=O)c2ccc(OC(F)(F)F)cc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D15 compound treatment 2.506 2.3277 1.1854 3.25 3.0236 1.2613 2.638 2.4272 1.2099 2.1111 0.9997 3212183 TimTec1_006065 COc1nc(NCCC2=CCCCC2)nc(n1)N3CC4CC(C3)c5cccc(=O)n5C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D16 compound treatment -0.375 -0.55328 -0.4812 -0.733 -0.95937 -0.8205 -0.6 -0.81081 -0.7149 -1.1643 -0.9785 3087442 TimTec1_006066 Oc1cccc(/C=N/N2CCCCC2)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D17 compound treatment 1.05 0.87172 0.7404 1.158 0.93163 0.7407 1.77 1.5592 1.0071 1.4366 0.9887 3212184 TimTec1_006067 CC1=C(C(c2ccc(C)o2)n3c(N1)nc4ccccc34)C(=O)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D18 compound treatment 0.937 0.75872 0.6599 1.08 0.85363 0.7031 0.044 -0.16681 -0.1471 0.702 0.7197 1863683 TimTec1_006068 COc1cccc(CNC2(CC3CC4CC(C3)C2)C4)c1OCc5ccccc5F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D19 compound treatment 1.268 1.0897 0.8402 1.481 1.2546 0.8731 0.944 0.73319 0.6464 1.3624 0.992 3212185 TimTec1_006069 COc1ccc(cc1)C2C3C(SC(=C2C#N)N)C(=O)N(C3=O)c4ccc(Br)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D20 compound treatment -0.029 -0.20728 -0.1803 0.257 0.03063 0.0262 0.5 0.28919 0.255 0.0583 0.1859 3087446 TimTec1_006070 Clc1ccc(CN2COc3ccc(Cl)cc3C2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D21 compound treatment -0.824 -1.0023 -0.8717 -0.989 -1.2154 -1.0394 -0.794 -1.0048 -0.8859 -1.6149 -0.9967 3212186 TimTec1_006071 CN(C(=O)CSc1nc(C)c(C)c(C)c1C#N)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D22 compound treatment -1.574 -1.7523 -1.524 -1.442 -1.6684 -1.4268 0.06 -0.15081 -0.133 -1.7804 -0.8511 1200722 TimTec1_006072 O=C1NCCN1CCNS(=O)(=O)c2ccc3ccccc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D23 mock treatment 0.759 0.58072 0.5051 0.559 0.33263 0.2845 0.565 0.35419 0.3123 0.6361 0.9661 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 D24 mock treatment 0.543 0.36472 0.3172 0.399 0.17263 0.1476 0.524 0.31319 0.2761 0.4278 0.9598 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E01 compound treatment -0.207 -0.38528 -0.3351 -0.738 -0.96437 -0.8248 0.27 0.059193 0.0522 -0.6395 -0.7171 1327534 TimTec1_006073 CCNc1nc(NCC)n2c(SCC(=O)N(c3ccccc3)c4ccccc4)nnc2n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E02 compound treatment 1.549 1.3707 0.9453 1.646 1.4196 0.9291 1.528 1.3172 0.9282 1.6181 1.0 3212187 TimTec1_006074 O=C(NCCc1ccncc1)NC2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E03 compound treatment 0.917 0.73872 0.6425 0.307 0.08063 0.069 0.821 0.61019 0.538 0.7214 0.8579 3087449 TimTec1_006075 CCCn1ncc(C(=O)O)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E04 compound treatment 1.532 1.3537 0.9396 1.402 1.1756 0.8438 2.119 1.9082 1.101 1.6653 0.994 3212246 TimTec1_006076 O=C(CSc1nnc2sc3ccccc3n12)N4CCc5ccccc5C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E05 compound treatment -0.097 -0.27528 -0.2394 -0.355 -0.58137 -0.4972 -0.053 -0.26381 -0.2326 -0.5596 -0.9344 3087451 TimTec1_006077 Cc1ccc(cc1)N2COc3ccc(Cl)cc3C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E06 compound treatment 0.347 0.16872 0.1467 1.006 0.77963 0.6648 1.235 1.0242 0.8118 0.9373 0.8846 3212247 TimTec1_006078 NC1=C(C#N)C(C2=C(O1)c3ccccc3CC2)c4ccccc4Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E07 compound treatment -1.229 -1.4073 -1.2239 -0.862 -1.0884 -0.9308 -0.768 -0.97881 -0.863 -1.7423 -0.9881 3087453 TimTec1_006079 FC(F)(F)c1ccccc1CNCC2NCCc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E08 compound treatment -1.452 -1.6303 -1.4179 -1.545 -1.7714 -1.5149 -1.596 -1.8068 -1.593 -2.613 -0.9989 3212248 TimTec1_006080 Cc1ccc(OCCNC(=O)c2ccccc2N)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E09 compound treatment -0.437 -0.61528 -0.5351 -0.347 -0.57337 -0.4904 -0.336 -0.54681 -0.4821 -0.8704 -0.9989 3087455 TimTec1_006081 Cc1ccc(cc1)c2ccc(CCC(=O)O)n2c3ccccc3C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E10 compound treatment 1.277 1.0987 0.8439 1.006 0.77963 0.6648 1.375 1.1642 0.8708 1.3738 0.9934 3212249 TimTec1_006082 CC(=O)N1CCc2ccccc2C1CNC3=CC(=O)CC(C)(C)C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E11 compound treatment -0.248 -0.42628 -0.3707 -0.045 -0.27137 -0.2321 -0.308 -0.51881 -0.4574 -0.6121 -0.9672 3087457 TimTec1_006083 COC(=O)c1sc(OC)c(c1O)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E12 compound treatment 1.313 1.1347 0.8586 1.477 1.2506 0.8716 1.217 1.0062 0.8038 1.463 0.9994 3212250 TimTec1_006084 Cc1[nH]c2ccccc2c1CCNC3=CC(=O)CC(C)(C)C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E13 compound treatment -0.149 -0.32728 -0.2846 -0.253 -0.47937 -0.41 -0.825 -1.0358 -0.9133 -0.9283 -0.892 3087459 TimTec1_006085 Cc1cc(C)c2c(O)nn(C3CCCC3)c2n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E14 compound treatment 2.305 2.1267 1.1455 3.695 3.4686 1.3164 3.627 3.4162 1.3553 2.2039 0.9974 3212251 TimTec1_006086 NC(=O)CCN1CCn2c1nc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E15 compound treatment 1.333 1.1547 0.8666 0.953 0.72663 0.6214 0.566 0.35519 0.3132 1.0399 0.9357 3212252 TimTec1_006087 Cc1ccc(C)c(c1)N/2C(=O)CS\C2=C(\C#N)/S(=O)(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E16 compound treatment 0.782 0.60372 0.5251 1.915 1.6886 1.0078 1.991 1.7802 1.0689 1.5021 0.9628 1724768 TimTec1_006088 CCCn1c(nc2ccccc12)c3ccc(OC)c(OC)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E17 compound treatment 0.382 0.20372 0.1772 -0.254 -0.48037 -0.4108 0.942 0.73119 0.6447 0.2373 0.3024 1293720 TimTec1_006089 CCc1ccccc1NC(=O)CSc2nc3n(C)c(=O)n(C)c(=O)c3n2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E18 compound treatment 1.846 1.6677 1.0355 2.104 1.8776 1.0556 2.304 2.0932 1.1433 1.8674 0.9991 3212253 TimTec1_006090 CC(C)CC1(NC(C2C1C(=O)N(C(C)C)C2=O)c3ccccc3O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E19 compound treatment 2.385 2.2067 1.1619 2.378 2.1516 1.1162 0.297 0.086193 0.076 1.3592 0.8426 3087463 TimTec1_006091 Clc1cccc(c1)C(=O)N2CCNC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E20 compound treatment 1.038 0.85972 0.7343 1.564 1.3376 0.9021 1.288 1.0772 0.8349 1.4268 0.9965 3087465 TimTec1_006092 O=C1C(=C(N2CCCCC2)c3cc4CCCCc4n13)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E21 compound treatment 1.241 1.0627 0.8288 0.96 0.73363 0.6274 1.477 1.2662 0.9098 1.366 0.9889 3087466 TimTec1_006093 COC(=O)c1cc(=O)nc2sc3ccccc3n12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E22 compound treatment 2.176 1.9977 1.1176 1.415 1.1886 0.8487 1.747 1.5362 1.0002 1.7127 0.9939 1602387 TimTec1_006094 OC(=O)c1cccc(c1)S(=O)(=O)N2CCc3ccccc3C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E23 mock treatment 0.171 -0.0072825 -0.0063 0.362 0.13563 0.116 0.25 0.039193 0.0346 0.0833 0.687 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 E24 mock treatment 0.336 0.15772 0.1372 0.402 0.17563 0.1502 0.338 0.12719 0.1121 0.2307 0.993 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F01 compound treatment 1.555 1.3767 0.9474 1.765 1.5386 0.9657 1.229 1.0182 0.8092 1.5716 0.997 1511411 TimTec1_006095 Cc1ccc2oc(=O)c(CCC(=O)O)nc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F02 compound treatment 3.111 2.9327 1.284 2.562 2.3356 1.1522 4.047 3.8362 1.4014 2.2156 0.9968 3087806 TimTec1_006096 CC(=O)Nc1nonc1c2nc3ccccc3n2Cc4ccccn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F03 compound treatment 0.893 0.71472 0.6216 0.556 0.32963 0.2819 1.065 0.85419 0.7304 0.9433 0.9437 3212254 TimTec1_006097 OCCNC(=O)c1cccc(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F04 compound treatment 2.109 1.9307 1.1022 0.296 0.06963 0.0595 0.502 0.29119 0.2567 0.819 0.7227 3212255 TimTec1_006098 Fc1ccccc1Cn2cnc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F05 compound treatment -0.767 -0.94528 -0.8221 -0.3 -0.52637 -0.4502 -0.307 -0.51781 -0.4565 -0.9981 -0.9574 3087807 TimTec1_006099 COc1ccccc1NC(=O)c2ccccc2NS(=O)(=O)N3CCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F06 compound treatment 2.532 2.3537 1.1903 1.965 1.7386 1.021 2.361 2.1502 1.1555 1.9438 0.9979 3212256 TimTec1_006100 CCOC(=O)C1C(CC(=CC1=O)Nc2ccc(cc2)C(F)(F)F)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F07 compound treatment -1.171 -1.3493 -1.1735 0.515 0.28863 0.2468 -0.619 -0.82981 -0.7316 -0.9574 -0.6816 3212257 TimTec1_006101 O=C(N1CCc2ccccc2C1)c3ccccc3C(=O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F08 compound treatment 0.285 0.10672 0.0928 0.208 -0.01837 -0.0157 0.389 0.17819 0.1571 0.1352 0.7383 3212258 TimTec1_006102 CC12CCC3C(CCC4CCCCC43C)C2C/C(=C\c5ccc[nH]5)/C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F09 compound treatment 0.543 0.36472 0.3172 1.457 1.2306 0.8644 0.91 0.69919 0.6165 1.0381 0.9369 3087808 TimTec1_006103 CCc1c2C(=O)CCCc2nn1c3cc(Cl)ccc3OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F10 compound treatment -1.072 -1.2503 -1.0874 -1.214 -1.4404 -1.2318 -0.942 -1.1528 -1.0164 -1.9258 -0.9968 3087809 TimTec1_006104 C/C=C/C1OC23CCCCC3C(C#N)(C(=N)O2)C1(C#N)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F11 compound treatment 0.698 0.51972 0.452 0.566 0.33963 0.2905 0.404 0.19319 0.1703 0.527 0.935 3212259 TimTec1_006105 FC(F)(F)c1nnc2ccc(nn12)n3ccnc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F12 compound treatment 0.46 0.28172 0.245 0.781 0.55463 0.4743 0.315 0.10419 0.0919 0.4684 0.8646 3087810 TimTec1_006106 COC(=O)CC1=NN(C(=O)C1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F13 compound treatment 2.226 2.0477 1.1286 2.374 2.1476 1.1154 2.734 2.5232 1.227 2.004 0.9991 3212260 TimTec1_006107 COC(=O)C1C(=CN(CCc2ccccc2)C=C1C(=O)OC)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F14 compound treatment 1.752 1.5737 1.0089 3.07 2.8436 1.236 2.772 2.5612 1.2336 2.0083 0.9958 3212261 TimTec1_006108 Clc1cccc(NC(=S)NC2(CC3CC4CC(C3)C2)C4)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F15 compound treatment 3.39 3.2117 1.3212 4.217 3.9906 1.3703 4.477 4.2662 1.4421 2.3866 0.9994 3212262 TimTec1_006109 COc1ccc(CCNc2nc(Cl)nc(n2)N3CC4CC(C3)c5cccc(=O)n5C4)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F16 compound treatment -0.474 -0.65228 -0.5673 0.472 0.24563 0.2101 0.35 0.13919 0.1227 -0.1354 -0.2193 3087811 TimTec1_006110 CC1CCCCN1C(=S)NCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F17 compound treatment 1.622 1.4437 0.9692 1.814 1.5876 0.9799 0.936 0.72519 0.6394 1.4945 0.9836 3087812 TimTec1_006111 CC(=O)Oc1cc(OC(=O)C)c(cc1Cl)C2(C)CC(C)(C)c3cc(Cl)c(OC(=O)C)cc3O2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F18 compound treatment 0.83 0.65172 0.5668 1.575 1.3486 0.9058 2.359 2.1482 1.1551 1.5171 0.9641 3212263 TimTec1_006112 COc1cccc(c1)C2C(=C(C)Nc3nc4ccccc4n23)C(=O)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F19 compound treatment 0.602 0.42372 0.3685 1.193 0.96663 0.7568 1.644 1.4332 0.9677 1.2084 0.9422 3212264 TimTec1_006113 FC(F)(F)COC(=O)C1CCCCC1C(=O)NCC2(CC3CC4CC(C3)C2)C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F20 compound treatment -0.964 -1.1423 -0.9935 -0.056 -0.28237 -0.2415 1.987 1.7762 1.0678 -0.0965 -0.0653 3087813 TimTec1_006114 Clc1ccc(CCN2COc3ccc(Cl)cc3C2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F21 compound treatment 2.096 1.9177 1.0991 1.909 1.6826 1.0062 0.204 -0.006807 -0.006 1.2121 0.8134 3087814 TimTec1_006115 CCCN(CCC)S(=O)(=O)c1ccc(OC)c2ncccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F22 compound treatment -0.818 -0.99628 -0.8665 -0.558 -0.78437 -0.6708 -0.857 -1.0678 -0.9415 -1.4311 -0.9906 3212265 TimTec1_006116 CCOC(=O)c1nnn(c1C)c2cccnc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F23 mock treatment 0.429 0.25072 0.2181 0.419 0.19263 0.1647 0.528 0.31719 0.2797 0.3825 0.9781 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 F24 mock treatment -0.123 -0.30128 -0.262 0.494 0.26763 0.2289 0.055 -0.15581 -0.1374 -0.0984 -0.2632 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G01 compound treatment -0.577 -0.75528 -0.6569 -0.866 -1.0924 -0.9342 -0.926 -1.1368 -1.0023 -1.4973 -0.9854 1567525 TimTec1_006117 Ic1ccc(cc1)N(Cc2nnc3CCCCCn23)C(=O)Nc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G02 compound treatment 2.315 2.1367 1.1476 3.365 3.1386 1.2765 6.15 5.9392 1.5587 2.2995 0.9917 3087815 TimTec1_006118 Fc1ccccc1C(=O)N2C=Cc3ccccc3C2C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G03 compound treatment -0.508 -0.68628 -0.5969 -0.689 -0.91537 -0.7828 -0.069 -0.27981 -0.2467 -0.939 -0.9253 3212266 TimTec1_006119 Cc1[nH]c2ccccc2c1CCNC(=O)NC(=O)c3ccc(cc3)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G04 compound treatment -0.935 -1.1133 -0.9682 -0.421 -0.64737 -0.5536 1.25 1.0392 0.8185 -0.4061 -0.2936 3087816 TimTec1_006120 CCOC(=O)c1oc2ccc(Cl)cc2c1NC(=O)CCCN3C(=O)c4ccccc4C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G05 compound treatment 0.216 0.037718 0.0328 1.622 1.3956 0.9214 1.111 0.90019 0.7536 0.986 0.828 3212267 TimTec1_006121 COCc1cc(C)nc2sc(C(=O)OC)c(n3cccc3)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G06 compound treatment 0.082 -0.096282 -0.0837 2.519 2.2926 1.1441 0.143 -0.067807 -0.0598 0.5777 0.5029 3212268 TimTec1_006122 Cc1cnc-2c(c1)/C(=N\c3ccccc3)/c4ccccc42 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G07 compound treatment 0.026 -0.15228 -0.1324 0.377 0.15063 0.1288 0.565 0.35419 0.3123 0.1782 0.4911 3087817 TimTec1_006123 CN(C)S(=O)(=O)c1cc(C(=O)NCCc2c(C)n(C)c3ccccc23)c(Cl)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G08 compound treatment 0.976 0.79772 0.6938 0.824 0.59763 0.5111 1.067 0.85619 0.7314 1.1179 0.9891 3212269 TimTec1_006124 CC(=O)N1C(CC(=O)C(C1c2ccccc2)c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G09 compound treatment -0.936 -1.1143 -0.9691 -1.644 -1.8704 -1.5996 -0.96 -1.1708 -1.0323 -2.079 -0.9732 3212270 TimTec1_006125 C(c1ccccc1)n2ncc3c4nc(nn4cnc23)c5ccncc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G10 compound treatment 2.393 2.2147 1.1635 4.406 4.1796 1.3876 3.226 3.0152 1.3037 2.2255 0.9974 3087818 TimTec1_006126 COc1ccc(cc1)C(=O)c2coc3ccc(O)c(CN4CCCC4)c23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G11 compound treatment -0.929 -1.1073 -0.963 -1.386 -1.6124 -1.3789 -0.972 -1.1828 -1.0429 -1.9542 -0.9875 3212271 TimTec1_006127 CC1(C)Cc2ccccc2C(=N1)c3sc4nc(cc(c4c3N)C(F)(F)F)c5cccs5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G12 compound treatment -0.745 -0.92328 -0.803 -1.097 -1.3234 -1.1318 -1.035 -1.2458 -1.0984 -1.7512 -0.9895 3087819 TimTec1_006128 CCOC(=O)C1(C2C1(C)C(=O)c3ccc(Br)cc3)C(=O)OC2(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G13 compound treatment 0.107 -0.071282 -0.062 -0.161 -0.38737 -0.3313 0.023 -0.18781 -0.1656 -0.3227 -0.8592 3212272 TimTec1_006129 CC(C)n1nc(O)c2c(C)cc(C)nc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G14 compound treatment 8.246 8.0677 1.6358 9.662 9.4356 1.6428 11.774 11.563 1.7475 2.9019 0.9995 3087821 TimTec1_006130 C1COc2cc(/N=C/3\CCCCCN3)ccc2O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G15 compound treatment 1.265 1.0867 0.8389 1.711 1.4846 0.9494 2.131 1.9202 1.1038 1.6698 0.9937 3212330 TimTec1_006131 CCN1C(=C(C(=O)OC)/C(=C/c2ccc(OC)cc2)/C1=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G16 compound treatment -0.598 -0.77628 -0.6751 1.51 1.2836 0.8834 1.769 1.5582 1.0068 0.7015 0.4677 3212331 TimTec1_006132 CCOc1nc(NC(=O)NS(=O)(=O)c2cccc(Cl)c2)nc(n1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G17 compound treatment -0.855 -1.0333 -0.8987 -0.263 -0.48937 -0.4185 0.198 -0.012807 -0.0113 -0.767 -0.7736 1578073 TimTec1_006133 Cn1c(SCc2ccc(F)cc2)nc3n(C)c(=O)n(C)c(=O)c13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G18 compound treatment -0.061 -0.23928 -0.2081 -0.867 -1.0934 -0.9351 -0.103 -0.31381 -0.2767 -0.8198 -0.8221 3212332 TimTec1_006134 FC(F)(F)COC(=O)C1CCCCC1C(=O)NCCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G19 compound treatment 0.505 0.32672 0.2842 -0.619 -0.84537 -0.723 -0.755 -0.96581 -0.8515 -0.745 -0.6463 3087826 TimTec1_006135 COc1cccc(c1)C(=O)NN2C(CC(=O)N)C(=O)N(C2=S)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G20 compound treatment 0.944 0.76572 0.666 1.133 0.90663 0.729 0.875 0.66419 0.5856 1.1434 0.9961 3212333 TimTec1_006136 COC(=O)C1CCCNC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G21 compound treatment -1.133 -1.3113 -1.1404 -1.679 -1.9054 -1.6295 -1.658 -1.8688 -1.6477 -2.5505 -0.9875 3212334 TimTec1_006137 CCc1ccc(cc1)C2NCc3ccccc3-n4cccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G22 compound treatment 0.449 0.27072 0.2354 1.892 1.6656 1.0016 1.618 1.4072 0.9591 1.268 0.9014 3087829 TimTec1_006138 CCOC(=O)C1CC(=NO1)CC2OCCO2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G23 mock treatment 0.488 0.30972 0.2694 0.437 0.21063 0.1801 0.549 0.33819 0.2982 0.4317 0.9803 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 G24 mock treatment 0.106 -0.072282 -0.0629 0.081 -0.14537 -0.1243 -0.205 -0.41581 -0.3666 -0.3197 -0.8153 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H01 compound treatment 0.69 0.51172 0.445 1.333 1.1066 0.8167 3.114 2.9032 1.2877 1.4719 0.9266 3212335 TimTec1_006139 CCC(=O)C1=C(CCCC1=O)NCCc2c(C)[nH]c3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H02 compound treatment 2.099 1.9207 1.0998 0.822 0.59563 0.5094 1.559 1.3482 0.9391 1.4713 0.9595 3087831 TimTec1_006140 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCN(CC3)C(=S)NC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H03 compound treatment 1.755 1.5767 1.0098 0.93 0.70363 0.6018 1.747 1.5362 1.0002 1.5079 0.977 3212336 TimTec1_006141 Clc1ccc(cc1Cl)S(=O)(=O)N2CCCC2C(=O)N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H04 compound treatment -0.349 -0.52728 -0.4586 -0.932 -1.1584 -0.9907 -0.918 -1.1288 -0.9952 -1.4113 -0.9554 3087877 TimTec1_006142 CN(c1ccccc1)c2nc(nc(n2)n3ccnc3)n4ccnc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H05 compound treatment -0.816 -0.99428 -0.8647 -1.049 -1.2754 -1.0907 -0.213 -0.42381 -0.3737 -1.3447 -0.9331 3087880 TimTec1_006143 COC(=O)/C=C/CSc1nnc(o1)c2ccc(Cl)cc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H06 compound treatment 0.061 -0.11728 -0.102 -0.07 -0.29637 -0.2535 0.056 -0.15481 -0.1365 -0.284 -0.93 3212337 TimTec1_006144 CCOC(=O)C1C(CC(=CC1=O)Nc2sc3CCCCc3c2C#N)c4cccc(OC)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H07 compound treatment 1.158 0.97972 0.7922 1.965 1.7386 1.021 0.742 0.53119 0.4683 1.3172 0.9583 3087882 TimTec1_006145 CCc1ccc(OCC(=O)Nc2ccc3C(=O)OCc3c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H08 compound treatment 1.513 1.3347 0.9331 1.594 1.3676 0.9122 2.042 1.8312 1.0819 1.69 0.997 3212338 TimTec1_006146 Cc1nc2ccccc2nc1CSc3nnc(Cc4ccccc4)n3c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H09 compound treatment 2.5 2.3217 1.1843 2.525 2.2986 1.1452 1.695 1.4842 0.984 1.9131 0.9969 3087884 TimTec1_006147 CCCCc1c2C(=O)CC(Cc2nn1c3ccccc3F)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H10 compound treatment -0.4 -0.57828 -0.5029 -0.436 -0.66237 -0.5665 -0.39 -0.60081 -0.5297 -0.9233 -0.9988 3212339 TimTec1_006148 COC1OC2COC(C2O)C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H11 compound treatment 2.169 1.9907 1.116 3.333 3.1066 1.2723 2.744 2.5332 1.2287 2.0883 0.9985 1214251 TimTec1_006149 CC(O)Cn1c(O)cc(C)c(C#N)c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H12 compound treatment 1.354 1.1757 0.8748 1.175 0.94863 0.7486 1.304 1.0932 0.8417 1.4233 0.9979 3212340 TimTec1_006150 Oc1ccccc1N2CCN(CC2)C(=S)NCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H13 compound treatment 0.579 0.40072 0.3485 1.302 1.0756 0.804 2.397 2.1862 1.163 1.3369 0.9181 3212341 TimTec1_006151 CCN(CC)C(=O)NC(=O)c1c(C)cc(Cl)nc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H14 compound treatment 1.253 1.0747 0.8339 2.592 2.3656 1.1577 2.352 2.1412 1.1536 1.8159 0.9897 1411377 TimTec1_006152 CN(C1CCCCC1)C(=S)NCCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H15 compound treatment 2.802 2.6237 1.2372 1.353 1.1266 0.8247 1.613 1.4022 0.9575 1.7432 0.9857 3212342 TimTec1_006153 COC(=O)C1=CN(CCOC2(CC3CC4CC(C3)C2)C4)C=C(C1c5cccc(F)c5)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H16 compound treatment 0.237 0.058718 0.0511 0.457 0.23063 0.1972 -0.629 -0.83981 -0.7404 -0.2841 -0.37 1662088 TimTec1_006154 CC1CCCCN1C(=S)NCCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H17 compound treatment 3.571 3.3927 1.3431 2.987 2.7606 1.2236 3.759 3.5482 1.3706 2.2732 0.9988 3212343 TimTec1_006155 Sc1nc(c(c2ccccc2)n1CC(=O)c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H18 compound treatment 0.938 0.75972 0.6607 0.252 0.02563 0.0219 1.292 1.0812 0.8366 0.8772 0.8226 3087889 TimTec1_006156 Cc1cc2nc([nH]c2cc1C)S(=O)(=O)Cc3cccc(c3)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H19 compound treatment 0.663 0.48472 0.4216 0.342 0.11563 0.0989 -0.306 -0.51681 -0.4557 0.0374 0.0595 3212344 TimTec1_006157 CCc1nc(N2CCCCC2)c3sc(=S)n(c4ccccc4)c3n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H20 compound treatment 0.286 0.10772 0.0937 0.109 -0.11737 -0.1004 0.034 -0.17681 -0.1559 -0.0939 -0.4519 3212345 TimTec1_006158 N#Cc1nc(nc(n1)N2CCCC2)N(c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H21 compound treatment 2.105 1.9267 1.1012 1.941 1.7146 1.0147 1.076 0.86519 0.736 1.6466 0.9868 3087892 TimTec1_006159 CN(C)c1nc(Oc2ccc(O)nn2)nc(n1)N3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H22 compound treatment 1.252 1.0737 0.8335 1.513 1.2866 0.8845 1.041 0.83019 0.7179 1.4063 0.9963 3212346 TimTec1_006160 CCOc1ccc(CC(=C2C(=O)CC(C)(C)CC2=O)Nc3ccccc3O)cc1OCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H23 mock treatment 0.693 0.51472 0.4477 0.601 0.37463 0.3204 0.678 0.46719 0.4119 0.6813 0.9908 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 H24 mock treatment 0.366 0.18772 0.1633 0.579 0.35263 0.3016 0.413 0.20219 0.1783 0.3713 0.9607 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I01 compound treatment 1.672 1.4937 0.9849 1.839 1.6126 0.987 1.383 1.1722 0.8739 1.643 0.9985 1646660 TimTec1_006161 CC1(C)CC(CC(C)(C)N1)NC(=O)NC2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I02 compound treatment 1.741 1.5627 1.0057 3.086 2.8596 1.2383 3.333 3.1222 1.3183 2.0567 0.9938 3212347 TimTec1_006162 CCOC(=O)C1CCCc2c1[nH]c3ccc(cc23)C(=O)OCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I03 compound treatment 2.074 1.8957 1.0939 1.893 1.6666 1.0019 0.746 0.53519 0.4719 1.4825 0.9523 3212348 TimTec1_006163 CCCS(=O)(=O)c1c(C(=O)c2ccc(F)cc2)n3ccc(CC)cc3c1S(=O)(=O)CCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I04 compound treatment 0.739 0.56072 0.4877 1.866 1.6396 0.9945 1.971 1.7602 1.0636 1.4698 0.9571 1516298 TimTec1_006164 CCOC(=O)c1c(CC(C#N)(c2ccccc2)c3ccccc3)oc4ccc(OC)cc14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I05 compound treatment 1.759 1.5807 1.011 0.046 -0.18037 -0.1543 2.471 2.2602 1.178 1.1748 0.753 3212349 TimTec1_006165 Cc1cc(C)c2c(c(sc2n1)C(=O)Oc3ccccc3)n4cccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I06 compound treatment -1.316 -1.4943 -1.2996 -1.424 -1.6504 -1.4114 -1.32 -1.5308 -1.3497 -2.3445 -0.9994 3087896 TimTec1_006166 Cc1ccc(cc1)c2ccc(N)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I07 compound treatment 0.017 -0.16128 -0.1403 0.342 0.11563 0.0989 -0.153 -0.36381 -0.3208 -0.2091 -0.5747 3087898 TimTec1_006167 CN(C1CCN(C)CC1)C(=O)c2ccccc2F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I08 compound treatment 1.397 1.2187 0.8913 0.263 0.03663 0.0313 1.453 1.2422 0.9009 1.0528 0.8305 1801410 TimTec1_006168 CCC(Sc1ncccn1)C(=O)Nc2cc(C)on2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I09 compound treatment -1.354 -1.5323 -1.3326 -0.39 -0.61637 -0.5271 0.189 -0.021807 -0.0192 -1.0848 -0.7569 3087935 TimTec1_006169 FC(F)(F)c1nc2sc3ccccc3n2c(=N)c1C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I10 compound treatment 2.064 1.8857 1.0915 3.76 3.5336 1.3237 2.022 1.8112 1.0769 2.0162 0.9953 3087938 TimTec1_006170 Cc1nc(Cl)c2sc(=S)n(c3ccccc3)c2n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I11 compound treatment 0.16 -0.018282 -0.0159 0.036 -0.19037 -0.1628 -0.052 -0.26281 -0.2317 -0.237 -0.8354 3212350 TimTec1_006171 Cc1cc(NC(=O)C2CC(=O)OC2c3ccccc3)no1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I12 compound treatment 0.617 0.43872 0.3816 0.693 0.46663 0.3991 0.548 0.33719 0.2973 0.6223 0.9924 3212351 TimTec1_006172 CC1(C)CC(=O)c2cnc(NC3OC(=O)c4ccccc34)nc2C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I13 compound treatment 0.581 0.40272 0.3502 0.731 0.50463 0.4316 0.989 0.77819 0.6861 0.8475 0.9598 1875964 TimTec1_006173 CSc1nc2n(ncc2c(=O)n1N)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I14 compound treatment 1.273 1.0947 0.8423 2.046 1.8196 1.0415 2.897 2.6862 1.2543 1.8118 0.9873 3212352 TimTec1_006174 Fc1ccccc1N2CCN(CC2)C(=O)c3cc4cccc(CC=C)c4oc3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I15 compound treatment 2.831 2.6527 1.2419 3.598 3.3716 1.3052 2.374 2.1632 1.1583 2.1393 0.9988 3087941 TimTec1_006175 COc1ccc(cc1OC)C2NCC3(C)CN2CC(C)C3O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I16 compound treatment 0.777 0.59872 0.5207 3.604 3.3776 1.3059 3.679 3.4682 1.3614 1.8406 0.9405 3212353 TimTec1_006176 COc1ccc(OC)c2C(=O)NC(C)(C)Cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I17 compound treatment 0.731 0.55272 0.4807 0.027 -0.19937 -0.1705 1.779 1.5682 1.0098 0.7621 0.6737 3087943 TimTec1_006177 Cc1nc(c(C)s1)c2c[nH]c3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I18 compound treatment 0.939 0.76072 0.6616 1.306 1.0796 0.8056 1.486 1.2752 0.9131 1.3743 0.9917 1418925 TimTec1_006178 Cc1c(C#N)c(=O)n(nc1C(=O)NN)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I19 compound treatment 0.968 0.78972 0.6868 0.844 0.61763 0.5282 0.905 0.69419 0.6121 1.0549 0.9944 3087945 TimTec1_006179 CCOc1cc(NC(=O)c2ccc(OC)cc2)c(C#N)cc1OCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I20 compound treatment 0.924 0.74572 0.6486 0.536 0.30963 0.2648 0.667 0.45619 0.4022 0.7595 0.9403 3212354 TimTec1_006180 OC(=O)c1cc2nc(cc(n2n1)C(F)(F)F)C3CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I21 compound treatment 1.527 1.3487 0.9379 1.94 1.7136 1.0145 0.865 0.65419 0.5768 1.4602 0.9753 3212355 TimTec1_006181 CCOC(=O)c1c(C)nc2-c3ccccc3C(=O)c2c1c4ccc(OC)c(OC)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I22 compound treatment 3.284 3.1057 1.3076 2.014 1.7876 1.0336 2.725 2.5142 1.2254 2.0591 0.9954 3087948 TimTec1_006182 Cc1nn(C(=O)c2ccc(cc2)C(C)(C)C)c(N)c1c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I23 mock treatment 0.153 -0.025282 -0.022 0.113 -0.11337 -0.097 0.179 -0.031807 -0.028 -0.0849 -0.8215 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 I24 mock treatment 0.527 0.34872 0.3033 0.636 0.40963 0.3503 0.338 0.12719 0.1121 0.4421 0.9273 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J01 compound treatment 1.039 0.86072 0.7348 1.178 0.95163 0.75 1.182 0.97119 0.7877 1.312 0.9996 3212356 TimTec1_006183 O=c1[nH]c2ccc(cc2s1)S(=O)(=O)N3CCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J02 compound treatment 3.504 3.3257 1.3352 3.677 3.4506 1.3144 2.341 2.1302 1.1513 2.1944 0.9979 3087950 TimTec1_006184 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCN(CC3)C(=S)NC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J03 compound treatment 1.737 1.5587 1.0045 2.358 2.1316 1.1121 3.429 3.2182 1.3308 1.9904 0.9931 3212357 TimTec1_006185 Nn1c(S)nnc1C(O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J04 compound treatment 1.137 0.95872 0.7825 0.657 0.43063 0.3683 0.877 0.66619 0.5874 1.0035 0.9599 3212416 TimTec1_006186 Cc1ccc(NC(=O)NC(NC(=O)Cc2ccccc2)(C(F)(F)F)C(F)(F)F)cc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J05 compound treatment -0.183 -0.36128 -0.3142 0.225 -0.00137 -0.0012 -1.457 -1.6678 -1.4705 -1.0311 -0.6857 3087952 TimTec1_006187 Cc1ccc(o1)C(=O)CSc2nnc(c3cccs3)n2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J06 compound treatment 2.11 1.9317 1.1024 1.14 0.91363 0.7323 2.482 2.2712 1.1802 1.7407 0.9816 1171228 TimTec1_006188 CN(CCc1ccccn1)C(=S)Nc2ccc(Cl)cc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J07 compound treatment -0.404 -0.58228 -0.5064 -0.556 -0.78237 -0.6691 0.054 -0.15681 -0.1383 -0.7585 -0.8919 3087954 TimTec1_006189 CN(C)c1ccc(cc1)C(N2CCOCC2)P(=O)(c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J08 compound treatment 1.267 1.0887 0.8398 1.433 1.2066 0.8555 1.78 1.5692 1.0101 1.5619 0.9964 3212417 TimTec1_006190 CC(C)C1OC(OCC1(C)C)c2cccc(NC(=O)c3ccc(F)cc3)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J09 compound treatment 2.406 2.2277 1.1661 2.9 2.6736 1.2101 1.202 0.99119 0.7969 1.832 0.985 3212418 TimTec1_006191 CCOc1ccc(CCNC2=C(C(=O)CC)C(=O)CC(C2)c3ccccc3)cc1OCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J10 compound treatment -0.677 -0.85528 -0.7438 -1.008 -1.2344 -1.0557 -0.139 -0.34981 -0.3084 -1.217 -0.9166 3087957 TimTec1_006192 Cc1nc(SCC(=O)NCc2ccc(Cl)cc2)c(C#N)c(C)c1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J11 compound treatment 1.722 1.5437 1.0001 1.689 1.4626 0.9426 0.348 0.13719 0.121 1.1915 0.8636 3212419 TimTec1_006193 CCC(CC)NS(=O)(=O)c1cccc(c1)C(=O)NCCOc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J12 compound treatment -0.352 -0.53028 -0.4612 -0.097 -0.32337 -0.2766 -0.706 -0.91681 -0.8083 -0.8926 -0.9194 3087958 TimTec1_006194 NC(Cn1ccnc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J13 compound treatment 0.433 0.25472 0.2215 0.463 0.23663 0.2024 0.576 0.36519 0.322 0.4306 0.9785 3087960 TimTec1_006195 Cc1cc(Cl)nc(Cl)c1C(=O)NC(=O)NC(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J14 compound treatment 1.932 1.7537 1.0585 2.063 1.8366 1.0457 1.053 0.84219 0.7241 1.633 0.9868 3212420 TimTec1_006196 Cc1ccc(NC(=S)Nc2ccc(cc2)N3CCOCC3)cc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J15 compound treatment 2.577 2.3987 1.1985 0.677 0.45063 0.3854 3.388 3.1772 1.3255 1.6798 0.9189 3212421 TimTec1_006197 Cc1nc2cccc(C(=O)N3CCN(CC3)c4ccccc4)c2o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J16 compound treatment 0.301 0.12272 0.1067 1.489 1.2626 0.876 2.476 2.2652 1.179 1.2481 0.8475 3087985 TimTec1_006198 COc1ccc(OCc2nc(N)nc(Nc3ccc(C)cc3)n2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J17 compound treatment 0.184 0.0057175 0.005 0.444 0.21763 0.1861 -0.706 -0.91681 -0.8083 -0.3564 -0.4296 3212422 TimTec1_006199 CC(C)OC(=O)C1CC=CCC1C(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J18 compound treatment 0.127 -0.051282 -0.0446 1.875 1.6486 0.997 1.523 1.3122 0.9264 1.0847 0.7966 3087987 TimTec1_006200 Cc1cc(nn1CC(=O)Nc2ccc(CC#N)cc2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J19 compound treatment 0.296 0.11772 0.1024 0.517 0.29063 0.2486 0.021 -0.18981 -0.1673 0.106 0.3347 3212423 TimTec1_006201 CCc1nc(N2CCc3ccccc23)c4sc(=S)n(c5ccccc5)c4n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J20 compound treatment 2.173 1.9947 1.1169 2.333 2.1066 1.1069 1.286 1.0752 0.8341 1.7655 0.9918 3212424 TimTec1_006202 Cc1cc(C=C2C(=O)OC(C)(OC2=O)C(C)(C)C)c(C)n1c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J21 compound treatment 2.279 2.1007 1.1401 2.314 2.0876 1.1029 1.234 1.0232 0.8114 1.7634 0.9897 3087990 TimTec1_006203 COc1ccc(cc1)C2(CNC(=O)c3ccco3)CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J22 compound treatment -1.325 -1.5033 -1.3074 -0.47 -0.69637 -0.5956 0.41 0.19919 0.1756 -0.9973 -0.689 3212425 TimTec1_006204 OC(=O)CC(C(=O)O)c1ccc(F)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J23 mock treatment 0.719 0.54072 0.4703 0.455 0.22863 0.1955 0.342 0.13119 0.1157 0.4512 0.8639 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 J24 mock treatment 0.603 0.42472 0.3694 0.379 0.15263 0.1305 0.161 -0.049807 -0.0439 0.2633 0.6678 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K01 compound treatment 0.753 0.57472 0.4998 0.221 -0.00537 -0.0046 1.01 0.79919 0.7013 0.6908 0.8022 3087991 TimTec1_006205 CC1CCc2nc(SC3CC(=O)C4OCC3O4)nc(c2C1)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K02 compound treatment 2.255 2.0767 1.1349 3.059 2.8326 1.2343 3.911 3.7002 1.3873 2.1688 0.9966 3212426 TimTec1_006206 CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C)c3n2)s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K03 compound treatment -0.674 -0.85228 -0.7412 -0.562 -0.78837 -0.6742 -0.491 -0.70181 -0.6188 -1.1745 -0.9973 3087993 TimTec1_006207 C=CCNC(=O)c1scc2OCCOc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K04 compound treatment 1.893 1.7147 1.0483 4.322 4.0956 1.38 3.67 3.4592 1.3603 2.1874 0.9928 3212427 TimTec1_006208 Brc1cccc(c1)C2CC(=O)Oc3c2c(=O)oc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K05 compound treatment 1.4 1.2217 0.8924 1.339 1.1126 0.8191 0.185 -0.025807 -0.0228 0.975 0.8048 3087996 TimTec1_006209 CC(C)COC(=O)n1n[n+]([O-])c2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K06 compound treatment 2.988 2.8097 1.2661 2.472 2.2456 1.135 3.435 3.2242 1.3316 2.1551 0.9978 3212428 TimTec1_006210 COc1ccccc1n2c(cn3c2nc4n(C)c(=O)n(C)c(=O)c43)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K07 compound treatment 0.405 0.22672 0.1972 0.733 0.50663 0.4333 0.864 0.65319 0.5759 0.6965 0.9322 3087998 TimTec1_006211 O=C(NCc1ccco1)c2scc3OCCOc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K08 compound treatment 0.778 0.59972 0.5216 1.68 1.4536 0.9398 1.612 1.4012 0.9571 1.3963 0.9702 3212429 TimTec1_006212 OC(=O)CCN1C(=O)c2ccncc2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K09 compound treatment -1.124 -1.3023 -1.1326 -1.123 -1.3494 -1.154 -1.239 -1.4498 -1.2783 -2.0582 -0.9985 3088000 TimTec1_006213 CC1(C)OC(C)(C)/C(=C/c2c(Cl)cccc2Cl)/C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K10 compound treatment -0.796 -0.97428 -0.8473 -0.022 -0.24837 -0.2124 -0.247 -0.45781 -0.4036 -0.8449 -0.878 1872861 TimTec1_006214 CC(=O)N(CCc1ccc(C)[n+]([O-])c1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K11 compound treatment -1.24 -1.4183 -1.2335 -0.931 -1.1574 -0.9898 -1.161 -1.3718 -1.2095 -1.9819 -0.9954 3212430 TimTec1_006215 CN(C(=O)c1cc2nc(cc(n2n1)C(F)(F)F)c3ccco3)c4ccc(OC(F)(F)F)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K12 compound treatment -0.925 -1.1033 -0.9595 -0.803 -1.0294 -0.8803 -0.863 -1.0738 -0.9468 -1.6089 -0.9993 3088002 TimTec1_006216 OCCN1CCN(CC1)c2c(c3ccccc3)c4cc(Cl)ccc4[nH]c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K13 compound treatment 2.484 2.3057 1.1813 2.558 2.3316 1.1514 3.538 3.3272 1.3445 2.123 0.9976 3212431 TimTec1_006217 CC1CN(C)C(C)CC1n2nc(O)cc2N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K14 compound treatment -0.217 -0.39528 -0.3438 1.0 0.77363 0.6616 0.848 0.63719 0.5618 0.5079 0.544 3088004 TimTec1_006218 OC1(CCCCC1)C(=O)/C=C/c2ccc(Cl)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K15 compound treatment -0.244 -0.42228 -0.3673 -0.268 -0.49437 -0.4228 -0.14 -0.35081 -0.3093 -0.6347 -0.9921 3212432 TimTec1_006219 CC1CCCC(C)N1C(=O)c2scc3OCCOc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K16 compound treatment -0.508 -0.68628 -0.5969 1.144 0.91763 0.7342 0.049 -0.16181 -0.1427 -0.0031 -0.0032 3212433 TimTec1_006220 FC(F)(F)c1ccc(cc1)C(=O)Nc2ccccc2NC(=O)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K17 compound treatment 0.391 0.21272 0.185 0.548 0.32163 0.2751 0.696 0.48519 0.4278 0.5126 0.9472 1594831 TimTec1_006221 c1[nH]c2ccccc2c1c3csc(n3)c4ccncc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K18 compound treatment 2.973 2.7947 1.2639 1.946 1.7196 1.0161 2.615 2.4042 1.2056 2.0124 0.9959 3212434 TimTec1_006222 CC(C)Nc1nc(nc(n1)N2CC3CC(C2)c4cccc(=O)n4C3)N5CCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K19 compound treatment 0.261 0.082718 0.0719 0.385 0.15863 0.1357 0.636 0.42519 0.3749 0.3363 0.8301 3212435 TimTec1_006223 CCOc1nc(NC(=O)NC(=O)c2cccs2)nc(n1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K20 compound treatment -0.906 -1.0843 -0.943 -0.398 -0.62437 -0.534 -0.829 -1.0398 -0.9168 -1.382 -0.9736 3088048 TimTec1_006224 CC1C(C)C(=O)CCN1C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K21 compound treatment 0.515 0.33672 0.2928 0.24 0.01363 0.0117 -1.032 -1.2428 -1.0958 -0.4568 -0.4028 3212436 TimTec1_006225 O=C(NCCc1nc(cs1)c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K22 compound treatment -1.106 -1.2843 -1.117 -0.187 -0.41337 -0.3535 -0.138 -0.34881 -0.3075 -1.0265 -0.8475 3088051 TimTec1_006226 Fc1ccccc1/C=C(\C#N)/c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K23 mock treatment 0.415 0.23672 0.2059 0.226 -3.6997E-4 -3.0E-4 0.592 0.38119 0.3361 0.3127 0.7934 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 K24 mock treatment 0.503 0.32472 0.2824 -0.05 -0.27637 -0.2364 0.005 -0.20581 -0.1815 -0.0782 -0.1904 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L01 compound treatment 2.366 2.1877 1.1581 2.102 1.8756 1.0552 2.372 2.1612 1.1578 1.9463 0.9991 3212437 TimTec1_006227 O=C(Nc1ccc2n(cnc2c1)C3CCCCC3)c4cc5ccccc5o4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L02 compound treatment 0.664 0.48572 0.4224 0.55 0.32363 0.2768 0.659 0.44819 0.3952 0.6318 0.9853 3088053 TimTec1_006228 O=C1CCCN1CCc2ccccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L03 compound treatment 2.248 2.0697 1.1334 1.782 1.5556 0.9706 1.228 1.0172 0.8087 1.6817 0.9908 3212438 TimTec1_006229 Cc1cccc(NC(=O)c2ccccc2N)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L04 compound treatment 1.595 1.4167 0.9605 0.188 -0.03837 -0.0328 2.56 2.3492 1.1953 1.2258 0.7992 3212439 TimTec1_006230 CC1(C)CC(=O)C2=C(C1)N(C(=O)CC2c3cccs3)c4ccccc4C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L05 compound treatment -0.988 -1.1663 -1.0143 -0.389 -0.61537 -0.5263 -0.677 -0.88781 -0.7828 -1.3414 -0.9684 3088056 TimTec1_006231 Oc1ccc(cc1)c2cnc3ccncc3n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L06 compound treatment 2.0 1.8217 1.0759 2.622 2.3956 1.1632 2.411 2.2002 1.1659 1.9658 0.9993 1621990 TimTec1_006232 COc1cccc(NC(=S)N(C)C2CCN(C)CC2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L07 compound treatment 0.732 0.55372 0.4816 0.5 0.27363 0.234 0.971 0.76019 0.6702 0.8001 0.9327 3212440 TimTec1_006233 CN(c1ccccc1N(C)S(=O)(=O)c2ccccc2)S(=O)(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L08 compound treatment 1.966 1.7877 1.0673 2.271 2.0446 1.0937 2.191 1.9802 1.118 1.8931 0.9998 3212441 TimTec1_006234 O=C1CC(CN1)c2ccc(cc2)S(=O)(=O)N3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L09 compound treatment 1.549 1.3707 0.9453 1.271 1.0446 0.791 1.292 1.0812 0.8366 1.4855 0.9972 3088059 TimTec1_006235 Fc1ccc(cc1)N2C(=O)CC(C3=C2CCCC3=O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L10 compound treatment 0.664 0.48572 0.4224 1.565 1.3386 0.9024 0.5 0.28919 0.255 0.9121 0.8868 3212442 TimTec1_006236 Cc1cc(Cl)nc(Cl)c1C(=O)NC(=O)NCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L11 compound treatment 1.425 1.2467 0.9017 1.268 1.0416 0.7897 1.02 0.80919 0.7067 1.3846 0.995 3088060 TimTec1_006237 CC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L12 compound treatment 0.906 0.72772 0.6329 2.18 1.9536 1.0734 0.675 0.46419 0.4093 1.2214 0.9313 3212739 TimTec1_006238 COc1ccc(/C=N/N2CCOCC2)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L13 compound treatment 0.832 0.65372 0.5685 1.0 0.77363 0.6616 -0.329 -0.53981 -0.4759 0.4355 0.4382 1849557 TimTec1_006239 Nc1c(sc2sc(C(=O)Nc3ccccc3)c(N)c12)C(=O)Nc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L14 compound treatment 0.039 -0.13928 -0.1211 -0.719 -0.94537 -0.8085 -0.359 -0.56981 -0.5024 -0.8268 -0.8616 3088062 TimTec1_006240 CC1CCc2c(C1)sc3nc(SCc4nc5ccccc5nc4C)n(C)c(=O)c23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L15 compound treatment 1.94 1.7617 1.0606 1.292 1.0656 0.7998 1.678 1.4672 0.9787 1.6392 0.9934 3212740 TimTec1_006241 CCC1C(N(C2=C(C(=O)CC(C)(C)C2)C1=O)c3ccc(OC)cc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L16 compound treatment 0.573 0.39472 0.3433 2.811 2.5846 1.1957 1.882 1.6712 1.0395 1.4887 0.9183 3088064 TimTec1_006242 CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N3CCCCC3)C1c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L17 compound treatment 0.455 0.27672 0.2407 0.589 0.36263 0.3101 2.189 1.9782 1.1175 0.9632 0.8132 3212741 TimTec1_006243 S=c1sc2c(ncnc2n1c3ccccc3)N4CCN(C/C=C/c5ccccc5)CC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L18 compound treatment 0.277 0.098718 0.0859 0.195 -0.03137 -0.0268 0.077 -0.13381 -0.118 -0.034 -0.2294 3212742 TimTec1_006244 C=CCNc1nc(nc(n1)n2ccnc2)N(c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L19 compound treatment 0.753 0.57472 0.4998 1.916 1.6896 1.0081 0.831 0.62019 0.5468 1.1863 0.9483 3088067 TimTec1_006245 COc1ccc(cc1OC)S(=O)(=O)N(C)CC(=O)NCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L20 compound treatment 0.045 -0.13328 -0.1159 0.3 0.07363 0.063 0.043 -0.16781 -0.148 -0.116 -0.5851 3212743 TimTec1_006246 CCC1CCCCN1C(=S)NCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L21 compound treatment 0.444 0.26572 0.2311 0.729 0.50263 0.4299 0.688 0.47719 0.4207 0.6245 0.9692 3088068 TimTec1_006247 COc1ccc(cc1)C2(CNS(=O)(=O)c3ccc(C)cc3)CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L22 compound treatment 0.957 0.77872 0.6773 0.534 0.30763 0.2631 0.657 0.44619 0.3934 0.77 0.932 3212744 TimTec1_006248 COc1cc(OC)c(cc1OC)C(=O)N2CCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L23 mock treatment 0.648 0.46972 0.4085 1.58 1.3536 0.9075 0.471 0.26019 0.2294 0.8922 0.8736 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 L24 mock treatment 0.124 -0.054282 -0.0472 -0.064 -0.29037 -0.2483 0.238 0.027193 0.024 -0.1568 -0.6175 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M01 compound treatment 0.52 0.34172 0.2972 0.058 -0.16837 -0.144 -0.318 -0.52881 -0.4662 -0.1807 -0.3163 3212745 TimTec1_006249 NC(=O)CCN1C(=O)C2C3CC(C=C3)C2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M02 compound treatment 2.167 1.9887 1.1155 1.212 0.98563 0.7654 1.305 1.0942 0.8421 1.5721 0.9866 1680974 TimTec1_006250 OC(=O)CCc1ccc([nH]1)c2ccc(F)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M03 compound treatment 1.257 1.0787 0.8356 1.06 0.83363 0.693 0.967 0.75619 0.6667 1.2675 0.9949 1682582 TimTec1_006251 COc1ccc(cc1OC)C2(CCCC2)C(=O)NC3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M04 compound treatment -1.244 -1.4223 -1.237 -1.714 -1.9404 -1.6594 -0.992 -1.2028 -1.0605 -2.2845 -0.9823 1457689 TimTec1_006252 CC(=O)Nc1nonc1NC(=O)CSc2ncccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M05 compound treatment -1.887 -2.0653 -1.7962 -1.689 -1.9154 -1.6381 -2.054 -2.2648 -1.9968 -3.1357 -0.9967 1008263 TimTec1_006253 O=C(Nc1ccccc1)Nc2ccccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M06 compound treatment -0.274 -0.45228 -0.3934 -0.252 -0.47837 -0.4091 -0.252 -0.46281 -0.408 -0.6989 -0.9998 3212746 TimTec1_006254 CCC1(CN(CC2(CC)CN(C1)C(=O)c3ccc(OC)cc3)C(=O)c4ccc(OC)cc4)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M07 compound treatment -0.573 -0.75128 -0.6534 -0.304 -0.53037 -0.4536 -0.602 -0.81281 -0.7166 -1.0529 -0.9834 3088136 TimTec1_006255 Nc1n/c(=N\c2ccccc2)/n3c4ccccc4sc3n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M08 compound treatment -0.488 -0.66628 -0.5795 -0.451 -0.67737 -0.5793 -0.518 -0.72881 -0.6426 -1.04 -0.9988 1134094 TimTec1_006256 O=c1[nH]c2ccccc2n1CCOc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M09 compound treatment -0.307 -0.48528 -0.4221 -0.546 -0.77237 -0.6605 -0.358 -0.56881 -0.5015 -0.9146 -0.9828 3088138 TimTec1_006257 NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c2ccc(Cl)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M10 compound treatment 0.0 -0.17828 -0.1551 0.176 -0.05037 -0.0431 -0.455 -0.66581 -0.587 -0.4533 -0.7447 3212747 TimTec1_006258 CC1(C)Cc2ccccc2C(=N1)CSc3nnc4c5ccccc5[nH]c4n3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M11 compound treatment 0.774 0.59572 0.5181 0.434 0.20763 0.1776 0.639 0.42819 0.3775 0.6196 0.9315 3212748 TimTec1_006259 FC(F)(F)c1cc(nc2cc(nn12)C(=O)OCC3CCCN4CCCCC34)c5ccco5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M12 compound treatment 0.329 0.15072 0.1311 0.301 0.07463 0.0638 0.374 0.16319 0.1439 0.1956 0.9549 3088141 TimTec1_006260 CC1(C)CC(=O)c2c(n[nH]c2C1)c3cccnc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M13 compound treatment -0.4 -0.57828 -0.5029 -0.248 -0.47437 -0.4057 -0.449 -0.65981 -0.5817 -0.8605 -0.9897 3212749 TimTec1_006261 COc1cc(Br)cc2cc(C(=O)N3CCN(CC3)c4cc(C)ccc4C)c(=O)oc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M14 compound treatment 0.71 0.53172 0.4624 1.209 0.98263 0.764 1.425 1.2142 0.8903 1.2221 0.9691 3088143 TimTec1_006262 Clc1ccc(cc1)N2Cc3ccccc3OCC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M15 compound treatment -0.254 -0.43228 -0.376 -0.759 -0.98537 -0.8427 -0.613 -0.82381 -0.7263 -1.123 -0.9562 3212750 TimTec1_006263 Cc1cc(C)c2c(N)c(sc2n1)C3=NC(C)(C)Cc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M16 compound treatment 1.024 0.84572 0.7272 0.565 0.33863 0.2896 1.181 0.97019 0.7872 1.0415 0.9382 3088145 TimTec1_006264 Brc1ccc(cc1)C23OC(=O)C4(CCCC4)C3OC(=O)C52CCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M17 compound treatment -0.583 -0.76128 -0.6621 -0.249 -0.47537 -0.4065 -0.675 -0.88581 -0.781 -1.0679 -0.9694 3212751 TimTec1_006265 Cc1cc2nc(SCCOC(=O)Nc3ccc(Cl)cc3)nc(C)c2cc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M18 compound treatment 0.159 -0.019282 -0.0168 0.192 -0.03437 -0.0294 0.319 0.10819 0.0954 0.0284 0.2808 3088147 TimTec1_006266 Cc1ccc(cc1C)N2CCN(CC2)C(=O)C(c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M19 compound treatment 1.358 1.1797 0.8764 1.221 0.99463 0.7694 0.8 0.58919 0.5195 1.2501 0.9792 3212752 TimTec1_006267 O=C1CC(C2COC1O2)n3nnnc3c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M20 compound treatment -1.128 -1.3063 -1.1361 -1.262 -1.4884 -1.2729 -1.382 -1.5928 -1.4043 -2.2016 -0.9963 3212753 TimTec1_006268 Nc1ccc(cc1)C(O)C(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M21 compound treatment -0.234 -0.41228 -0.3586 -0.904 -1.1304 -0.9667 -0.163 -0.37381 -0.3296 -0.9554 -0.8826 3212754 TimTec1_006269 CCCCN1C(=O)C2C(NC(C)(C2C1=O)C(=O)O)c3ccccc3O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M22 compound treatment -1.007 -1.1853 -1.0309 -1.415 -1.6414 -1.4037 -1.593 -1.8038 -1.5904 -2.3238 -0.9853 3088149 TimTec1_006270 CCOc1cc2CNC(c3cccn3-c2cc1OCC)c4cc(C)c(OC)cc4C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M23 mock treatment 0.14 -0.038282 -0.0333 0.212 -0.01437 -0.0123 0.443 0.23219 0.2047 0.0919 0.4422 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 M24 mock treatment 0.279 0.10072 0.0876 0.315 0.08863 0.0758 -0.063 -0.27381 -0.2414 -0.045 -0.1682 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N01 compound treatment 1.773 1.5947 1.015 1.532 1.3056 0.8911 2.364 2.1532 1.1562 1.768 0.9944 3212755 TimTec1_006271 CC(C)(C)c1ccc(CNC(=O)C2CCCN2C(=O)Nc3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N02 compound treatment 1.181 1.0027 0.8026 1.35 1.1236 0.8235 3.798 3.5872 1.3749 1.7326 0.9667 1352036 TimTec1_006272 CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N03 compound treatment 2.885 2.7067 1.2504 2.852 2.6256 1.2024 2.049 1.8382 1.0837 2.0418 0.9982 3212756 TimTec1_006273 Clc1ccccc1CS(=O)(=O)N2CCN(Cc3ccc4OCOc4c3)CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N04 compound treatment 3.03 2.8517 1.2723 3.337 3.1106 1.2729 4.056 3.8452 1.4024 2.2791 0.9989 3212757 TimTec1_006274 Cc1cc(Cl)ccc1OCC(=O)NCC2(CC3CC4CC(C3)C2)C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N05 compound treatment -0.326 -0.50428 -0.4386 -0.23 -0.45637 -0.3903 -0.726 -0.93681 -0.826 -0.9554 -0.9428 1090623 TimTec1_006275 COC(=O)c1ccc(cc1)S(=O)(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N06 compound treatment 1.313 1.1347 0.8586 1.273 1.0466 0.7919 1.133 0.92219 0.7644 1.3942 0.9988 3088153 TimTec1_006276 CCN(C1CCCCC1)C(=S)NCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N07 compound treatment 0.524 0.34572 0.3007 2.115 1.8886 1.0583 0.756 0.54519 0.4807 1.0621 0.8847 3212758 TimTec1_006277 CSc1nc2ccc(cc2s1)S(=O)(=O)N3CCc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N08 compound treatment -1.155 -1.3333 -1.1596 -1.333 -1.5594 -1.3336 -1.243 -1.4538 -1.2818 -2.1795 -0.9983 3088155 TimTec1_006278 Clc1cccc(c1)n2c(=O)n3CCCn3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N09 compound treatment 1.952 1.7737 1.0637 2.348 2.1216 1.11 1.135 0.92419 0.7654 1.6969 0.9881 3212759 TimTec1_006279 COC(=O)c1ccc(NC(=O)CSc2nc(=O)cc(N)n2CCc3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N10 compound treatment -0.482 -0.66028 -0.5743 -0.505 -0.73137 -0.6255 1.379 1.1682 0.8723 -0.189 -0.1553 3088223 TimTec1_006280 FC(F)(F)c1ccccc1C2NCc3ccccc3-n4cccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N11 compound treatment 1.933 1.7547 1.0588 1.728 1.5016 0.9546 0.855 0.64419 0.568 1.4904 0.9712 3212760 TimTec1_006281 COc1ccc(cc1OC)C2NC(=O)C(=C(S)N2c3ccccc3)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N12 compound treatment 0.05 -0.12828 -0.1116 0.984 0.75763 0.6479 0.982 0.77119 0.6799 0.7022 0.7425 3088227 TimTec1_006282 CCC(=O)Nc1cccc(Oc2nc(C)cc(C)c2C#N)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N13 compound treatment 2.5 2.3217 1.1843 3.133 2.9066 1.2451 2.991 2.7802 1.2692 2.1353 0.9996 3212761 TimTec1_006283 FC(F)(F)C(=O)Nc1c(nnn1Cc2ccccc2)C(=O)Nc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N14 compound treatment 3.055 2.8767 1.276 3.35 3.1236 1.2746 4.391 4.1802 1.4345 2.3007 0.9984 3212762 TimTec1_006284 CN1C2=C(C(NC1=O)c3ccccc3)C(=O)N(CCc4ccccc4)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N15 compound treatment -0.055 -0.23328 -0.2029 1.327 1.1006 0.8142 0.107 -0.10381 -0.0915 0.3001 0.3555 3088229 TimTec1_006285 COc1cc2nc(NC(=N)N)nc(O)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N16 compound treatment 1.8 1.6217 1.0227 2.991 2.7646 1.2242 2.459 2.2482 1.1757 1.976 0.9972 3088230 TimTec1_006286 CCOC(=O)c1c(NC2=CC(=O)CCC2)sc3CCCCCc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N17 compound treatment 0.172 -0.0062825 -0.0055 -0.043 -0.26937 -0.2304 -0.103 -0.31381 -0.2767 -0.2959 -0.8218 3212763 TimTec1_006287 Brc1ccc(cc1)C2N(C(=O)C32CCCCC3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N18 compound treatment 2.343 2.1647 1.1534 2.625 2.3986 1.1637 2.689 2.4782 1.2191 2.0416 0.9997 3212827 TimTec1_006288 COc1ccc(/C=C/C(=O)C2(O)CCCCC2)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N19 compound treatment -0.536 -0.71428 -0.6212 1.899 1.6726 1.0035 0.024 -0.18681 -0.1647 0.1256 0.1054 3088233 TimTec1_006289 Fc1cnc(Nc2ccccc2)nc1N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N20 compound treatment -1.104 -1.2823 -1.1152 -1.192 -1.4184 -1.213 -1.098 -1.3088 -1.154 -2.0104 -0.9994 3212828 TimTec1_006290 O=C1CC(CN1)c2ccc(cc2)S(=O)(=O)NC3CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N21 compound treatment 1.535 1.3567 0.9406 1.591 1.3646 0.9112 1.338 1.1272 0.8558 1.5632 0.9992 3088235 TimTec1_006291 COc1ccccc1NC(=O)C2CC(=O)OC32CCOC(C)(C)C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N22 compound treatment -0.755 -0.93328 -0.8117 -0.309 -0.53537 -0.4579 0.564 0.35319 0.3114 -0.5532 -0.563 3212829 TimTec1_006292 COC(=O)N1CCN(CC1)c2nc(cs2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N23 mock treatment 0.381 0.20272 0.1763 0.331 0.10463 0.0895 0.223 0.012193 0.0108 0.1597 0.8063 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 N24 mock treatment 0.477 0.29872 0.2598 0.531 0.30463 0.2605 0.416 0.20519 0.1809 0.4049 0.9875 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O01 compound treatment -1.209 -1.3873 -1.2065 -1.236 -1.4624 -1.2507 0.868 0.65719 0.5794 -1.0841 -0.5918 3212830 TimTec1_006293 CC1(C)CN2C(N(C(=S)N2C1)c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O02 compound treatment -0.69 -0.86828 -0.7552 -0.837 -1.0634 -0.9094 -0.431 -0.64181 -0.5659 -1.2877 -0.9826 3088238 TimTec1_006294 COC(=O)c1noc(n1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O03 compound treatment 1.578 1.3997 0.955 0.416 0.18963 0.1622 1.222 1.0112 0.806 1.1103 0.8811 3088239 TimTec1_006295 CN(C(=O)c1nc2ncccn2n1)c3ccc(OC(F)(F)F)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O04 compound treatment -0.92 -1.0983 -0.9552 1.396 1.1696 0.8415 0.421 0.21019 0.1853 0.0413 0.0321 3212831 TimTec1_006296 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccc(Cl)cc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O05 compound treatment 0.174 -0.0042825 -0.0037 0.681 0.45463 0.3888 1.374 1.1632 0.8704 0.7248 0.7604 3212832 TimTec1_006297 COC(=O)CC/1=NN(C(=O)\C1=C(\C)/O)c2nc3ccccc3s2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O06 compound treatment 1.423 1.2447 0.901 -0.087 -0.31337 -0.268 -0.204 -0.41481 -0.3657 0.1543 0.153 3088242 TimTec1_006298 Sc1nnc(c2ccco2)n1Cc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O07 compound treatment -0.422 -0.60028 -0.5221 0.056 -0.17037 -0.1457 -0.842 -1.0528 -0.9282 -0.9215 -0.8572 3088243 TimTec1_006299 CC1(C)OC(=NC1=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O08 compound treatment 0.03 -0.14828 -0.129 0.847 0.62063 0.5308 0.594 0.38319 0.3379 0.427 0.6649 3212833 TimTec1_006300 COc1ccc(cc1OC)C(=O)N2CCN(CC2)c3c(C)cccc3C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O09 compound treatment -0.18 -0.35828 -0.3116 -0.056 -0.28237 -0.2415 -0.037 -0.24781 -0.2185 -0.4455 -0.9884 3088245 TimTec1_006301 OC(=O)CCc1ccc(o1)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O10 compound treatment 0.436 0.25772 0.2241 0.177 -0.04937 -0.0422 2.206 1.9952 1.1214 0.7525 0.6575 3212834 TimTec1_006302 CC(=O)N1CCc2ccccc2C1CNC=C3C(=O)CC(CC3=O)c4ccco4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O11 compound treatment -0.973 -1.1513 -1.0013 -1.03 -1.2564 -1.0745 -1.294 -1.5048 -1.3268 -1.9644 -0.9925 3088248 TimTec1_006303 C1Oc2ccc(cc2O1)C3NCc4ccccc4-n5cccc35 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O12 compound treatment 0.899 0.72072 0.6268 0.798 0.57163 0.4889 0.457 0.24619 0.2171 0.7695 0.9338 3212835 TimTec1_006304 CN(C)c1ccc(cc1)c2n[nH]c3CCCC(=O)c23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O13 compound treatment -1.102 -1.2803 -1.1135 -0.966 -1.1924 -1.0197 -0.937 -1.1478 -1.012 -1.8159 -0.999 3212836 TimTec1_006305 CCN(C1CCCCC1)C(=O)c2cc3cc(Br)cc(OC)c3oc2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O14 compound treatment 1.829 1.6507 1.0309 1.415 1.1886 0.8487 2.629 2.4182 1.2082 1.7827 0.99 3088319 TimTec1_006306 COc1ccc(NCc2cc3ccccc3[nH]c2=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O15 compound treatment 0.894 0.71572 0.6225 0.678 0.45163 0.3862 1.777 1.5662 1.0092 1.165 0.9342 3212837 TimTec1_006307 COc1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O16 compound treatment 0.049 -0.12928 -0.1124 0.974 0.74763 0.6394 1.356 1.1452 0.8631 0.8026 0.7431 3088323 TimTec1_006308 S=c1n(CN2CCOCC2)nc3CCCCCn31 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O17 compound treatment 0.341 0.16272 0.1415 0.342 0.11563 0.0989 0.314 0.10319 0.091 0.1913 0.9804 3212838 TimTec1_006309 CCCNC(=O)Nc1ccc2c(c1)oc3ccccc32 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O18 compound treatment -0.833 -1.0113 -0.8795 -0.697 -0.92337 -0.7897 -0.369 -0.57981 -0.5112 -1.2589 -0.9775 3088325 TimTec1_006310 O=C1N(C2CCCCC2)C(=O)c3cnccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O19 compound treatment 0.444 0.26572 0.2311 0.528 0.30163 0.258 0.656 0.44519 0.3925 0.509 0.9723 3212839 TimTec1_006311 C/C(=C\1/C(=NN(C1=O)c2nc3ccccc3s2)C)/NCCc4c(C)[nH]c5ccccc45 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O20 compound treatment -1.29 -1.4683 -1.277 -1.371 -1.5974 -1.3661 -1.437 -1.6478 -1.4528 -2.3648 -0.9986 3088326 TimTec1_006312 CN(C)C(=O)N1CCNCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O21 compound treatment -0.301 -0.47928 -0.4168 -0.881 -1.1074 -0.947 -0.908 -1.1188 -0.9864 -1.357 -0.9492 3088328 TimTec1_006313 CC1(C)OC(C)(C)/C(=C/c2ccc3cccnc3c2)/C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O22 compound treatment -0.416 -0.59428 -0.5169 0.85 0.62363 0.5333 0.471 0.26019 0.2294 0.142 0.1826 3212840 TimTec1_006314 N=C1OC23CCCCC3C1(C#N)C(C#N)(C#N)C(O2)c4ccco4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O23 mock treatment 0.483 0.30472 0.265 0.558 0.33163 0.2836 0.69 0.47919 0.4225 0.5607 0.9772 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 O24 mock treatment 0.071 -0.10728 -0.0933 0.252 0.02563 0.0219 0.619 0.40819 0.3599 0.1666 0.4472 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P01 compound treatment 1.011 0.83272 0.7204 0.647 0.42063 0.3597 1.047 0.83619 0.721 1.0399 0.9621 3088330 TimTec1_006315 CSc1nc2ccc(cc2s1)S(=O)(=O)N3CCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P02 compound treatment 4.098 3.9197 1.3991 2.774 2.5476 1.1896 3.669 3.4582 1.3602 2.2799 0.9976 1180888 TimTec1_006316 O=C(C1Cc2ccccc2CN1S(=O)(=O)c3cccs3)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P03 compound treatment -0.087 -0.26528 -0.2307 -0.5 -0.72637 -0.6212 0.106 -0.10481 -0.0924 -0.5452 -0.8149 3212841 TimTec1_006317 Fc1cc(Cl)c(cc1F)C(=O)Nc2cc(cc(c2)C(=O)N3CCOCC3)C(=O)N4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P04 compound treatment 0.493 0.31472 0.2737 -0.813 -1.0394 -0.8889 0.195 -0.015807 -0.0139 -0.3632 -0.3905 3088333 TimTec1_006318 CN(CC(=O)Nc1ccc(NC(=O)C)cc1)S(=O)(=O)c2ccc(F)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P05 compound treatment 0.639 0.46072 0.4007 0.568 0.34163 0.2922 0.364 0.15319 0.1351 0.478 0.93 3088334 TimTec1_006319 CCCCS(=O)(=O)Nc1ccc2ncn(C)c(=O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P06 compound treatment 1.333 1.1547 0.8666 1.135 0.90863 0.7299 0.504 0.29319 0.2585 1.071 0.9216 3212842 TimTec1_006320 Cc1cccc(C)c1NC(=S)NC2(CC3CC4CC(C3)C2)C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P07 compound treatment 0.771 0.59272 0.5155 1.481 1.2546 0.8731 0.941 0.73019 0.6438 1.1734 0.977 3212843 TimTec1_006321 CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C1c3cccc(OC)c3)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P08 compound treatment 2.077 1.8987 1.0946 1.12 0.89363 0.7227 3.056 2.8452 1.2791 1.7877 0.9758 3088336 TimTec1_006322 COc1nc(NCC2CCCO2)nc(n1)N3CC4CC(C3)c5cccc(=O)n5C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P09 compound treatment 0.815 0.63672 0.5538 0.738 0.51163 0.4376 0.784 0.57319 0.5054 0.8641 0.9955 3212844 TimTec1_006323 CCOc1ccc(CCNC(=C2C(=O)CCCC2=O)CC)cc1OCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P10 compound treatment -0.226 -0.40428 -0.3516 0.5 0.27363 0.234 0.541 0.33019 0.2911 0.1002 0.1953 3212845 TimTec1_006324 CCc1ccc(cc1)C2Nc3ccccc3NC4=C2C(=O)CC(C)(C)C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P11 compound treatment 0.144 -0.034282 -0.0298 -0.02 -0.24637 -0.2107 0.267 0.056193 0.0495 -0.1103 -0.5046 3088339 TimTec1_006325 COC(=O)C1C(C)CC2=C(C(Nc3ccccc3N2)c4cccc(Br)c4)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P12 compound treatment 0.5 0.32172 0.2798 0.435 0.20863 0.1784 0.327 0.11619 0.1024 0.3237 0.9321 3212846 TimTec1_006326 O=C(NCC1(CC2CC3CC(C2)C1)C3)c4nc5ncccn5n4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P13 compound treatment 1.307 1.1287 0.8562 1.993 1.7666 1.0282 1.293 1.0822 0.8371 1.5712 0.9955 3088341 TimTec1_006327 CC1Cn2c(COc3ccccc3)nnc2S1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P14 compound treatment 1.849 1.6707 1.0364 2.47 2.2436 1.1346 1.257 1.0462 0.8215 1.7277 0.9915 3212847 TimTec1_006328 CN(C)c1nc(Oc2ccc(=O)n(C)n2)nc(n1)N(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P15 compound treatment 0.313 0.13472 0.1172 -0.354 -0.58037 -0.4963 0.188 -0.022807 -0.0201 -0.2305 -0.4517 3088343 TimTec1_006329 CC(C)(C)NC(=O)CSc1nnnn1C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P16 compound treatment 4.382 4.2037 1.4252 -0.281 -0.50737 -0.4339 0.316 0.10519 0.0927 0.6259 0.4193 1353461 TimTec1_006330 OCC1CCCN(C1)C(=S)NCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P17 compound treatment -0.368 -0.54628 -0.4751 -0.175 -0.40137 -0.3433 0.261 0.050193 0.0443 -0.4469 -0.7603 3088414 TimTec1_006331 C1CCN(C1)c2nc(nc(n2)n3ccnc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P18 compound treatment 0.912 0.73372 0.6381 0.217 -0.00937 -0.008 0.167 -0.043807 -0.0386 0.3415 0.5341 3212848 TimTec1_006332 CCOC(=O)[C@H]1NC(=O)C[C@H]1c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P19 compound treatment 1.45 1.2717 0.9108 0.757 0.53063 0.4538 1.016 0.80519 0.7045 1.1946 0.9652 3088418 TimTec1_006333 COc1ccc(cc1)C2=CC(NC(=S)N2)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P20 compound treatment 1.948 1.7697 1.0627 2.464 2.2376 1.1335 2.223 2.0122 1.1253 1.9176 0.9996 3212849 TimTec1_006334 CCCNC1=C(C(=O)Cc2ccc(OCC)c(OCC)c2)C(=O)CC(C)(C)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P21 compound treatment 0.651 0.47272 0.4111 0.741 0.51463 0.4401 0.549 0.33819 0.2982 0.6636 0.9875 3212850 TimTec1_006335 O=C1CC(C2=C(CCCC2=O)N1c3ccccc3)c4cccs4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P22 compound treatment 0.145 -0.033282 -0.0289 0.295 0.06863 0.0587 1.018 0.80719 0.7056 0.4245 0.5991 3088421 TimTec1_006336 CCn1c(=O)n(CC)c2cc(ccc12)S(=O)(=O)NC3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P23 mock treatment 0.543 0.36472 0.3172 0.57 0.34363 0.2939 0.601 0.39019 0.344 0.5514 0.9979 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2080 P24 mock treatment 0.089 -0.089282 -0.0777 0.244 0.01763 0.0151 -0.142 -0.35281 -0.3111 -0.2157 -0.6721 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A01 compound treatment 0.11 -0.068282 -0.0594 0.225 -0.00137 -0.0012 0.141 -0.069807 -0.0615 -0.0705 -0.8242 3212391 TimTec1_008097 Cc1ccsc1CNCC2CCCO2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A02 compound treatment 2.0 1.8217 1.0759 2.436 2.2096 1.1279 3.75 3.5392 1.3695 2.0631 0.9943 3212454 TimTec1_008098 Clc1cccc(CN2CCC(CC2)C(=O)N(CC=C)CC=C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A03 compound treatment -0.034 -0.21228 -0.1846 -0.205 -0.43137 -0.3689 0.006 -0.20481 -0.1806 -0.4238 -0.9412 3087084 TimTec1_008099 NC(=O)c1c(NC(=O)c2cc(on2)c3ccccc3)sc4CCCCc14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A04 compound treatment -0.693 -0.87128 -0.7578 -1.098 -1.3244 -1.1326 -0.576 -0.78681 -0.6937 -1.4919 -0.9757 3212455 TimTec1_008100 Oc1ccccc1CNCC2CCCO2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A05 compound treatment 2.706 2.5277 1.2212 1.354 1.1276 0.8251 1.211 1.0002 0.801 1.6439 0.98 3212456 TimTec1_008101 CNCC(O)Cn1c(nc2ccccc12)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A06 compound treatment 0.169 -0.0092825 -0.0081 0.071 -0.15537 -0.1329 0.173 -0.037807 -0.0333 -0.1006 -0.7332 3212457 TimTec1_008102 O=C(NCCc1ccccc1)C2CCN(CC2)C(=O)C(C(=O)c3ccccc3)n4ccccc4=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A07 compound treatment 0.431 0.25272 0.2198 0.866 0.63963 0.547 0.52 0.30919 0.2726 0.6001 0.9239 1688145 TimTec1_008103 CC(=O)Nc1cccc(c1)c2cn3ccccc3n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A08 compound treatment -0.122 -0.30028 -0.2612 0.254 0.02763 0.0236 -0.221 -0.43181 -0.3807 -0.3569 -0.7721 3087085 TimTec1_008104 Cc1c(sc2nc[nH]c(=O)c12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A09 compound treatment -0.489 -0.66728 -0.5803 -0.798 -1.0244 -0.8761 -0.304 -0.51481 -0.4539 -1.1029 -0.9635 1173874 TimTec1_008105 CCN1C(=O)C(C(=O)O)C(=O)c2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A10 compound treatment 0.041 -0.13728 -0.1194 0.148 -0.07837 -0.067 -0.109 -0.31981 -0.282 -0.2704 -0.8627 3087086 TimTec1_008106 CC(NCC1OCc2ccccc2CO1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A11 compound treatment -2.04 -2.2183 -1.9293 -2.333 -2.5594 -2.1888 -2.049 -2.2598 -1.9924 -3.5279 -0.9985 3212458 TimTec1_008107 CCCC1CCC(CC1)C2CCC(CC2)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A12 compound treatment 0.113 -0.065282 -0.0568 0.648 0.42163 0.3606 0.594 0.38319 0.3379 0.3705 0.7448 1532351 TimTec1_008108 CC(C)(C)Oc1ccc(cc1)C(=O)N(Cc2ccc(F)cc2)C3CCOC(C)(C)C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A13 compound treatment 0.344 0.16572 0.1441 0.417 0.19063 0.163 0.932 0.72119 0.6359 0.5445 0.8101 1359062 TimTec1_008109 CCOc1ccc2ncc(C(=O)O)c(O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A14 compound treatment 2.5 2.3217 1.1843 3.824 3.5976 1.3307 5.697 5.4862 1.5322 2.3366 0.9945 3212459 TimTec1_008110 CN(C)c1ccc(CNCCC2(CCOC(C)(C)C2)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A15 compound treatment 1.835 1.6567 1.0325 1.829 1.6026 0.9841 1.446 1.2352 0.8982 1.6829 0.9984 1788332 TimTec1_008111 CCOc1ccc(NC(=O)C2C(C3OC2C=C3)C(=O)O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A16 compound treatment 0.295 0.11672 0.1015 0.063 -0.16337 -0.1397 0.008 -0.20281 -0.1788 -0.1253 -0.504 3212460 TimTec1_008112 CC1(C)CC(CC(C)(C)N1)NCc2ccccc2F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A17 compound treatment 0.638 0.45972 0.3998 0.312 0.08563 0.0732 1.052 0.84119 0.7236 0.6909 0.8324 3087087 TimTec1_008113 COc1ccccc1C2=NOC(C2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A18 compound treatment -0.324 -0.50228 -0.4368 -0.318 -0.54437 -0.4656 -0.254 -0.46481 -0.4098 -0.7576 -0.9986 1394442 TimTec1_008114 Fc1ccc(CNCc2cccnc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A19 compound treatment 1.982 1.8037 1.0713 1.908 1.6816 1.0059 1.072 0.86119 0.734 1.6231 0.9881 3212461 TimTec1_008115 Cc1ccc(Nc2nc(cs2)C(=O)N3CCCCC3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A20 compound treatment -1.195 -1.3733 -1.1944 -1.036 -1.2624 -1.0796 -1.43 -1.6408 -1.4467 -2.1481 -0.9924 3087088 TimTec1_008116 COc1ccc(CNCCN(C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A21 compound treatment 1.566 1.3877 0.951 2.494 2.2676 1.1393 1.828 1.6172 1.0242 1.7981 0.9972 3087089 TimTec1_008117 CN1CCN(Cc2cn[nH]c2c3ccccc3)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A22 compound treatment 1.533 1.3547 0.9399 0.836 0.60963 0.5214 1.308 1.0972 0.8434 1.3306 0.9739 3212462 TimTec1_008118 C(CN1CCOCC1)NCc2ccncc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A23 mock treatment 0.464 0.28572 0.2485 0.458 0.23163 0.1981 0.146 -0.064807 -0.0571 0.2248 0.6964 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 A24 mock treatment 0.116 -0.062282 -0.0542 0.074 -0.15237 -0.1303 0.472 0.26119 0.2303 0.0264 0.0979 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B01 compound treatment 0.581 0.40272 0.3502 -0.267 -0.49337 -0.4219 0.044 -0.16681 -0.1471 -0.1263 -0.2225 1348556 TimTec1_008119 OC(=O)CNC(=O)COc1ccc(cc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B02 compound treatment 3.183 3.0047 1.294 3.12 2.8936 1.2432 4.353 4.1422 1.431 2.291 0.9982 3087090 TimTec1_008120 N#CNC1=NCN(CCN2CCOCC2)CN1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B03 compound treatment 0.68 0.50172 0.4363 1.852 1.6256 0.9906 0.779 0.56819 0.501 1.1131 0.9332 1514480 TimTec1_008121 OC(=O)CCCC(=O)Nc1ccccc1N2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B04 compound treatment 1.612 1.4337 0.966 3.661 3.4346 1.3126 3.131 2.9202 1.2902 2.0604 0.9913 3087137 TimTec1_008122 COc1cccc(c1)C(=O)N2CCC(CC2)C(=O)N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B05 compound treatment 0.035 -0.14328 -0.1246 2.592 2.3656 1.1577 1.129 0.91819 0.7625 1.0367 0.7448 3087138 TimTec1_008123 CC1CCCCN1C(C(=O)O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B06 compound treatment 2.164 1.9857 1.1148 1.61 1.3836 0.9174 2.506 2.2952 1.1849 1.8575 0.9945 3087139 TimTec1_008124 NC(=O)C1CCCN(C1)S(=O)(=O)c2ccc(Cl)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B07 compound treatment 0.739 0.56072 0.4877 2.252 2.0256 1.0895 1.677 1.4662 0.9783 1.4754 0.956 1468759 TimTec1_008125 CC1(C)CC(CCN)(Cc2ccccc2)CCO1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B08 compound treatment -0.691 -0.86928 -0.756 -0.703 -0.92937 -0.7948 -1.122 -1.3328 -1.1751 -1.5738 -0.979 3087140 TimTec1_008126 NC1=C(C#N)C(c2ccsc2)c3oc(CO)cc(=O)c3O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B09 compound treatment -1.173 -1.3513 -1.1752 -1.074 -1.3004 -1.1121 -0.908 -1.1188 -0.9864 -1.8901 -0.9974 1583111 TimTec1_008127 Cc1cccc(Oc2ccc(NC(=O)CCCC(=O)O)cc2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B10 compound treatment -1.04 -1.2183 -1.0596 -0.617 -0.84337 -0.7213 -0.015 -0.22581 -0.1991 -1.1431 -0.8813 3087141 TimTec1_008128 CCCC1C(=C(N)OC2=C1C(=O)CCC2)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B11 compound treatment -1.203 -1.3813 -1.2013 -1.155 -1.3814 -1.1814 -1.275 -1.4858 -1.31 -2.132 -0.9989 1405409 TimTec1_008129 CCOC(=O)c1cn(C2CC2)c3c(F)c(F)c(F)cc3c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B12 compound treatment -1.708 -1.8863 -1.6405 -0.84 -1.0664 -0.912 -0.941 -1.1518 -1.0155 -2.06 -0.9653 3212463 TimTec1_008130 CC(CCc1ccccc1)NCc2ccco2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B13 compound treatment 2.563 2.3847 1.196 0.067 -0.15937 -0.1363 1.451 1.2402 0.9001 1.1315 0.7528 1179105 TimTec1_008131 OC(=O)C(CC(=O)Nc1ccccc1)C2CCCO2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B14 compound treatment 0.647 0.46872 0.4076 1.129 0.90263 0.727 1.203 0.99219 0.7974 1.1155 0.967 3087142 TimTec1_008132 O=C(COc1ccccc1)NCCN2CCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B15 compound treatment -0.557 -0.73528 -0.6395 -0.464 -0.69037 -0.5904 -0.842 -1.0528 -0.9282 -1.246 -0.9792 3212464 TimTec1_008133 CC(Cc1ccccc1)NC(=O)c2cnc[nH]2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B16 compound treatment 0.284 0.10572 0.0919 0.458 0.23163 0.1981 0.325 0.11419 0.1007 0.2256 0.938 3087143 TimTec1_008134 OC(=O)COCC(=O)Nc1ccc(Br)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B17 compound treatment 0.072 -0.10628 -0.0924 -0.027 -0.25337 -0.2167 0.682 0.47119 0.4154 0.0614 0.1285 3212465 TimTec1_008135 CN(C)CC#CCN1CCCC2(CCOC(C)(C)C2)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B18 compound treatment 2.282 2.1037 1.1407 2.495 2.2686 1.1395 3.77 3.5592 1.3718 2.1085 0.996 3087144 TimTec1_008136 Sc1nnc(CN2CCOCC2)n1c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B19 compound treatment 0.958 0.77972 0.6781 1.658 1.4316 0.9329 0.507 0.29619 0.2611 1.0809 0.9141 1605075 TimTec1_008137 CCCC(=O)c1cc(F)c(cc1C)N2CCN(C)CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B20 compound treatment 0.564 0.38572 0.3355 0.24 0.01363 0.0117 0.418 0.20719 0.1827 0.3059 0.8004 3087145 TimTec1_008138 Cc1ccc(NC(=O)c2ccco2)c(N)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B21 compound treatment 0.729 0.55072 0.479 0.728 0.50163 0.429 2.535 2.3242 1.1906 1.2116 0.8954 3212466 TimTec1_008139 CC(C)(C)NC(=O)c1cc(NC(=O)C(F)(F)F)cc(NC(=O)C(F)(F)F)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B22 compound treatment -0.497 -0.67528 -0.5873 -0.225 -0.45137 -0.386 0.682 0.47119 0.4154 -0.3221 -0.3945 1098688 TimTec1_008140 CCN(CC)Cc1c(C)nc2ccccc2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B23 mock treatment 0.248 0.069718 0.0606 0.24 0.01363 0.0117 0.221 0.010193 0.009 0.0469 0.7521 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 B24 mock treatment 0.373 0.19472 0.1693 -0.176 -0.40237 -0.3441 0.226 0.015193 0.0134 -0.0932 -0.2428 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C01 compound treatment 3.08 2.9017 1.2796 -0.387 -0.61337 -0.5246 2.669 2.4582 1.2155 1.1377 0.6179 3212467 TimTec1_008141 OC(=O)c1cccc(NCc2ccncc2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C02 compound treatment 1.208 1.0297 0.8145 1.351 1.1246 0.8239 2.276 2.0652 1.1372 1.6025 0.9871 3212468 TimTec1_008142 COc1cc(CN2CCC(CC2)C(=O)N3CCN(CC3)c4ccccc4F)cc(OC)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C03 compound treatment 1.543 1.3647 0.9433 2.207 1.9806 1.0795 2.087 1.8762 1.0932 1.799 0.9979 3087146 TimTec1_008143 CN(C1CCCCC1)C(=O)c2cc(on2)c3ccc(C)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C04 compound treatment -0.382 -0.56028 -0.4873 -0.213 -0.43937 -0.3758 2.163 1.9522 1.1114 0.1434 0.1129 3212469 TimTec1_008144 CCOC(=O)C1CCN(Cc2cccc(OC)c2O)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C05 compound treatment 0.494 0.31572 0.2746 0.869 0.64263 0.5496 0.852 0.64119 0.5653 0.8022 0.9609 1633390 TimTec1_008145 OC(=O)C1CCCN1S(=O)(=O)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C06 compound treatment 0.463 0.28472 0.2476 0.102 -0.12437 -0.1064 1.198 0.98719 0.7951 0.5406 0.6439 3212470 TimTec1_008146 CN(Cc1ccccc1)C(=O)c2csc(Nc3ccc(C)cc3)n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C07 compound treatment -0.402 -0.58028 -0.5047 0.49 0.26363 0.2255 0.783 0.57219 0.5045 0.1301 0.1738 3087147 TimTec1_008147 CCNC(=O)c1sc(nc1C)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C08 compound treatment 1.707 1.5287 0.9956 2.493 2.2666 1.1391 2.548 2.3372 1.1931 1.9213 0.9972 1420669 TimTec1_008148 OC(=O)C1Nc2ccccc2C3C=CCC31 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C09 compound treatment -0.842 -1.0203 -0.8874 -1.052 -1.2784 -1.0933 -1.127 -1.3378 -1.1795 -1.8245 -0.9933 3087148 TimTec1_008149 Cc1ccc(cc1)C(=O)C2CCOC(C)(C)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C10 compound treatment 0.142 -0.036282 -0.0316 0.622 0.39563 0.3384 1.325 1.1142 0.8505 0.6681 0.7295 1919750 TimTec1_008150 CC1=CCC(Cc2nc3ccccc3o2)C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C11 compound treatment -0.371 -0.54928 -0.4777 -0.32 -0.54637 -0.4673 0.277 0.066193 0.0584 -0.5119 -0.7631 1520076 TimTec1_008151 CCc1nc2ccccc2c(N)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C12 compound treatment -1.33 -1.5083 -1.3118 -1.208 -1.4344 -1.2267 -1.225 -1.4358 -1.2659 -2.1965 -0.9996 1690846 TimTec1_008152 CC(=O)N(CCC(Cc1ccccc1)c2ccc3OCOc3c2)Cc4ccc5OCOc5c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C13 compound treatment 1.822 1.6437 1.0289 -0.862 -1.0884 -0.9308 0.409 0.19819 0.1747 0.1575 0.1126 1538543 TimTec1_008153 COC(=O)c1cc2ccccc2c(c1O)c3c(O)ccc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C14 compound treatment 1.313 1.1347 0.8586 0.441 0.21463 0.1836 1.526 1.3152 0.9275 1.1372 0.8904 1456541 TimTec1_008154 COc1ccc(cc1)C(=O)N2CC(C)OC(C)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C15 compound treatment 2.246 2.0677 1.133 3.358 3.1316 1.2756 3.051 2.8402 1.2783 2.1286 0.9985 1530194 TimTec1_008155 Cc1c(C)c2cc(ccc2n1Cc3ccccc3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C16 compound treatment 0.219 0.040718 0.0354 0.589 0.36263 0.3101 0.888 0.67719 0.5971 0.5442 0.8078 3212471 TimTec1_008156 CC1CCN(CC1)c2c(N)cccc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C17 compound treatment 25.477 25.299 1.882 32.044 31.818 1.8835 32.203 31.992 1.9435 3.2961 0.9999 3087149 TimTec1_008157 OC(=O)C1CC(=NO1)c2ccc(F)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C18 compound treatment -0.613 -0.79128 -0.6882 -0.333 -0.55937 -0.4784 -0.679 -0.88981 -0.7845 -1.1265 -0.9812 1649056 TimTec1_008158 Cc1ccccc1CNCc2ccco2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C19 compound treatment -0.318 -0.49628 -0.4316 -0.109 -0.33537 -0.2868 -0.337 -0.54781 -0.483 -0.6936 -0.9792 3212472 TimTec1_008159 COc1ccc(Nc2nc(cs2)C(=O)NCc3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C20 compound treatment 0.449 0.27072 0.2354 0.881 0.65463 0.5599 0.757 0.54619 0.4816 0.7372 0.9511 3087150 TimTec1_008160 Cc1ccc(CNCc2ccncc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C21 compound treatment -1.713 -1.8913 -1.6449 -1.739 -1.9654 -1.6808 -1.742 -1.9528 -1.7218 -2.9141 -0.9998 3212473 TimTec1_008161 CCN(CCO)Cc1cn[nH]c1c2ccc(C)c(C)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C22 compound treatment -1.223 -1.4013 -1.2187 1.743 1.5166 0.9591 1.0 0.78919 0.6958 0.2519 0.1482 3087151 TimTec1_008162 Cc1ccc(CNCc2ccccc2)o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C23 mock treatment 0.386 0.20772 0.1807 0.587 0.36063 0.3084 0.29 0.079193 0.0698 0.3227 0.886 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 C24 mock treatment 0.169 -0.0092825 -0.0081 0.307 0.08063 0.069 0.046 -0.16481 -0.1453 -0.0487 -0.3027 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D01 compound treatment 2.151 1.9727 1.1119 2.055 1.8286 1.0438 2.049 1.8382 1.0837 1.8702 0.9997 1735820 TimTec1_008163 Cc1c(C#N)c2ccccc2n1CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D02 compound treatment 2.846 2.6677 1.2442 2.52 2.2936 1.1443 2.319 2.1082 1.1466 2.041 0.9992 3212773 TimTec1_008164 Oc1ccc2ccccc2c1CNn3cnnc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D03 compound treatment 0.63 0.45172 0.3929 -0.14 -0.36637 -0.3133 -0.226 -0.43681 -0.3851 -0.1764 -0.2787 1670020 TimTec1_008165 OC(=O)CCC(=O)N1CC(=O)Nc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D04 compound treatment 0.267 0.088718 0.0772 -0.416 -0.64237 -0.5494 0.292 0.081193 0.0716 -0.2313 -0.4135 3087152 TimTec1_008166 Cc1ccc(cc1Cl)n2c(C)cc(C)c(C#N)c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D05 compound treatment -0.263 -0.44128 -0.3838 -0.06 -0.28637 -0.2449 -0.079 -0.28981 -0.2555 -0.5105 -0.9778 3212774 TimTec1_008167 CC(C)c1nc2ccccc2n1C(C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D06 compound treatment -0.747 -0.92528 -0.8047 -0.354 -0.58037 -0.4963 -0.115 -0.32581 -0.2873 -0.917 -0.928 3212775 TimTec1_008168 COc1cc2[nH]c(=O)c(C(=O)NCCCc3ccccc3)c(O)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D07 compound treatment 2.846 2.6677 1.2442 2.753 2.5266 1.1861 2.716 2.5052 1.2238 2.1097 0.9998 1444599 TimTec1_008169 NCCC(Cc1ccccc1)c2ccc3OCOc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D08 compound treatment 0.942 0.76372 0.6642 2.811 2.5846 1.1957 2.514 2.3032 1.1865 1.7589 0.9714 3212776 TimTec1_008170 NC(=O)COc1ccc(cc1Cl)C2C3=C(CCCC3=O)OC4=C2C(=O)CCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D09 compound treatment -0.141 -0.31928 -0.2777 0.037 -0.18937 -0.162 -0.246 -0.45681 -0.4028 -0.4864 -0.9438 3087153 TimTec1_008171 Clc1c(sc2ccccc12)C(=O)OCCN3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D10 compound treatment 1.0 0.82172 0.7147 0.728 0.50163 0.429 0.573 0.36219 0.3193 0.8447 0.9463 1395566 TimTec1_008172 Oc1cc(=O)[nH]c2nc(Nc3ccccc3)sc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D11 compound treatment 0.886 0.70772 0.6155 1.103 0.87663 0.7145 1.088 0.87719 0.7421 1.1963 0.9969 1499067 TimTec1_008173 CC1(C)CC(=O)C=C(C1)NCc2ccc(cc2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D12 compound treatment -1.871 -2.0493 -1.7823 -1.734 -1.9604 -1.6766 -1.446 -1.6568 -1.4608 -2.8403 -0.9967 3087154 TimTec1_008174 C(NC1CCCCCCC1)c2ccco2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D13 compound treatment 0.321 0.14272 0.1241 0.093 -0.13337 -0.1141 0.301 0.090193 0.0795 0.0517 0.2775 1050866 TimTec1_008175 OCC12COC(N2C(OC1)c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D14 compound treatment 2.349 2.1707 1.1546 2.801 2.5746 1.1941 2.3 2.0892 1.1425 2.0156 0.9998 3212777 TimTec1_008176 CC(CN1CCCC1)OC(=O)COc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D15 compound treatment 0.505 0.32672 0.2842 0.343 0.11663 0.0997 0.519 0.30819 0.2717 0.3785 0.9332 1782464 TimTec1_008177 CC(=O)Nc1c(O)c2ccccc2oc1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D16 compound treatment -0.851 -1.0293 -0.8952 0.61 0.38363 0.3281 0.59 0.37919 0.3343 -0.1344 -0.133 3212778 TimTec1_008178 CC(=O)NC1C(=O)Nc2ccc(F)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D17 compound treatment -0.277 -0.45528 -0.396 -0.827 -1.0534 -0.9009 -0.102 -0.31281 -0.2758 -0.908 -0.8884 3087155 TimTec1_008179 Cc1nc2n(c(C)nc2s1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D18 compound treatment 0.731 0.55272 0.4807 -0.141 -0.36737 -0.3142 -0.167 -0.37781 -0.3331 -0.0962 -0.1449 3212779 TimTec1_008180 CC(C)N1CC(CC1=O)C(=O)Nc2ccc(C)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D19 compound treatment -0.731 -0.90928 -0.7908 -0.407 -0.63337 -0.5417 0.117 -0.093807 -0.0827 -0.8171 -0.8492 3087156 TimTec1_008181 COC(=O)c1ccccc1S(=O)(=O)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D20 compound treatment 1.617 1.4387 0.9676 1.339 1.1126 0.8191 1.229 1.0182 0.8092 1.4987 0.9965 3212780 TimTec1_008182 CN(C)c1ccc(cc1)C(=O)OCC(=O)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D21 compound treatment -0.454 -0.63228 -0.5499 -0.23 -0.45637 -0.3903 -0.109 -0.31981 -0.282 -0.7056 -0.9654 3087157 TimTec1_008183 CC1CCN(Cc2ccc(N)cc2)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D22 compound treatment 1.127 0.94872 0.7778 1.594 1.3676 0.9122 1.015 0.80419 0.704 1.3821 0.9942 1639443 TimTec1_008184 COc1ccc(cc1)c2csc3ncnc(NCCO)c23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D23 mock treatment 0.114 -0.064282 -0.0559 0.413 0.18663 0.1596 0.292 0.081193 0.0716 0.1012 0.5511 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 D24 mock treatment 0.263 0.084718 0.0737 0.422 0.19563 0.1673 -0.069 -0.27981 -0.2467 -0.0033 -0.0107 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E01 compound treatment 1.078 0.89972 0.7543 0.784 0.55763 0.4769 0.179 -0.031807 -0.028 0.6946 0.778 3212781 TimTec1_008185 CC(N1CCOCC1)c2ccc(o2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E02 compound treatment 0.172 -0.0062825 -0.0055 -0.162 -0.38837 -0.3321 0.302 0.091193 0.0804 -0.1485 -0.4345 3087158 TimTec1_008186 CCN(Cc1ccccc1)C(=O)C2CCN(Cc3ccc(SC)cc3)CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E03 compound treatment 1.222 1.0437 0.8206 1.024 0.79763 0.6744 0.94 0.72919 0.6429 1.2343 0.9941 3212782 TimTec1_008187 CCN(CC)C(=O)c1cc(on1)c2ccc(C)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E04 compound treatment -0.092 -0.27028 -0.2351 -0.565 -0.79137 -0.6768 0.05 -0.16081 -0.1418 -0.6083 -0.8329 3212783 TimTec1_008188 O=C(NCCc1ccccc1)C(C(=O)c2ccccc2)n3ccccc3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E05 compound treatment 1.113 0.93472 0.7712 0.907 0.68063 0.5821 2.5 2.2892 1.1838 1.4648 0.9586 3087159 TimTec1_008189 CC1CCCCN1c2ccc(N)cc2C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E06 compound treatment -0.128 -0.30628 -0.2664 -0.471 -0.69737 -0.5964 -0.513 -0.72381 -0.6382 -0.8666 -0.949 3212784 TimTec1_008190 CCCCN(Cc1ccccc1)C(=O)C2CCN(Cc3cccc(O)c3)CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E07 compound treatment -0.799 -0.97728 -0.85 -0.48 -0.70637 -0.6041 -0.794 -1.0048 -0.8859 -1.351 -0.9874 1203428 TimTec1_008191 OC(=O)CCC(=O)Nc1ccc(cc1)c2cn3ccccc3n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E08 compound treatment 0.679 0.50072 0.4355 0.476 0.24963 0.2135 0.075 -0.13581 -0.1197 0.3056 0.6116 1244486 TimTec1_008192 C1C=CC2C1C(Nc3ccccc23)c4ccncc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E09 compound treatment 0.976 0.79772 0.6938 1.517 1.2906 0.8859 0.514 0.30319 0.2673 1.0664 0.922 1581355 TimTec1_008193 CCCc1n[nH]c2OC(=C(C#N)C(c12)c3cc(OC)c(OC(=O)C)c(OC)c3)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E10 compound treatment 0.545 0.36672 0.3189 0.573 0.34663 0.2964 0.592 0.38119 0.3361 0.5493 0.9987 1500942 TimTec1_008194 CC1CC(C)(C)OC(O1)C(C)(C)CN(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E11 compound treatment 1.0 0.82172 0.7147 1.083 0.85663 0.7046 0.872 0.66119 0.583 1.156 0.996 1697639 TimTec1_008195 CC1=C(C(NC(=O)N1)c2ccc(Cl)c(Cl)c2)C(=O)OC3CCCCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E12 compound treatment 2.55 2.3717 1.1936 3.901 3.6746 1.3389 2.603 2.3922 1.2034 2.1569 0.9986 1171657 TimTec1_008196 CC(NCCN1CCNCC1)c2cc(cc3c2CCC3(C)C)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E13 compound treatment 1.341 1.1627 0.8697 -0.855 -1.0814 -0.9248 1.136 0.92519 0.7659 0.4104 0.2768 1214166 TimTec1_008197 COC(=O)c1c(N)sc2CN(C)CCc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E14 compound treatment 0.079 -0.099282 -0.0863 -0.203 -0.42937 -0.3672 -0.15 -0.36081 -0.3181 -0.4455 -0.9029 1046116 TimTec1_008198 COc1cc(CC=C)c(O)c(CC=C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E15 compound treatment 1.262 1.0837 0.8377 0.477 0.25063 0.2143 0.649 0.43819 0.3863 0.8304 0.8769 1038723 TimTec1_008199 CCOC(=O)COc1ccc2c(C)cc(=O)oc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E16 compound treatment 1.88 1.7017 1.0448 1.64 1.4136 0.9272 1.841 1.6302 1.0279 1.732 0.9987 3212785 TimTec1_008200 COc1ccc(CNCc2ccc(cc2)N(C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E17 compound treatment 1.089 0.91072 0.7597 0.67 0.44363 0.3794 1.188 0.97719 0.7905 1.114 0.9603 3087160 TimTec1_008201 OC(=O)c1cc(on1)c2ccc(F)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E18 compound treatment -0.037 -0.21528 -0.1872 -0.974 -1.2004 -1.0266 -1.228 -1.4388 -1.2686 -1.4332 -0.8725 3212786 TimTec1_008202 CCN1CCCC1CNCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E19 compound treatment 1.753 1.5747 1.0092 1.699 1.4726 0.9457 0.138 -0.072807 -0.0642 1.0916 0.7884 3087161 TimTec1_008203 O=C(N1CCCCC1)c2csc(Nc3cccc4ccccc34)n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E20 compound treatment -1.427 -1.6053 -1.3961 -1.468 -1.6944 -1.4491 -1.232 -1.4428 -1.2721 -2.3771 -0.9985 3212787 TimTec1_008204 C=CCC(NCc1cccs1)c2ccco2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E21 compound treatment -0.6 -0.77828 -0.6769 -0.452 -0.67837 -0.5802 0.233 0.022193 0.0196 -0.7145 -0.8012 3087162 TimTec1_008205 O=c1oc2ccccc2n1CCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E22 compound treatment 0.348 0.16972 0.1476 -0.628 -0.85437 -0.7307 -0.486 -0.69681 -0.6144 -0.6913 -0.7157 3212788 TimTec1_008206 Clc1ccc(OCC(=O)N2CCNCC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E23 mock treatment 0.439 0.26072 0.2267 0.497 0.27063 0.2314 0.21 -8.0702E-4 -7.0E-4 0.2641 0.8152 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 E24 mock treatment 0.136 -0.042282 -0.0368 -0.163 -0.38937 -0.333 -0.286 -0.49681 -0.438 -0.4664 -0.8457 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F01 compound treatment 3.66 3.4817 1.3534 0.372 0.14563 0.1245 3.328 3.1172 1.3176 1.614 0.8526 1861305 TimTec1_008207 COc1ccc(OCc2nnc(N)s2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F02 compound treatment 3.253 3.0747 1.3035 4.34 4.1136 1.3817 3.479 3.2682 1.3372 2.3223 0.9997 3087163 TimTec1_008208 Cc1ccc(O)c(CNn2cnnc2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F03 compound treatment 2.057 1.8787 1.0898 2.592 2.3656 1.1577 1.448 1.2372 0.899 1.8167 0.9946 3212789 TimTec1_008209 Cc1ccc(C)n1C(Cc2ccccc2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F04 compound treatment 2.704 2.5257 1.2209 3.509 3.2826 1.2946 3.795 3.5842 1.3746 2.2459 0.9988 3087164 TimTec1_008210 OC(=O)CCC(=O)Nc1ccc(cc1)C(=O)N2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F05 compound treatment 0.792 0.61372 0.5338 0.771 0.54463 0.4658 1.298 1.0872 0.8392 1.0616 0.9666 3212790 TimTec1_008211 CC(C)CNC(=O)C1CCCCC1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F06 compound treatment 2.33 2.1517 1.1507 2.812 2.5856 1.1959 2.605 2.3942 1.2038 2.0498 0.9998 1619307 TimTec1_008212 CCCC(=O)Nc1sc2c(CC(C)(C)NC2(C)C)c1C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F07 compound treatment 1.806 1.6277 1.0244 2.812 2.5856 1.1959 2.322 2.1112 1.1472 1.9443 0.9979 1572925 TimTec1_008213 CC(C)c1cc(C(=O)O)n(n1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F08 compound treatment -1.065 -1.2433 -1.0813 -1.137 -1.3634 -1.166 -1.2 -1.4108 -1.2439 -2.0156 -0.9984 3087197 TimTec1_008214 CC1CCN(CC1)c2ccc(C#N)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F09 compound treatment -0.125 -0.30328 -0.2638 -0.137 -0.36337 -0.3108 -0.191 -0.40181 -0.3543 -0.5362 -0.993 3087198 TimTec1_008215 CC(C)c1ccc(cc1)C(=O)CCN(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F10 compound treatment -0.306 -0.48428 -0.4212 -0.264 -0.49037 -0.4194 0.673 0.46219 0.4075 -0.25 -0.3469 3087199 TimTec1_008216 COC(=O)CC1=C(C(C(=C(N)O1)C#N)c2cccnc2)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F11 compound treatment -1.144 -1.3223 -1.15 -1.011 -1.2374 -1.0582 -1.433 -1.6438 -1.4493 -2.1117 -0.9908 1226789 TimTec1_008217 NC(Cc1ccccc1)c2ccc3OCCOc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F12 compound treatment 0.129 -0.049282 -0.0429 1.115 0.88863 0.7203 0.335 0.12419 0.1095 0.4543 0.6225 3087200 TimTec1_008218 Cc1cc(C)cc(OCC(=O)N2CCCC2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F13 compound treatment 0.358 0.17972 0.1563 0.151 -0.07537 -0.0645 0.721 0.51019 0.4498 0.3127 0.6508 3087201 TimTec1_008219 COc1ccc2n3CCN=C(N)c3cc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F14 compound treatment 1.495 1.3167 0.9268 1.774 1.5476 0.9683 2.204 1.9932 1.121 1.7413 0.9966 3087202 TimTec1_008220 Clc1ccc(OCC(=O)OCCN2CCOCC2)c(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F15 compound treatment -0.75 -0.92828 -0.8073 -0.443 -0.66937 -0.5725 -0.717 -0.92781 -0.818 -1.2689 -0.9882 3087203 TimTec1_008221 CCC(=O)c1[nH]c(C)c(C(=O)CC)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F16 compound treatment 0.889 0.71072 0.6181 1.364 1.1376 0.829 1.21 0.99919 0.8006 1.2977 0.9923 3212791 TimTec1_008222 Cc1ccc(SCCC(=O)N2CCC(CC2)C(=O)N)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F17 compound treatment -0.638 -0.81628 -0.7099 -0.672 -0.89837 -0.7683 -0.75 -0.96081 -0.8471 -1.3425 -0.9974 3087204 TimTec1_008223 Cc1ccc(NC(=O)C2(CCCC2)c3ccccc3)nc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F18 compound treatment 1.489 1.3107 0.9247 1.869 1.6426 0.9953 2.089 1.8782 1.0936 1.74 0.9976 3212792 TimTec1_008224 Cn1c(NCc2ccccc2)nc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F19 compound treatment 0.923 0.74472 0.6477 0.886 0.65963 0.5641 1.62 1.4092 0.9598 1.2538 0.9734 3212793 TimTec1_008225 CCOc1ccc2[nH]c(=O)c(cc2c1)C(N3CCCCC3)c4nnnn4CCOC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F20 compound treatment 0.229 0.050718 0.0441 -0.058 -0.28437 -0.2432 0.045 -0.16581 -0.1462 -0.1993 -0.6942 3087205 TimTec1_008226 O=C(Cc1ccccc1)Nc2ccc3COC(=O)c3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F21 compound treatment 1.81 1.6317 1.0255 1.707 1.4806 0.9482 1.91 1.6992 1.0472 1.7442 0.9991 3087206 TimTec1_008227 CN1CCc2nc3sc(C(=O)NC(C)(C)C)c(N)c3cc2C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F22 compound treatment -0.795 -0.97328 -0.8465 -0.418 -0.64437 -0.5511 0.071 -0.13981 -0.1233 -0.878 -0.8629 1361247 TimTec1_008228 CC1CCN(CC1)C(=O)Cn2cc(C#N)c3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F23 mock treatment 0.437 0.25872 0.225 0.243 0.01663 0.0142 0.23 0.019193 0.0169 0.1479 0.6541 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 F24 mock treatment 0.151 -0.027282 -0.0237 0.176 -0.05037 -0.0431 0.514 0.30319 0.2673 0.1158 0.4259 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G01 compound treatment -0.028 -0.20628 -0.1794 -0.865 -1.0914 -0.9334 0.365 0.15419 0.1359 -0.564 -0.5874 3212794 TimTec1_008229 Cc1cc(O)c2n(Cc3ccccc3Cl)nc[n+]2n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G02 compound treatment 0.818 0.63972 0.5564 0.282 0.05563 0.0476 2.788 2.5772 1.2363 1.0625 0.7832 3087207 TimTec1_008230 CCN(Cc1ccccc1)C(=O)C2CCN(Cc3ccc(cc3)C(F)(F)F)CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G03 compound treatment 1.086 0.90772 0.7582 1.116 0.88963 0.7208 3.424 3.2132 1.3302 1.6219 0.9584 3212795 TimTec1_008231 COC(=O)c1cc(no1)c2ccccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G04 compound treatment 2.03 1.8517 1.0833 0.609 0.38263 0.3272 0.031 -0.17981 -0.1585 0.7228 0.6326 3212865 TimTec1_008232 COc1ccc(Nc2nc(cs2)C(=O)N3CCN(C)CC3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G05 compound treatment 1.757 1.5787 1.0104 2.518 2.2916 1.1439 1.443 1.2322 0.8971 1.7617 0.9951 3087208 TimTec1_008233 OC(=O)CCN1Cc2ccccc2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G06 compound treatment 0.232 0.053718 0.0467 -0.014 -0.24037 -0.2056 -0.32 -0.53081 -0.468 -0.3619 -0.7051 1455909 TimTec1_008234 Cc1nc2ccc(N)cc2c(O)c1CC=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G07 compound treatment 0.018 -0.16028 -0.1394 -0.556 -0.78237 -0.6691 -1.253 -1.4638 -1.2906 -1.2119 -0.8298 3212866 TimTec1_008235 O=C(NCc1cccs1)C(C#N)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G08 compound treatment 0.811 0.63272 0.5503 0.754 0.52763 0.4512 0.01 -0.20081 -0.177 0.476 0.6491 1593691 TimTec1_008236 O=C(N1CCC(C1)c2ccccc2)c3ccco3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G09 compound treatment 0.236 0.057718 0.0502 0.355 0.12863 0.11 0.775 0.56419 0.4974 0.3797 0.7417 1260979 TimTec1_008237 CCCCC1CCC(CC1)C2CCC(CC2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G10 compound treatment -0.063 -0.24128 -0.2098 1.132 0.90563 0.7285 -0.188 -0.39881 -0.3516 0.0964 0.1154 3212867 TimTec1_008238 C(CC(c1ccco1)c2ccccc2)NCc3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G11 compound treatment -1.131 -1.3093 -1.1387 -1.087 -1.3134 -1.1232 -1.025 -1.2358 -1.0896 -1.935 -0.9998 3087209 TimTec1_008239 CCOc1ccc(Cc2c(Cl)nc(SC)nc2Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G12 compound treatment -1.636 -1.8143 -1.5779 -1.72 -1.9464 -1.6646 -1.375 -1.5858 -1.3982 -2.6793 -0.9974 3212868 TimTec1_008240 CCCC1CC(CCO1)c2csc(C)n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G13 compound treatment 0.523 0.34472 0.2998 -0.502 -0.72837 -0.6229 0.038 -0.17281 -0.1524 -0.2745 -0.3878 1554032 TimTec1_008241 COc1ccc(Br)cc1CNc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G14 compound treatment 1.968 1.7897 1.0678 2.952 2.7256 1.2182 3.405 3.1942 1.3278 2.0864 0.9961 1199876 TimTec1_008242 CCC1(C)CC(CCO1)C(CCN)c2ccc(C)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G15 compound treatment -0.769 -0.94728 -0.8239 -0.69 -0.91637 -0.7837 -0.739 -0.94981 -0.8374 -1.4116 -0.9996 1627384 TimTec1_008243 C(CN1CCOCC1)Nc2nc(nc3ccccc23)c4cccnc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G16 compound treatment 2.238 2.0597 1.1313 2.873 2.6466 1.2058 1.508 1.2972 0.9211 1.8811 0.9939 3087210 TimTec1_008244 COc1ccc(CNCc2ccncc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G17 compound treatment 0.358 0.17972 0.1563 0.733 0.50663 0.4333 0.794 0.58319 0.5142 0.6373 0.9231 3212869 TimTec1_008245 Cc1cc2c(ncnc2s1)N3CCC(CC3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G18 compound treatment -0.418 -0.59628 -0.5186 0.416 0.18963 0.1622 0.477 0.26619 0.2347 -0.0703 -0.1187 1721079 TimTec1_008246 COc1ccc(NC(CC=C)c2ccco2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G19 compound treatment 0.19 0.011718 0.0102 -0.173 -0.39937 -0.3415 -0.11 -0.32081 -0.2828 -0.3546 -0.7994 3212870 TimTec1_008247 CC(C)(C)NC(=O)C(C(=O)c1ccccc1)n2ccccc2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G20 compound treatment -0.083 -0.26128 -0.2272 -0.44 -0.66637 -0.5699 -0.537 -0.74781 -0.6593 -0.8409 -0.9337 1431012 TimTec1_008248 Clc1ccccc1CNCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G21 compound treatment -1.437 -1.6153 -1.4048 -0.967 -1.1934 -1.0206 -1.234 -1.4448 -1.2739 -2.1358 -0.9917 3212871 TimTec1_008249 CN(Cc1ccccc1)Cc2ccccc2F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G22 compound treatment 0.739 0.56072 0.4877 2.832 2.6056 1.1992 2.661 2.4502 1.214 1.6748 0.9437 3087211 TimTec1_008250 COc1cccc(CNCC(C)O)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G23 mock treatment 0.512 0.33372 0.2902 0.466 0.23963 0.2049 0.367 0.15619 0.1377 0.3654 0.9589 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 G24 mock treatment -0.118 -0.29628 -0.2577 -0.06 -0.28637 -0.2449 0.494 0.28319 0.2497 -0.146 -0.3361 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H01 compound treatment 0.908 0.72972 0.6346 -0.256 -0.48237 -0.4125 -0.123 -0.33381 -0.2943 -0.0417 -0.0513 1585571 TimTec1_008251 OC(=O)CSCC(=O)N1CCCCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H02 compound treatment 3.423 3.2447 1.3253 3.695 3.4686 1.3164 3.695 3.4842 1.3633 2.3123 0.9999 3212872 TimTec1_008252 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C32C(=O)N(CCc4ccccc4)c5ccccc53)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H03 compound treatment 0.2 0.021718 0.0189 0.571 0.34463 0.2947 0.434 0.22319 0.1968 0.2947 0.8303 1125791 TimTec1_008253 O=C(C(c1ccccc1)c2ccccc2)N3CCNCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H04 compound treatment -0.352 -0.53028 -0.4612 -0.318 -0.54437 -0.4656 1.43 1.2192 0.8922 -0.02 -0.018 3212873 TimTec1_008254 OC1=C(C(NC1=O)c2ccccc2)C(=O)c3ccco3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H05 compound treatment 0.35 0.17172 0.1493 1.074 0.84763 0.7001 2.321 2.1102 1.147 1.1526 0.8525 3087212 TimTec1_008255 OC(=O)CN1CCC(CC1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H06 compound treatment 1.037 0.85872 0.7338 0.992 0.76563 0.6548 0.825 0.61419 0.5415 1.1144 0.9926 3212874 TimTec1_008256 CC1(C)Cc2c(C#N)c(NC(=O)Cc3ccccc3)sc2C(C)(C)N1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H07 compound treatment 1.846 1.6677 1.0355 1.839 1.6126 0.987 0.336 0.12519 0.1104 1.2314 0.8583 3087213 TimTec1_008257 CC(C)OC(=O)c1cc2nc(cc(n2n1)C(F)(F)F)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H08 compound treatment 0.978 0.79972 0.6955 1.415 1.1886 0.8487 1.462 1.2512 0.9042 1.4136 0.9942 3212875 TimTec1_008258 CC(C)OC(=O)Cn1cc(C#N)c2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H09 compound treatment -1.796 -1.9743 -1.7171 -0.898 -1.1244 -0.9616 -1.463 -1.6738 -1.4758 -2.3985 -0.9751 1699078 TimTec1_008259 Oc1c(CN2CCOCC2)ccc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H10 compound treatment 0.759 0.58072 0.5051 1.278 1.0516 0.794 0.495 0.28419 0.2506 0.8947 0.9187 3212876 TimTec1_008260 NC1=C(C#N)C2(C(=O)N(CCc3ccccc3)c4ccccc42)C(=C(N)S1)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H11 compound treatment -0.337 -0.51528 -0.4481 -0.434 -0.66037 -0.5648 -0.595 -0.80581 -0.7105 -0.995 -0.983 1431998 TimTec1_008261 Brc1ccc2n(CCC#N)c(=O)oc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H12 compound treatment 0.466 0.28772 0.2502 0.552 0.32563 0.2785 0.23 0.019193 0.0169 0.315 0.8406 3212877 TimTec1_008262 CC1CCCC(C)N1C(=O)Cc2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H13 compound treatment 1.289 1.1107 0.8489 -0.429 -0.65537 -0.5605 0.669 0.45819 0.404 0.3997 0.3652 1131527 TimTec1_008263 CC1(C)Cc2ccccc2C(CC=C)N1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H14 compound treatment 3.309 3.1307 1.3108 1.742 1.5156 0.9588 2.703 2.4922 1.2215 2.0156 0.9919 1862477 TimTec1_008264 CC(C)C(=O)Nc1ccc(CN2CCOCC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H15 compound treatment 1.467 1.2887 0.9169 0.484 0.25763 0.2203 0.973 0.76219 0.672 1.0446 0.9021 1243642 TimTec1_008265 OC(=O)C(Cc1ccc(F)cc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H16 compound treatment 0.324 0.14572 0.1267 -0.484 -0.71037 -0.6075 1.126 0.91519 0.761 0.1618 0.1647 1432046 TimTec1_008266 CCc1cc2c(NCCO)ncnc2s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H17 compound treatment 1.306 1.1277 0.8558 1.743 1.5166 0.9591 1.679 1.4682 0.979 1.613 0.9983 1786471 TimTec1_008267 CN1CCN(CC2COc3ccccc3O2)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H18 compound treatment 0.568 0.38972 0.3389 0.62 0.39363 0.3366 0.352 0.14119 0.1245 0.4619 0.9357 3087214 TimTec1_008268 C=CCn1c(NCc2ccccc2)nc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H19 compound treatment -0.346 -0.52428 -0.456 -0.698 -0.92437 -0.7905 -0.807 -1.0178 -0.8974 -1.2378 -0.9671 1125869 TimTec1_008269 Brc1ccc(OCC(=O)OCC(=O)c2ccccc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H20 compound treatment 1.316 1.1377 0.8598 0.686 0.45963 0.3931 1.654 1.4432 0.9709 1.2839 0.9474 1178508 TimTec1_008270 CCC(=O)OC1(C(C)CN(C)CC1C)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H21 compound treatment -1.644 -1.8223 -1.5849 -0.916 -1.1424 -0.977 -1.444 -1.6548 -1.459 -2.3214 -0.9814 3212878 TimTec1_008271 COCc1[nH]nc2OC(=C(C#N)C(c12)c3ccc(OCC(=O)N)c(OC)c3)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H22 compound treatment 0.379 0.20072 0.1746 -0.047 -0.27337 -0.2338 0.311 0.10019 0.0883 0.0168 0.0551 1513547 TimTec1_008272 COc1cccc2c(=O)c3n(C)ncc3n(C)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H23 mock treatment 0.437 0.25872 0.225 0.495 0.26863 0.2297 0.349 0.13819 0.1218 0.3329 0.968 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 H24 mock treatment 0.089 -0.089282 -0.0777 0.136 -0.09037 -0.0773 0.136 -0.074807 -0.066 -0.1275 -0.9973 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I01 compound treatment -0.911 -1.0893 -0.9474 -0.655 -0.88137 -0.7538 -0.886 -1.0968 -0.967 -1.5405 -0.9942 1283957 TimTec1_008273 CC(=O)Nc1ccccc1c2nc3ccccc3s2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I02 compound treatment -0.855 -1.0333 -0.8987 -1.137 -1.3634 -1.166 -1.537 -1.7478 -1.541 -2.0817 -0.9768 3087215 TimTec1_008274 CC(C)NC(=O)C1CCN(Cc2ccc(C)cc2)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I03 compound treatment -0.082 -0.26028 -0.2264 -0.083 -0.30937 -0.2646 -0.261 -0.47181 -0.416 -0.5236 -0.9652 3212879 TimTec1_008275 COC(=O)c1cc(no1)c2ccccc2C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I04 compound treatment 0.974 0.79572 0.692 0.894 0.66763 0.571 1.392 1.1812 0.8775 1.2358 0.9848 3212880 TimTec1_008276 Cc1ccc(Nc2nc(cs2)C(=O)N(CC=C)CC=C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I05 compound treatment 3.291 3.1127 1.3085 2.805 2.5786 1.1948 3.109 2.8982 1.2869 2.1883 0.9992 3087216 TimTec1_008277 OC(=O)CC(CC(=O)Nc1nncs1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I06 compound treatment -0.577 -0.75528 -0.6569 -1.223 -1.4494 -1.2395 -1.347 -1.5578 -1.3735 -1.8879 -0.9616 3212881 TimTec1_008278 OC(=O)c1cc(on1)c2ccccc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I07 compound treatment 0.458 0.27972 0.2433 0.77 0.54363 0.4649 0.265 0.054193 0.0478 0.4365 0.8284 3087217 TimTec1_008279 CCC(=O)Nc1cc(ccc1N2CCOCC2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I08 compound treatment -0.237 -0.41528 -0.3612 -0.295 -0.52137 -0.4459 -0.129 -0.33981 -0.2996 -0.6389 -0.987 3212882 TimTec1_008280 CC(=O)OC1CCCCC1C2=CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I09 compound treatment -0.602 -0.78028 -0.6786 -0.167 -0.39337 -0.3364 0.012 -0.19881 -0.1753 -0.6872 -0.884 1632793 TimTec1_008281 Cc1sc2ncnc(Nc3ccccc3)c2c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I10 compound treatment -0.587 -0.76528 -0.6656 -0.495 -0.72137 -0.6169 -0.826 -1.0368 -0.9141 -1.2682 -0.9846 3212883 TimTec1_008282 CCCCc1nc2ccccc2c(N)c1CC.OCC(O)C1OC(=O)C(=C1O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I11 compound treatment 0.253 0.074718 0.065 0.067 -0.15937 -0.1363 0.048 -0.16281 -0.1435 -0.124 -0.5954 1288391 TimTec1_008283 CC1CCCC(C1)OC(=O)C2=C(C)N(C)C(=O)NC2c3ccccc3Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I12 compound treatment -1.331 -1.5093 -1.3126 -1.338 -1.5644 -1.3379 -1.63 -1.8408 -1.623 -2.4673 -0.9952 3087218 TimTec1_008284 CCN(CC)CCCOc1cccc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I13 compound treatment 0.849 0.67072 0.5833 0.776 0.54963 0.4701 0.507 0.29619 0.2611 0.7589 0.9566 3087219 TimTec1_008285 CCCC1C(=C(N)SC(=C1C#N)N)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I14 compound treatment 0.924 0.74572 0.6486 1.232 1.0056 0.7742 2.394 2.1832 1.1624 1.4926 0.9693 3212884 TimTec1_008286 Cc1nn(CC=C)cc1Cc2cn(CC=C)nc2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I15 compound treatment 1.265 1.0867 0.8389 3.915 3.6886 1.3404 1.736 1.5252 0.9968 1.8337 0.981 3212885 TimTec1_008287 CCc1ccc(cc1)C2N(CC3CCCO3)C(=O)C(=C2C(=O)c4ccco4)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I16 compound treatment 0.415 0.23672 0.2059 1.2 0.97363 0.76 0.011 -0.19981 -0.1762 0.4559 0.5651 1437719 TimTec1_008288 C=CCC(NCCc1ccccc1)c2ccco2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I17 compound treatment 1.683 1.5047 0.9883 0.753 0.52663 0.4504 2.59 2.3792 1.201 1.524 0.9412 3087220 TimTec1_008289 OC(=O)c1cc2[nH]c3CCCCc3c2cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I18 compound treatment -1.1 -1.2783 -1.1117 -0.968 -1.1944 -1.0215 -1.49 -1.7008 -1.4996 -2.0974 -0.9856 3212886 TimTec1_008290 CC1(C)CC(CC(C)(C)N1)NCc2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I19 compound treatment 2.266 2.0877 1.1373 3.607 3.3806 1.3063 2.652 2.4412 1.2124 2.1108 0.9984 3211182 TimTec1_008291 O=C(NCc1ccccc1)C(C(=O)c2ccccc2)n3ccccc3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I20 compound treatment -1.245 -1.4233 -1.2378 -1.532 -1.7584 -1.5038 -1.281 -1.4918 -1.3153 -2.3423 -0.9966 3087221 TimTec1_008292 Fc1ccc(CNCCN2CCOCC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I21 compound treatment 2.713 2.5347 1.2224 2.037 1.8106 1.0393 2.657 2.4462 1.2133 2.0063 0.9974 3211183 TimTec1_008293 COc1cccc(CN2CCC(CC2)C(=O)N3CCc4ccccc4C3)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I22 compound treatment 2.645 2.4667 1.2107 2.681 2.4546 1.1737 2.787 2.5762 1.2361 2.0903 0.9998 1485172 TimTec1_008294 CCN(CC)CCNC1CCN(C)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I23 mock treatment 0.076 -0.10228 -0.089 0.207 -0.01937 -0.0166 0.19 -0.020807 -0.0183 -0.0715 -0.7746 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 I24 mock treatment -0.209 -0.38728 -0.3368 0.068 -0.15837 -0.1354 0.0 -0.21081 -0.1859 -0.38 -0.9316 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J01 compound treatment 0.424 0.24572 0.2137 0.032 -0.19437 -0.1662 0.706 0.49519 0.4366 0.2795 0.544 1316790 TimTec1_008295 CC1CCCC(C)N1C(=O)CCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J02 compound treatment 2.723 2.5447 1.2241 3.961 3.7346 1.3452 3.57 3.3592 1.3484 2.2619 0.999 1111854 TimTec1_008296 Cc1ccc2[nH]c(nc2c1)c3ccccn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J03 compound treatment 3.786 3.6077 1.3673 3.721 3.4946 1.3194 3.656 3.4452 1.3587 2.3356 0.9999 3211184 TimTec1_008297 OC(=O)C1CC=CCC1C(=O)NCc2cccnc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J04 compound treatment 0.185 0.0067175 0.0058 1.832 1.6056 0.985 1.738 1.5272 0.9974 1.1479 0.8189 3087222 TimTec1_008298 Clc1ccc(OCCn2ccccc2=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J05 compound treatment 2.876 2.6977 1.249 2.774 2.5476 1.1896 3.562 3.3512 1.3475 2.1859 0.9987 3211185 TimTec1_008299 CC(C)(C)C1CC(n2nc(cc2N1)C(=O)O)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J06 compound treatment 0.275 0.096718 0.0841 0.445 0.21863 0.187 0.083 -0.12781 -0.1127 0.0915 0.3909 3087264 TimTec1_008300 CC1(CC2CC(C)(C)C1)CN2C(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J07 compound treatment 1.02 0.84172 0.7251 0.916 0.68963 0.5898 1.125 0.91419 0.7605 1.1982 0.9944 1784956 TimTec1_008301 CCCCC(CC)C(=O)Nc1ccc(C#N)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J08 compound treatment 0.607 0.42872 0.3729 0.454 0.22763 0.1947 0.953 0.74219 0.6544 0.7055 0.9069 3087265 TimTec1_008302 CCOc1cc(CO)ccc1OCC(=O)N2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J09 compound treatment 1.043 0.86472 0.7369 0.878 0.65163 0.5573 1.253 1.0422 0.8198 1.2205 0.9881 3087266 TimTec1_008303 O=C(Nc1nonc1OCCOc2nonc2NC(=O)c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J10 compound treatment -0.526 -0.70428 -0.6125 -0.052 -0.27837 -0.2381 0.573 0.36219 0.3193 -0.3067 -0.4198 3087267 TimTec1_008304 N#Cc1cn(CCCOc2ccccc2)c3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J11 compound treatment 0.908 0.72972 0.6346 0.456 0.22963 0.1964 0.571 0.36019 0.3176 0.6631 0.9006 1740843 TimTec1_008305 CCOC(=O)C1=C(N)c2ccccc2CC31CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J12 compound treatment -0.064 -0.24228 -0.2107 0.741 0.51463 0.4401 0.672 0.46119 0.4066 0.3672 0.5781 3087268 TimTec1_008306 CCOC(=O)[C@@H]1CSC(N1)c2ccc(OC)c(OC)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J13 compound treatment 2.689 2.5107 1.2183 3.336 3.1096 1.2727 3.242 3.0312 1.3059 2.1922 0.9996 3087269 TimTec1_008307 CC(=O)Nc1nc2nc(cc(O)n2n1)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J14 compound treatment 2.321 2.1427 1.1489 3.589 3.3626 1.3042 3.451 3.2402 1.3337 2.1863 0.9979 3211186 TimTec1_008308 CCCn1nnc(NC(=O)COc2ccccc2)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J15 compound treatment 2.621 2.4427 1.2064 2.558 2.3316 1.1514 2.962 2.7512 1.2647 2.0914 0.9993 1488887 TimTec1_008309 CC1(C)CC(=CC(C)(C)N1)c2c[nH]c(c2)C3=CC(C)(C)NC(C)(C)C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J16 compound treatment 2.028 1.8497 1.0828 3.387 3.1606 1.2793 3.1 2.8892 1.2856 2.106 0.997 3087270 TimTec1_008310 Oc1ncnc2n(Cc3ccc(F)cc3)nnc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J17 compound treatment -0.03 -0.20828 -0.1811 0.741 0.51463 0.4401 0.707 0.49619 0.4375 0.4021 0.622 1236834 TimTec1_008311 CC(=O)NC1CCC(C1)(C(=O)O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J18 compound treatment 1.568 1.3897 0.9517 2.372 2.1456 1.115 0.833 0.62219 0.5486 1.5099 0.9647 1179590 TimTec1_008312 CCC(CO)NC(=O)c1cc2sc3ccccc3c2s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J19 compound treatment 0.308 0.12972 0.1128 1.219 0.99263 0.7685 1.021 0.81019 0.7072 0.9171 0.8731 1729523 TimTec1_008313 Cc1nc(C)c(CC=C)c(NCCO)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J20 compound treatment 0.3 0.12172 0.1059 0.685 0.45863 0.3922 0.22 0.009193 0.0081 0.2923 0.7192 3087271 TimTec1_008314 Cc1ccc(NCc2ccc(O)c3ncccc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J21 compound treatment -0.92 -1.0983 -0.9552 -0.401 -0.62737 -0.5365 -0.548 -0.75881 -0.669 -1.2475 -0.9718 3211187 TimTec1_008315 Nc1c(C#N)sc2nc(cc(c12)C(F)(F)F)c3ccncc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J22 compound treatment -0.752 -0.93028 -0.8091 -0.411 -0.63737 -0.5451 0.459 0.24819 0.2188 -0.6555 -0.6556 3087272 TimTec1_008316 O=C(CS(=O)(=O)Cc1ccccc1)Nc2nccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J23 mock treatment 0.327 0.14872 0.1293 -0.132 -0.35837 -0.3065 0.013 -0.19781 -0.1744 -0.203 -0.5404 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 J24 mock treatment 0.195 0.016718 0.0145 0.555 0.32863 0.2811 0.701 0.49019 0.4322 0.4202 0.8147 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K01 compound treatment 1.478 1.2997 0.9208 -0.419 -0.64537 -0.5519 0.981 0.77019 0.6791 0.6051 0.4763 3211188 TimTec1_008317 O=C(Nc1cccnc1)c2cc(on2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K02 compound treatment 0.875 0.69672 0.6059 0.426 0.19963 0.1707 3.482 3.2712 1.3376 1.2207 0.8257 3211189 TimTec1_008318 COc1ccc(CN2CCC(CC2)C(=O)NC3CCCC3)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K03 compound treatment 0.312 0.13372 0.1163 -0.625 -0.85137 -0.7281 -0.462 -0.67281 -0.5932 -0.6957 -0.7352 1391647 TimTec1_008319 COC(=O)c1cc(no1)c2ccc(OCc3ccccc3)c(OC)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K04 compound treatment -0.084 -0.26228 -0.2281 3.021 2.7946 1.2287 2.585 2.3742 1.2001 1.2705 0.7333 1291005 TimTec1_008320 CC(C)NC(=O)CC1Nc2ccccc2NC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K05 compound treatment 11.022 10.844 1.7127 10.688 10.462 1.669 12.671 12.46 1.7652 2.9715 0.9997 3087273 TimTec1_008321 OC(=O)C(N1CCCCC1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K06 compound treatment 1.092 0.91372 0.7611 1.132 0.90563 0.7285 0.449 0.23819 0.21 0.9813 0.9134 3211190 TimTec1_008322 Nc1ncc(c2ccccc2)n1CC3CCCO3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K07 compound treatment -0.267 -0.44528 -0.3873 0.064 -0.16237 -0.1389 -0.151 -0.36181 -0.319 -0.4879 -0.9373 3211191 TimTec1_008323 C(NCc1ccco1)C2CC3CC2C=C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K08 compound treatment 0.367 0.18872 0.1641 0.256 0.02963 0.0253 -0.089 -0.29981 -0.2643 -0.0432 -0.1385 3087274 TimTec1_008324 CC(Sc1ccc(C)cc1)C(=O)NCC2CCCO2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K09 compound treatment 0.585 0.40672 0.3537 0.763 0.53663 0.4589 0.46 0.24919 0.2197 0.596 0.9618 3211192 TimTec1_008325 COC(=O)C1=C(C)C(NC(=O)N1)c2ccc(OC)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K10 compound treatment 0.694 0.51572 0.4485 1.025 0.79863 0.6749 0.756 0.54519 0.4807 0.9261 0.983 3087275 TimTec1_008326 CC1COC(OC1)C2C(C)CC(=CC2C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K11 compound treatment 0.851 0.67272 0.5851 0.269 0.04263 0.0365 1.305 1.0942 0.8421 0.845 0.8236 1256258 TimTec1_008327 O=C(CN1C(=O)c2ccccc2C1=O)Oc3ccc4ccccc4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K12 compound treatment -1.803 -1.9813 -1.7231 -3.008 -3.2344 -2.7661 -2.295 -2.5058 -2.2093 -3.8674 -0.9823 1145508 TimTec1_008328 CC(CC1OCC(CN2CCCCC2)O1)CC(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K13 compound treatment 1.281 1.1027 0.8456 0.933 0.70663 0.6043 4.0 3.7892 1.3966 1.6434 0.944 1142153 TimTec1_008329 COC(=O)c1ccc(CNC(C)(C)C)o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K14 compound treatment 2.539 2.3607 1.1916 3.392 3.1656 1.28 2.978 2.7672 1.2672 2.1585 0.9995 1277743 TimTec1_008330 CCC1(C)CC(CCN)(CCO1)c2ccc(F)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K15 compound treatment 1.297 1.1187 0.8521 0.579 0.35263 0.3016 1.437 1.2262 0.8948 1.1827 0.9299 1433041 TimTec1_008331 OC(=O)c1c(sc2CCCCc12)n3cccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K16 compound treatment 1.01 0.83172 0.7199 0.762 0.53563 0.4581 2.385 2.1742 1.1606 1.3502 0.9373 1402408 TimTec1_008332 NC(Cc1ccccc1)C(O)(CC=C)CC=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K17 compound treatment 2.808 2.6297 1.2381 3.694 3.4676 1.3163 3.333 3.1222 1.3183 2.2359 0.9996 3211193 TimTec1_008333 Cc1ccc(C(=O)NCc2ccco2)c(C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K18 compound treatment 0.14 -0.038282 -0.0333 -0.201 -0.42737 -0.3655 0.583 0.37219 0.3282 -0.0408 -0.0828 1696859 TimTec1_008334 C(NCc1ccc2OCOc2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K19 compound treatment -0.594 -0.77228 -0.6717 -0.983 -1.2094 -1.0343 -1.019 -1.2298 -1.0843 -1.6109 -0.981 3211194 TimTec1_008335 O=C(NC1CCCCC1)C(C(=O)c2ccccc2)n3ccccc3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K20 compound treatment -0.056 -0.23428 -0.2038 -0.138 -0.36437 -0.3116 0.085 -0.12581 -0.1109 -0.3616 -0.9308 1125091 TimTec1_008336 CCc1ccc(CNCC2CCCO2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K21 compound treatment -1.424 -1.6023 -1.3935 -1.606 -1.8324 -1.5671 -1.295 -1.5058 -1.3276 -2.4758 -0.9975 3211195 TimTec1_008337 CCN(CC)C(=O)C1CCN(Cc2ccc(Br)cc2)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K22 compound treatment -0.928 -1.1063 -0.9621 0.76 0.53363 0.4564 0.139 -0.071807 -0.0633 -0.3286 -0.308 3087276 TimTec1_008338 CC(N1CCNCC1)c2ccc(C)c(C)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K23 mock treatment 0.741 0.56272 0.4894 0.191 -0.03537 -0.0302 1.03 0.81919 0.712 0.6762 0.7821 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 K24 mock treatment -0.171 -0.34928 -0.3038 -0.196 -0.42237 -0.3612 -1.8 -2.0108 -1.7729 -1.4075 -0.7672 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L01 compound treatment 0.871 0.69272 0.6025 0.772 0.54563 0.4666 1.493 1.2822 0.9156 1.1459 0.9619 1503250 TimTec1_008339 COc1ccccc1C(=O)N2CCNCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L02 compound treatment 1.906 1.7277 1.0517 1.03 0.80363 0.6775 1.585 1.3742 0.948 1.5457 0.9847 3087277 TimTec1_008340 Clc1cccc(CNCc2ccco2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L03 compound treatment 1.872 1.6937 1.0426 1.719 1.4926 0.9519 1.518 1.3072 0.9247 1.6854 0.9987 1788809 TimTec1_008341 OC(=O)CCCC(=O)Nc1ccccc1n2ccnc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L04 compound treatment -0.921 -1.0993 -0.9561 0.153 -0.07337 -0.0627 -0.444 -0.65481 -0.5773 -0.9215 -0.8238 3211196 TimTec1_008342 O=C(CCCOc1ccccc1)Nc2nncs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L05 compound treatment 0.575 0.39672 0.345 1.892 1.6656 1.0016 1.696 1.4852 0.9844 1.3458 0.9306 3087278 TimTec1_008343 CCc1ccc(cc1)c2nc(N)sc2CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L06 compound treatment 0.835 0.65672 0.5712 1.124 0.89763 0.7246 1.293 1.0822 0.8371 1.2314 0.9885 3211197 TimTec1_008344 CCCC(=O)N(CC)Cc1cc2cc(OC)ccc2nc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L07 compound treatment -0.267 -0.44528 -0.3873 -0.318 -0.54437 -0.4656 -0.19 -0.40081 -0.3534 -0.6964 -0.9932 3087279 TimTec1_008345 FC(F)(F)C(=O)N1CCN(CC1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L08 compound treatment 2.54 2.3617 1.1918 2.593 2.3666 1.1579 2.429 2.2182 1.1696 2.0318 0.9999 3211198 TimTec1_008346 C(N1CCN(CC1)c2ccccn2)c3cn4ccccc4n3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L09 compound treatment -1.079 -1.2573 -1.0935 -0.723 -0.94937 -0.8119 -1.622 -1.8328 -1.616 -2.0331 -0.962 1481135 TimTec1_008347 COC(=O)c1ccc(Oc2cc(cc(c2)C(=O)OC)C(=O)OC)c(N)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L10 compound treatment 1.273 1.0947 0.8423 1.819 1.5926 0.9813 1.063 0.85219 0.7293 1.4739 0.9927 1245186 TimTec1_008348 CC1CCCCN1C(=O)Cn2c(C)c(C#N)c3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L11 compound treatment 0.982 0.80372 0.699 0.633 0.40663 0.3478 -0.044 -0.25481 -0.2247 0.4746 0.5842 1471585 TimTec1_008349 O=S(=O)(c1nc(oc1N2CCCCC2)c3ccco3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L12 compound treatment -0.117 -0.29528 -0.2568 -0.021 -0.24737 -0.2116 -0.136 -0.34681 -0.3058 -0.447 -0.9891 3087280 TimTec1_008350 CN1CCC(CC1)OC(=O)c2ccc(F)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L13 compound treatment 0.093 -0.085282 -0.0742 0.108 -0.11837 -0.1012 0.32 0.10919 0.0963 -0.0457 -0.2888 3087281 TimTec1_008351 CCc1ccc(nc1)c2ccc(C#N)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L14 compound treatment 2.234 2.0557 1.1304 2.326 2.0996 1.1054 2.106 1.8952 1.0978 1.9247 0.9999 3211199 TimTec1_008352 CCCOc1cccc(c1)C(=O)Nc2nnn(C)n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L15 compound treatment -0.068 -0.24628 -0.2142 -0.102 -0.32837 -0.2808 -0.246 -0.45681 -0.4028 -0.5183 -0.9676 3087282 TimTec1_008353 CCOC(=O)c1ncn2c1C(=O)OC2(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L16 compound treatment 1.626 1.4477 0.9705 0.032 -0.19437 -0.1662 0.421 0.21019 0.1853 0.5714 0.5702 3211200 TimTec1_008354 Cc1ccc(cc1)C2SC(=O)NC3=C2C(=O)c4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L17 compound treatment 1.616 1.4377 0.9673 3.317 3.0906 1.2702 3.25 3.0392 1.307 2.0465 0.9918 1784411 TimTec1_008355 CN(C)CC(O)COc1cccc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L18 compound treatment 0.25 0.071718 0.0624 0.138 -0.08837 -0.0756 0.2 -0.010807 -0.0095 -0.0131 -0.1333 3211201 TimTec1_008356 COC(=O)Cn1c(Cc2ccccc2)nc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L19 compound treatment -0.637 -0.81528 -0.7091 -1.007 -1.2334 -1.0548 -1.804 -2.0148 -1.7764 -2.044 -0.9358 3211386 TimTec1_008357 CCCc1nc2sc3CCCCc3c2c(=O)[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L20 compound treatment 1.347 1.1687 0.8721 1.901 1.6746 1.0041 1.74 1.5292 0.998 1.6594 0.998 3087283 TimTec1_008358 COc1cccc(NCc2ccc(O)c3ncccc23)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L21 compound treatment 1.063 0.88472 0.7469 2.04 1.8136 1.0401 1.962 1.7512 1.0612 1.6444 0.9888 1186739 TimTec1_008359 Nc1ccc(cc1N2CCCCC2)N3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L22 compound treatment 0.361 0.18272 0.1589 1.026 0.79963 0.6754 0.5 0.28919 0.255 0.6289 0.8508 3087284 TimTec1_008360 CC1CCc2c(NCCC3CCCN3C)n4ncnc4nc2C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L23 mock treatment 0.423 0.24472 0.2128 0.212 -0.01437 -0.0123 0.063 -0.14781 -0.1303 0.0405 0.1623 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 L24 mock treatment 0.506 0.32772 0.285 0.282 0.05563 0.0476 0.048 -0.16281 -0.1435 0.1091 0.3383 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M01 compound treatment -0.598 -0.77628 -0.6751 -0.595 -0.82137 -0.7025 -0.791 -1.0018 -0.8833 -1.3053 -0.9926 3211387 TimTec1_008361 O=C(N1CCCC1)c2cc(on2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M02 compound treatment -0.151 -0.32928 -0.2864 -0.047 -0.27337 -0.2338 -1.0 -1.2108 -1.0675 -0.9167 -0.8114 3211388 TimTec1_008362 COc1cccc(CN2CCC(CC2)C(=O)NC(C)C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M03 compound treatment 1.73 1.5517 1.0025 1.814 1.5876 0.9799 0.614 0.40319 0.3555 1.3497 0.9333 1578709 TimTec1_008363 CC(C)Oc1snc(Cl)c1C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M04 compound treatment 1.985 1.8067 1.0721 0.969 0.74263 0.6351 2.394 2.1832 1.1624 1.6568 0.9722 1479613 TimTec1_008364 CCOC(=O)c1cc(CC)sc1NC(=O)CC2Nc3ccccc3NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M05 compound treatment -0.105 -0.28328 -0.2464 -0.233 -0.45937 -0.3929 0.156 -0.054807 -0.0483 -0.397 -0.8514 3087285 TimTec1_008365 Cc1ccc(OCC(=O)Oc2ccccn2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M06 compound treatment -1.287 -1.4653 -1.2744 -1.145 -1.3714 -1.1728 -1.098 -1.3088 -1.154 -2.0791 -0.999 3211389 TimTec1_008366 OC(=O)C1C2OC3(CN(Cc4ccncc4)C(=O)C13)C=C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M07 compound treatment 3.09 2.9117 1.281 3.977 3.7506 1.3468 3.202 2.9912 1.3003 2.2679 0.9998 1127485 TimTec1_008367 OC(=O)CC1Nc2ccccc2NC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M08 compound treatment 0.824 0.64572 0.5616 0.861 0.63463 0.5427 0.864 0.65319 0.5759 0.9701 0.9997 1124983 TimTec1_008368 CCC(=O)N(CCC(C1CCOC(C)(C)C1)c2ccccc2)Cc3ccc(OC)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M09 compound treatment 1.012 0.83372 0.7209 -0.497 -0.72337 -0.6186 0.933 0.72219 0.6367 0.4267 0.3731 3087286 TimTec1_008369 COC(=O)CN1C(c2ccccc2)c3cc(Br)ccc3N=C1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M10 compound treatment 0.902 0.72372 0.6294 0.646 0.41963 0.3589 0.641 0.43019 0.3793 0.7896 0.9655 3211390 TimTec1_008370 CCn1ncc(Cc2cnn(CC)c2C)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M11 compound treatment 0.24 0.061718 0.0537 1.015 0.78863 0.6696 0.557 0.34619 0.3052 0.5938 0.8048 3211391 TimTec1_008371 OC(=O)c1cccc(c1)c2ccc(/C=C\3/SC(=O)N(C3=O)c4ccccc4)o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M12 compound treatment -0.488 -0.66628 -0.5795 -0.239 -0.46537 -0.398 -0.453 -0.66381 -0.5853 -0.9022 -0.9864 3087287 TimTec1_008372 CC1=CCC2COC(C1C2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M13 compound treatment 1.327 1.1487 0.8642 1.994 1.7676 1.0285 1.233 1.0222 0.8109 1.5609 0.9948 1012735 TimTec1_008373 CCOC(=O)c1c(C)[nH]c(C(=O)O)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M14 compound treatment 1.467 1.2887 0.9169 1.606 1.3796 0.9161 2.816 2.6052 1.241 1.7748 0.989 3211392 TimTec1_008374 Cc1ccccc1CNCc2cccnc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M15 compound treatment 2.543 2.3647 1.1923 1.65 1.4236 0.9304 1.358 1.1472 0.8639 1.7243 0.99 3087288 TimTec1_008375 CN1CCN(CC1)C(=O)Cc2ccc(F)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M16 compound treatment 0.822 0.64372 0.5598 0.635 0.40863 0.3495 1.47 1.2592 0.9072 1.0488 0.9348 1676992 TimTec1_008376 CNCC(O)COc1cccc(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M17 compound treatment 2.474 2.2957 1.1793 1.42 1.1936 0.8506 2.11 1.8992 1.0988 1.8064 0.9911 3211393 TimTec1_008377 O=C(NCc1ccc(cc1)c2nc3ccccc3s2)c4cccnc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M18 compound treatment 0.218 0.039718 0.0345 0.196 -0.03037 -0.026 0.174 -0.036807 -0.0325 -0.0138 -0.2551 3087289 TimTec1_008378 Cc1ccc(CNCCN2CCOCC2)o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M19 compound treatment 1.073 0.89472 0.7518 0.938 0.71163 0.6086 1.089 0.87819 0.7426 1.2142 0.9957 3211394 TimTec1_008379 CN(Cc1cn[nH]c1c2ccc(C)cc2)Cc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M20 compound treatment -0.078 -0.25628 -0.2229 -0.097 -0.32337 -0.2766 -0.292 -0.50281 -0.4433 -0.5443 -0.9582 1168279 TimTec1_008380 CN1CCC(CC1)NCc2ccccc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M21 compound treatment 2.143 1.9647 1.1101 2.084 1.8576 1.0508 2.87 2.6592 1.2499 1.9692 0.9973 3211395 TimTec1_008381 CCN(Cc1ccccc1)C(=O)C2CCN(Cc3ccc(OC)cc3)CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M22 compound treatment 0.889 0.71072 0.6181 1.368 1.1416 0.8306 0.92 0.70919 0.6253 1.1974 0.99 3087290 TimTec1_008382 OC(=O)CCC(=O)Nc1ccc(CN2CCCC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M23 mock treatment -0.832 -1.0103 -0.8787 -0.613 -0.83937 -0.7178 -0.65 -0.86081 -0.759 -1.3599 -0.9962 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 M24 mock treatment 0.319 0.14072 0.1224 0.326 0.09963 0.0852 0.212 0.001193 0.0011 0.1205 0.8078 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N01 compound treatment 1.033 0.85472 0.7318 1.245 1.0186 0.7799 1.453 1.2422 0.9009 1.3929 0.9961 3211396 TimTec1_008383 CC(O)CNCc1cccc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N02 compound treatment 0.461 0.28272 0.2459 0.832 0.60563 0.5179 1.316 1.1052 0.8467 0.9299 0.9093 3087291 TimTec1_008384 C(NCc1cccc2ccccc12)c3ccco3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N03 compound treatment 1.917 1.7387 1.0546 2.292 2.0656 1.0982 2.42 2.2092 1.1678 1.9171 0.9991 3211397 TimTec1_008385 CC(=O)N1C(Cc2c([nH]c3ccccc23)C1(C)C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N04 compound treatment 0.232 0.053718 0.0467 0.776 0.54963 0.4701 1.481 1.2702 0.9113 0.8245 0.8033 3087292 TimTec1_008386 CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N05 compound treatment -0.112 -0.29028 -0.2525 0.118 -0.10837 -0.0927 -0.035 -0.24581 -0.2167 -0.3244 -0.9392 1389054 TimTec1_008387 C1CN(CCO1)c2cc(nc(n2)c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N06 compound treatment 1.076 0.89772 0.7533 0.506 0.27963 0.2391 0.352 0.14119 0.1245 0.6449 0.806 1256237 TimTec1_008388 Nc1ccc2nc(CCCc3nc4ccc(N)cc4s3)sc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N07 compound treatment 0.422 0.24372 0.212 0.361 0.13463 0.1151 -0.683 -0.89381 -0.7881 -0.2661 -0.3229 1651407 TimTec1_008389 CCOC(=O)c1ccc(cc1)N2CCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N08 compound treatment -0.5 -0.67828 -0.5899 -0.591 -0.81737 -0.699 -0.711 -0.92181 -0.8127 -1.2134 -0.9917 3087340 TimTec1_008390 FC(F)(F)c1cccc(NCc2cn3ccccc3n2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N09 compound treatment 1.509 1.3307 0.9317 1.582 1.3556 0.9082 1.622 1.4112 0.9604 1.6168 0.9997 1133793 TimTec1_008391 NC(=S)c1cc2cccc(CC=C)c2oc1=N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N10 compound treatment -0.894 -1.0723 -0.9326 -0.547 -0.77337 -0.6614 0.062 -0.14881 -0.1312 -0.996 -0.8655 3087341 TimTec1_008392 Oc1ccc(CNc2cccc(Cl)c2)c3cccnc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N11 compound treatment 1.977 1.7987 1.0701 2.581 2.3546 1.1557 1.846 1.6352 1.0293 1.8793 0.9988 1331799 TimTec1_008393 O=C(N1CCCn2c1nc3ccccc23)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N12 compound treatment 0.995 0.81672 0.7103 1.212 0.98563 0.7654 1.331 1.1202 0.8529 1.3444 0.9971 3087342 TimTec1_008394 COc1ccc(cc1)C(=O)OC(C)CN2CCN(C)CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N13 compound treatment 2.453 2.2747 1.1753 3.129 2.9026 1.2445 2.813 2.6022 1.2405 2.1133 0.9997 1365632 TimTec1_008395 OC1=C(C(C2=C(O)CCCC2=O)c3ccccc3)C(=O)CCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N14 compound treatment 1.04 0.86172 0.7353 0.713 0.48663 0.4162 1.738 1.5272 0.9974 1.2407 0.9491 3211398 TimTec1_008396 CCCC(=O)Nc1ccc2oc(=O)ccc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N15 compound treatment -0.298 -0.47628 -0.4142 -0.916 -1.1424 -0.977 -0.849 -1.0598 -0.9344 -1.3427 -0.9496 1175335 TimTec1_008397 OC1(C#CCN2CCCCC2)C3CCCC3c4ccccc41 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N16 compound treatment -0.467 -0.64528 -0.5612 -0.479 -0.70537 -0.6032 -0.472 -0.68281 -0.602 -1.0199 -0.9995 1871509 TimTec1_008398 CCNc1nnc(s1)c2ccc(C)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N17 compound treatment 0.646 0.46772 0.4068 0.829 0.60263 0.5154 1.156 0.94519 0.7755 0.9801 0.9646 1297935 TimTec1_008399 CSc1nc(C)c(CC=C)c(Nc2ccccc2)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N18 compound treatment 1.326 1.1477 0.8638 -0.306 -0.53237 -0.4553 1.424 1.2132 0.8899 0.7496 0.5674 3087343 TimTec1_008400 Clc1ccc(OCC(=O)n2cnnc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N19 compound treatment 0.63 0.45172 0.3929 0.577 0.35063 0.2999 0.152 -0.058807 -0.0518 0.37 0.7446 1787965 TimTec1_008401 COc1cc(ccc1OCc2ccccc2)c3cc(C#N)on3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N20 compound treatment 0.484 0.30572 0.2659 0.478 0.25163 0.2152 0.897 0.68619 0.605 0.6271 0.9022 3087344 TimTec1_008402 COc1ccc(cc1OC)C(=O)OCC(=O)Nc2sc3CCCc3c2C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N21 compound treatment 2.099 1.9207 1.0998 2.587 2.3606 1.1568 1.771 1.5602 1.0074 1.8845 0.9984 3211399 TimTec1_008403 CC(C)N1CCCc2cc(CN)ccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N22 compound treatment 0.059 -0.11928 -0.1037 0.322 0.09563 0.0818 1.03 0.81919 0.712 0.3984 0.5502 1235712 TimTec1_008404 CC1=C(C(c2ccco2)c3c(N)c(C#N)sc3N1)C(=O)OCC=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N23 mock treatment 0.391 0.21272 0.185 0.795 0.56863 0.4863 0.737 0.52619 0.4639 0.6554 0.9402 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 N24 mock treatment 0.589 0.41072 0.3572 0.626 0.39963 0.3418 0.78 0.56919 0.5018 0.6933 0.9842 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O01 compound treatment 1.904 1.7257 1.0512 2.086 1.8596 1.0513 3.98 3.7692 1.3945 2.019 0.9905 3087345 TimTec1_008405 CCc1c(C)sc(NC(=O)c2cc(on2)c3ccccc3)c1C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O02 compound treatment 2.425 2.2467 1.1699 2.586 2.3596 1.1566 3.19 2.9792 1.2986 2.0929 0.9986 3211400 TimTec1_008406 CCOC(=O)C1CCN(CC1)C(=O)C(C(=O)c2ccccc2)n3ccccc3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O03 compound treatment 1.336 1.1577 0.8678 1.61 1.3836 0.9174 0.754 0.54319 0.4789 1.3072 0.9679 1120969 TimTec1_008407 OCC(NCc1ccccc1)C#CCN2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O04 compound treatment 0.753 0.57472 0.4998 1.259 1.0326 0.7859 1.075 0.86419 0.7355 1.167 0.9833 3211401 TimTec1_008408 Clc1c(sc2ccccc12)C(=O)N(CC#N)CC#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O05 compound treatment 3.08 2.9017 1.2796 3.531 3.3046 1.2972 3.71 3.4992 1.365 2.2758 0.9996 3087346 TimTec1_008409 Cc1cccc(c1)C(=O)OCCN2CCOCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O06 compound treatment -0.306 -0.48428 -0.4212 1.469 1.2426 0.8687 0.582 0.37119 0.3273 0.4473 0.4388 1523381 TimTec1_008410 NCCc1c([nH]c2ccc(Br)cc12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O07 compound treatment -0.791 -0.96928 -0.843 -0.078 -0.30437 -0.2603 -0.194 -0.40481 -0.3569 -0.8431 -0.8858 3087347 TimTec1_008411 CC1CCCC(C)N1Cc2ccc(N)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O08 compound treatment -0.823 -1.0013 -0.8708 -0.752 -0.97837 -0.8367 -1.6 -1.8108 -1.5966 -1.9076 -0.9529 1667083 TimTec1_008412 CCOC(=O)CC1(O)CCOC(C)(C)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O09 compound treatment 0.908 0.72972 0.6346 -0.368 -0.59437 -0.5083 -0.785 -0.99581 -0.878 -0.434 -0.3626 1350048 TimTec1_008413 OC(=O)CCCC(=O)Nc1nccs1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O10 compound treatment -0.464 -0.64228 -0.5586 0.361 0.13463 0.1151 0.424 0.21319 0.188 -0.1475 -0.2456 3087348 TimTec1_008414 CC1=CCC(CC1)C2OCC3CC=C(C)C2C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O11 compound treatment 1.067 0.88872 0.7489 1.489 1.2626 0.876 0.506 0.29519 0.2603 1.0884 0.9212 1227036 TimTec1_008415 C(NCc1ccco1)C2OCc3ccccc3CO2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O12 compound treatment 0.091 -0.087282 -0.0759 0.698 0.47163 0.4033 0.244 0.033193 0.0293 0.2059 0.5005 3211402 TimTec1_008416 COc1ccc(cc1)C(CCNCc2ccccc2)C3CCOC(C)(C)C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O13 compound treatment 0.075 -0.10328 -0.0898 0.539 0.31263 0.2674 0.013 -0.19781 -0.1744 0.0018 0.0055 1661425 TimTec1_008417 CCc1ccccc1NC(=O)CC2Nc3ccccc3NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O14 compound treatment -0.022 -0.20028 -0.1742 1.338 1.1116 0.8187 1.402 1.1912 0.8814 0.881 0.7248 1171536 TimTec1_008418 CC(C)(C)c1ccc(CNCc2ccco2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O15 compound treatment 0.127 -0.051282 -0.0446 0.39 0.16363 0.1399 0.26 0.049193 0.0434 0.0801 0.5229 3211403 TimTec1_008419 Cc1ccc(cc1)N2CC(CC2=O)C(=O)NCc3ccccn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O16 compound treatment 1.104 0.92572 0.7669 1.608 1.3816 0.9168 2.015 1.8042 1.0751 1.5928 0.9908 1064846 TimTec1_008420 COc1ccccc1CNCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O17 compound treatment 2.515 2.3367 1.1871 2.008 1.7816 1.032 3.217 3.0062 1.3024 2.0332 0.9956 3211404 TimTec1_008421 CCN(CC)C(=O)C(C(=O)c1ccccc1)n2cc(Cl)ccc2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O18 compound treatment -0.34 -0.51828 -0.4508 0.292 0.06563 0.0561 -0.157 -0.36781 -0.3243 -0.4151 -0.7437 3087349 TimTec1_008422 CCOc1ccccc1CNC2CC(C)(C)NC(C)(C)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O19 compound treatment -0.083 -0.26128 -0.2272 -0.319 -0.54537 -0.4664 -0.273 -0.48381 -0.4266 -0.6468 -0.9629 3211482 TimTec1_008423 OCCN(Cc1cn[nH]c1c2ccc(F)cc2)Cc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O20 compound treatment -0.147 -0.32528 -0.2829 0.066 -0.16037 -0.1372 0.33 0.11919 0.1051 -0.1818 -0.5486 3087350 TimTec1_008424 NCC(N1CCOCC1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O21 compound treatment -0.51 -0.68828 -0.5986 0.665 0.43863 0.3751 -0.917 -1.1278 -0.9944 -0.7031 -0.5764 3211483 TimTec1_008425 COc1ccc(CN2CCC(CC2)C(=O)NCc3ccc(C)cc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O22 compound treatment -0.209 -0.38728 -0.3368 3.0 2.7736 1.2256 2.179 1.9682 1.1152 1.157 0.6842 3087351 TimTec1_008426 CC(C)C1NC(Cc2c1[nH]c3ccccc23)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O23 mock treatment 0.643 0.46472 0.4042 0.757 0.53063 0.4538 0.675 0.46419 0.4093 0.7316 0.9986 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 O24 mock treatment 0.387 0.20872 0.1815 0.293 0.06663 0.057 0.227 0.016193 0.0143 0.1459 0.7649 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P01 compound treatment 0.643 0.46472 0.4042 1.378 1.1516 0.8345 5.597 5.3862 1.5259 1.5961 0.8939 3211484 TimTec1_008427 CN1CCN(CC1)C(=O)C2CCC(C)(C(=O)O)C2(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P02 compound treatment 1.656 1.4777 0.98 2.035 1.8086 1.0388 1.642 1.4312 0.967 1.7239 0.9995 1580692 TimTec1_008428 Fc1ccc(NC(=O)COc2ccc(cc2)N3CC(CC3=O)C(=O)NCC=C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P03 compound treatment 0.486 0.30772 0.2676 0.918 0.69163 0.5915 0.754 0.54319 0.4789 0.7725 0.9576 3087352 TimTec1_008429 Nc1ccc(CN2CCCCCC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P04 compound treatment 1.065 0.88672 0.7479 -0.376 -0.60237 -0.5152 0.753 0.54219 0.478 0.4104 0.3999 3087353 TimTec1_008430 Cc1cc(OCC(=O)Nc2nnn(C)n2)ccc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P05 compound treatment -1.064 -1.2423 -1.0804 -1.02 -1.2464 -1.0659 -0.405 -0.61581 -0.5429 -1.5527 -0.9632 1521332 TimTec1_008431 CC(C)C1CC(CCN)(Cc2ccccc2)CCO1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P06 compound treatment 0.438 0.25972 0.2259 2.466 2.2396 1.1338 6.627 6.4162 1.5837 1.6994 0.8667 3087354 TimTec1_008432 Cc1ccc(CC2SC(=O)NC2=O)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P07 compound treatment 0.607 0.42872 0.3729 0.727 0.50063 0.4281 0.896 0.68519 0.6041 0.8113 0.9786 1530249 TimTec1_008433 Oc1ccnc2cccc(Cc3ccccc3)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P08 compound treatment 1.849 1.6707 1.0364 2.788 2.5616 1.1919 1.757 1.5462 1.0032 1.8657 0.9971 1360748 TimTec1_008434 Cc1nc2sccn2c1c3csc(NCc4ccco4)n3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P09 compound treatment -1.468 -1.6463 -1.4318 -0.904 -1.1304 -0.9667 -0.016 -0.22681 -0.2 -1.5002 -0.8626 1231944 TimTec1_008435 CCOC(=O)C1C(C(C1c2ccccc2)C(=O)OCC)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P10 compound treatment 1.967 1.7887 1.0675 2.072 1.8456 1.0479 1.455 1.2442 0.9016 1.7419 0.9973 3211485 TimTec1_008436 Oc1ccc(CNc2ccc(F)cc2)c3cccnc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P11 compound treatment -0.271 -0.44928 -0.3907 0.4 0.17363 0.1485 0.325 0.11419 0.1007 -0.0817 -0.1901 1543749 TimTec1_008437 Cc1ccccc1OCC2Cn3c(O2)nc4n(C)c(=O)[nH]c(=O)c34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P12 compound treatment -0.09 -0.26828 -0.2333 -0.22 -0.44637 -0.3817 -0.24 -0.45081 -0.3975 -0.5846 -0.9768 3087355 TimTec1_008438 CN1CCC(CC1)OC(=O)COc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P13 compound treatment 0.451 0.27272 0.2372 2.03 1.8036 1.0376 1.317 1.1062 0.8471 1.2251 0.9006 1684258 TimTec1_008439 Cc1c(C)c2cc(ccc2n1Cc3ccccc3)C(=O)Nc4nc[nH]n4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P14 compound treatment 1.98 1.8017 1.0708 1.209 0.98263 0.764 1.202 0.99119 0.7969 1.5195 0.9879 3087356 TimTec1_008440 O=C(COc1ccccc1)Nc2ccc3oc(=O)ccc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P15 compound treatment 0.327 0.14872 0.1293 0.117 -0.10937 -0.0935 0.643 0.43219 0.3811 0.2407 0.5826 1396380 TimTec1_008441 CCC(CO)NC(=O)c1ccc(N)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P16 compound treatment 0.862 0.68372 0.5946 0.174 -0.05237 -0.0448 0.585 0.37419 0.3299 0.5079 0.7453 3087357 TimTec1_008442 COc1ccc(cc1)n2cccc2CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P17 compound treatment 1.069 0.89072 0.7499 0.581 0.35463 0.3033 1.76 1.5492 1.0041 1.1878 0.9212 1269164 TimTec1_008443 CCN1CCN(CCC(=O)Nc2ccccc2)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P18 compound treatment 0.55 0.37172 0.3233 0.895 0.66863 0.5718 1.538 1.3272 0.9318 1.0547 0.9252 1595939 TimTec1_008444 COc1ccc(cc1)c2nn(CCC#N)cc2C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P19 compound treatment 2.454 2.2757 1.1755 0.795 0.56863 0.4863 4.105 3.8942 1.4073 1.7719 0.9341 1426447 TimTec1_008445 O=C(NCCN1CCOCC1)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P20 compound treatment 0.529 0.35072 0.305 1.828 1.6016 0.9839 2.853 2.6422 1.2472 1.4642 0.9052 3087358 TimTec1_008446 CCc1cccc2c(O)c(CN(C)C)c(C)nc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P21 compound treatment -1.159 -1.3373 -1.1631 -0.366 -0.59237 -0.5066 -0.75 -0.96081 -0.8471 -1.4531 -0.9526 1501786 TimTec1_008447 Nc1cc(Cl)ccc1N2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P22 compound treatment 1.25 1.0717 0.8326 1.057 0.83063 0.6915 1.506 1.2952 0.9204 1.4113 0.9934 1517444 TimTec1_008448 CCOC(=O)C1=C(C)NC(=O)C(C(=O)N)C21CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P23 mock treatment 0.705 0.52672 0.4581 0.602 0.37563 0.3212 0.305 0.094193 0.083 0.4979 0.8802 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2086 P24 mock treatment 0.232 0.053718 0.0467 0.534 0.30763 0.2631 0.395 0.18419 0.1624 0.2726 0.8719 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A01 compound treatment -0.025 -0.20328 -0.1768 -0.402 -0.62837 -0.5374 -0.026 -0.23681 -0.2088 -0.5329 -0.8837 1077351 TimTec1_008449 COC(=O)c1cncn1C(C)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A02 mock treatment 0.632 0.45372 0.3946 0.627 0.40063 0.3426 0.667 0.45619 0.4022 0.6579 0.9976 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A03 compound treatment -0.591 -0.76928 -0.6691 -0.619 -0.84537 -0.723 -0.482 -0.69281 -0.6108 -1.1564 -0.9977 3211486 TimTec1_008450 CC(=O)N1CCN(CC1)c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A04 mock treatment 0.701 0.52272 0.4546 0.434 0.20763 0.1776 0.441 0.23019 0.203 0.4822 0.9122 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A05 compound treatment -0.605 -0.78328 -0.6812 -0.813 -1.0394 -0.8889 -0.235 -0.44581 -0.3931 -1.1334 -0.955 3087359 TimTec1_008451 O=c1sc2ccccc2n1CCOc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A06 mock treatment 0.642 0.46372 0.4033 0.752 0.52563 0.4495 0.607 0.39619 0.3493 0.6941 0.9948 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A07 compound treatment -0.447 -0.62528 -0.5438 -0.954 -1.1804 -1.0095 -0.444 -0.65481 -0.5773 -1.2301 -0.9582 3087360 TimTec1_008452 CCCN1CCC(CC1)NCc2ccco2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A08 mock treatment 0.64 0.46172 0.4016 0.585 0.35863 0.3067 0.413 0.20219 0.1783 0.5118 0.9553 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A09 compound treatment 1.429 1.2507 0.9032 1.797 1.5706 0.975 0.128 -0.082807 -0.073 1.0422 0.783 3211487 TimTec1_008453 CC(C)(C)C(=O)COC(=O)C1CN(C(=O)C1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A10 mock treatment 0.958 0.77972 0.6781 0.819 0.59263 0.5068 0.809 0.59819 0.5274 0.9886 0.9912 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A11 compound treatment 0.591 0.41272 0.3589 0.478 0.25163 0.2152 0.402 0.19119 0.1686 0.4288 0.9504 3087361 TimTec1_008454 Cc1ccc(cc1)c2ccc(C(=O)O)n2C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A12 mock treatment 0.427 0.24872 0.2163 0.447 0.22063 0.1887 -0.05 -0.26081 -0.2299 0.1011 0.2748 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A13 compound treatment -0.454 -0.63228 -0.5499 -0.644 -0.87037 -0.7444 -0.55 -0.76081 -0.6708 -1.1345 -0.9926 1686575 TimTec1_008455 CCN(CC)CCC(=O)c1ccc(F)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A14 mock treatment 0.436 0.25772 0.2241 0.379 0.15263 0.1305 0.568 0.35719 0.3149 0.3866 0.9476 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A15 compound treatment 0.641 0.46272 0.4024 -0.111 -0.33737 -0.2885 1.527 1.3162 0.9279 0.6015 0.5719 3211488 TimTec1_008456 O=C(CSc1ccccn1)N2CCN(CC2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A16 mock treatment 0.418 0.23972 0.2085 0.154 -0.07237 -0.0619 0.235 0.024193 0.0213 0.097 0.4437 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A17 compound treatment 0.306 0.12772 0.1111 0.039 -0.18737 -0.1602 0.306 0.095193 0.0839 0.0201 0.0946 3087362 TimTec1_008457 Clc1ncn(CCOc2ccccc2)c1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A18 mock treatment 0.404 0.22572 0.1963 0.402 0.17563 0.1502 0.358 0.14719 0.1298 0.275 0.985 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A19 mock treatment 0.471 0.29272 0.2546 0.766 0.53963 0.4615 0.447 0.23619 0.2082 0.5337 0.9417 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A20 mock treatment 0.602 0.42372 0.3685 0.395 0.16863 0.1442 0.342 0.13119 0.1157 0.3628 0.88 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A21 mock treatment 0.444 0.26572 0.2311 0.783 0.55663 0.476 0.072 -0.13881 -0.1224 0.3376 0.6216 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A22 mock treatment 0.645 0.46672 0.4059 0.604 0.37763 0.323 0.619 0.40819 0.3599 0.6286 0.9957 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A23 mock treatment 0.449 0.27072 0.2354 0.606 0.37963 0.3247 0.406 0.19519 0.1721 0.4227 0.9687 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 A24 mock treatment 0.083 -0.095282 -0.0829 0.277 0.05063 0.0433 0.359 0.14819 0.1307 0.0526 0.3273 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B01 mock treatment 0.31 0.13172 0.1146 0.18 -0.04637 -0.0397 0.216 0.005193 0.0046 0.0459 0.3783 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B02 mock treatment 0.633 0.45472 0.3955 0.533 0.30663 0.2622 0.929 0.71819 0.6332 0.7453 0.9419 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B03 mock treatment 0.272 0.093718 0.0815 0.455 0.22863 0.1955 0.447 0.23619 0.2082 0.2802 0.9432 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B04 mock treatment 0.346 0.16772 0.1459 0.381 0.15463 0.1322 0.653 0.44219 0.3899 0.3857 0.883 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B05 mock treatment 0.691 0.51272 0.4459 0.576 0.34963 0.299 -0.37 -0.58081 -0.5121 0.1344 0.1812 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B06 mock treatment 0.494 0.31572 0.2746 0.571 0.34463 0.2947 0.655 0.44419 0.3916 0.5548 0.9875 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B07 mock treatment 0.333 0.15472 0.1346 0.932 0.70563 0.6035 0.729 0.51819 0.4569 0.6899 0.8974 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B08 mock treatment 0.592 0.41372 0.3598 0.547 0.32063 0.2742 0.325 0.11419 0.1007 0.4242 0.9153 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B09 mock treatment 0.788 0.60972 0.5303 0.817 0.59063 0.5051 0.383 0.17219 0.1518 0.6854 0.9165 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B10 mock treatment -0.279 -0.45728 -0.3977 0.342 0.11563 0.0989 0.083 -0.12781 -0.1127 -0.2376 -0.559 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B11 mock treatment 0.427 0.24872 0.2163 0.489 0.26263 0.2246 0.373 0.16219 0.143 0.3371 0.9827 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B12 mock treatment -1.755 -1.9333 -1.6814 -2.118 -2.3444 -2.005 0.324 0.11319 0.0998 -2.0707 -0.7908 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B13 mock treatment -0.217 -0.39528 -0.3438 -0.464 -0.69037 -0.5904 0.009 -0.20181 -0.1779 -0.6421 -0.9095 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B14 mock treatment 0.356 0.17772 0.1546 0.659 0.43263 0.37 0.574 0.36319 0.3202 0.4877 0.9505 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B15 mock treatment 0.535 0.35672 0.3102 0.387 0.16063 0.1374 0.46 0.24919 0.2197 0.3853 0.9531 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B16 mock treatment 0.203 0.024718 0.0215 0.061 -0.16537 -0.1414 0.459 0.24819 0.2188 0.0571 0.2184 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B17 mock treatment 0.178 -2.8248E-4 -2.0E-4 0.18 -0.04637 -0.0397 -0.044 -0.25481 -0.2247 -0.1527 -0.6695 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B18 mock treatment 0.61 0.43172 0.3755 0.722 0.49563 0.4239 0.536 0.32519 0.2867 0.627 0.9879 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B19 mock treatment 0.119 -0.059282 -0.0516 0.057 -0.16937 -0.1448 0.243 0.032193 0.0284 -0.097 -0.6205 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B20 mock treatment 0.563 0.38472 0.3346 0.59 0.36363 0.311 0.494 0.28319 0.2497 0.5169 0.9929 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B21 mock treatment 0.1 -0.078282 -0.0681 0.296 0.06963 0.0595 0.454 0.24319 0.2144 0.1189 0.5108 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B22 mock treatment 0.026 -0.15228 -0.1324 0.383 0.15663 0.134 0.419 0.20819 0.1836 0.1069 0.4062 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B23 mock treatment 0.109 -0.069282 -0.0603 0.594 0.36763 0.3144 0.112 -0.098807 -0.0871 0.0964 0.2907 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 B24 mock treatment 0.346 0.16772 0.1459 0.177 -0.04937 -0.0422 0.349 0.13819 0.1218 0.1302 0.6687 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C01 compound treatment 0.106 -0.072282 -0.0629 -0.056 -0.28237 -0.2415 1.843 1.6322 1.0285 0.4181 0.395 3211489 TimTec1_008458 OC(c1ccc([nH]1)c2ccccc2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C02 mock treatment 0.261 0.082718 0.0719 0.42 0.19363 0.1656 0.256 0.045193 0.0398 0.1601 0.8662 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C03 compound treatment 1.745 1.5667 1.0069 2.874 2.6476 1.206 1.341 1.1302 0.857 1.7724 0.9904 3087363 TimTec1_008459 NCCCn1c2CCCCc2c3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C04 mock treatment 0.019 -0.15928 -0.1385 0.504 0.27763 0.2374 0.486 0.27519 0.2426 0.1972 0.5378 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C05 compound treatment 2.247 2.0687 1.1332 2.339 2.1126 1.1082 2.45 2.2392 1.1738 1.9718 0.9997 3211490 TimTec1_008460 Cc1cc(C)c(C#N)c(n1)N2C3CCC2CC(O)(C3)c4ccc(F)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C06 mock treatment 0.47 0.29172 0.2537 0.732 0.50563 0.4324 0.38 0.16919 0.1492 0.4823 0.922 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C07 compound treatment 1.974 1.7957 1.0693 1.905 1.6786 1.0051 2.174 1.9632 1.114 1.8409 0.9991 3087364 TimTec1_008461 Cc1ccccc1CN2CCC(CC2)N3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C08 mock treatment 0.341 0.16272 0.1415 0.463 0.23663 0.2024 0.793 0.58219 0.5133 0.4949 0.8688 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C09 compound treatment -0.135 -0.31328 -0.2725 1.544 1.3176 0.8953 0.741 0.53019 0.4675 0.6295 0.6017 3211491 TimTec1_008462 FC(F)(F)c1ccc(NCc2cn3ccccc3n2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C10 mock treatment 0.994 0.81572 0.7094 0.292 0.06563 0.0561 -0.004 -0.21481 -0.1894 0.3327 0.4517 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C11 compound treatment 0.414 0.23572 0.205 1.348 1.1216 0.8227 1.279 1.0682 0.8311 1.0732 0.9039 1349387 TimTec1_008463 COc1ccc2n(C)c(C)c(c3csc(N)n3)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C12 mock treatment 0.517 0.33872 0.2946 0.88 0.65363 0.559 0.524 0.31319 0.2761 0.6522 0.9459 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C13 compound treatment 3.193 3.0147 1.2954 0.504 0.27763 0.2374 3.253 3.0422 1.3074 1.6398 0.8836 3211492 TimTec1_008464 Oc1ccc(cc1)C(=O)OCCCN2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C14 mock treatment -0.289 -0.46728 -0.4064 -0.118 -0.34437 -0.2945 0.354 0.14319 0.1263 -0.3318 -0.6411 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C15 compound treatment 2.946 2.7677 1.2598 2.831 2.6046 1.199 1.883 1.6722 1.0398 2.0199 0.9968 3211493 TimTec1_008465 COc1cccc(Cn2c(nc3ccccc23)c4cncs4)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C16 mock treatment -0.639 -0.81728 -0.7108 -0.006 -0.23237 -0.1987 0.154 -0.056807 -0.0501 -0.554 -0.7489 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C17 compound treatment 2.957 2.7787 1.2615 3.184 2.9576 1.2522 3.239 3.0282 1.3055 2.205 0.9998 3087365 TimTec1_008466 Cc1ccccc1OCCCn2cnc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C18 mock treatment 0.296 0.11772 0.1024 0.51 0.28363 0.2426 0.44 0.22919 0.2021 0.3158 0.9516 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C19 mock treatment 0.391 0.21272 0.185 0.732 0.50563 0.4324 0.27 0.059193 0.0522 0.3866 0.817 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C20 mock treatment 0.343 0.16472 0.1433 0.376 0.14963 0.128 0.513 0.30219 0.2664 0.3104 0.9451 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C21 mock treatment 0.208 0.029718 0.0258 0.141 -0.08537 -0.073 0.683 0.47219 0.4163 0.2131 0.5033 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C22 mock treatment 0.508 0.32972 0.2868 0.094 -0.13237 -0.1132 0.534 0.32319 0.285 0.2647 0.6306 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C23 mock treatment 0.132 -0.046282 -0.0403 0.095 -0.13137 -0.1124 0.279 0.068193 0.0601 -0.0534 -0.3995 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 C24 mock treatment -0.019 -0.19728 -0.1716 0.132 -0.09437 -0.0807 -0.607 -0.81781 -0.721 -0.562 -0.7537 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D01 mock treatment 0.419 0.24072 0.2094 0.496 0.26963 0.2306 0.772 0.56119 0.4948 0.5397 0.9231 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D02 mock treatment 0.639 0.46072 0.4007 0.839 0.61263 0.5239 0.851 0.64019 0.5644 0.8597 0.9903 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D03 mock treatment 0.35 0.17172 0.1493 0.456 0.22963 0.1964 0.519 0.30819 0.2717 0.3565 0.9713 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D04 mock treatment 0.066 -0.11228 -0.0977 -0.473 -0.69937 -0.5981 -0.435 -0.64581 -0.5694 -0.7304 -0.8784 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D05 mock treatment 0.55 0.37172 0.3233 0.525 0.29863 0.2554 -0.017 -0.22781 -0.2009 0.2181 0.4759 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D06 mock treatment 0.33 0.15172 0.132 0.731 0.50463 0.4316 0.634 0.42319 0.3731 0.5408 0.9235 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D07 mock treatment 1.057 0.87872 0.7439 0.691 0.46463 0.3974 0.446 0.23519 0.2074 0.7786 0.8965 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D08 mock treatment 0.475 0.29672 0.2581 0.379 0.15263 0.1305 0.689 0.47819 0.4216 0.4678 0.9149 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D09 mock treatment 0.175 -0.0032825 -0.0029 0.484 0.25763 0.2203 0.387 0.17619 0.1553 0.2152 0.7984 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D10 mock treatment 0.629 0.45072 0.392 0.867 0.64063 0.5479 -0.096 -0.30681 -0.2705 0.3865 0.5323 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D11 mock treatment 0.454 0.27572 0.2398 0.447 0.22063 0.1887 0.672 0.46119 0.4066 0.4821 0.9484 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D12 mock treatment 0.448 0.26972 0.2346 -0.202 -0.42837 -0.3664 0.41 0.19919 0.1756 0.0253 0.054 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D13 mock treatment 0.385 0.20672 0.1798 0.4 0.17363 0.1485 0.336 0.12519 0.1104 0.2533 0.9817 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D14 mock treatment 0.569 0.39072 0.3398 0.574 0.34763 0.2973 0.374 0.16319 0.1439 0.4509 0.9515 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D15 mock treatment 0.455 0.27672 0.2407 0.394 0.16763 0.1434 0.012 -0.19881 -0.1753 0.1205 0.3647 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D16 mock treatment 0.264 0.085718 0.0745 -0.274 -0.50037 -0.4279 -0.261 -0.47181 -0.416 -0.4442 -0.7386 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D17 mock treatment -0.135 -0.31328 -0.2725 -0.455 -0.68137 -0.5827 0.069 -0.14181 -0.125 -0.5659 -0.8636 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D18 mock treatment 0.343 0.16472 0.1433 -0.613 -0.83937 -0.7178 -0.041 -0.25181 -0.222 -0.4599 -0.6013 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D19 mock treatment 1.042 0.86372 0.7364 0.532 0.30563 0.2614 0.5 0.28919 0.255 0.7233 0.88 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D20 mock treatment -0.639 -0.81728 -0.7108 0.311 0.08463 0.0724 0.28 0.069193 0.061 -0.3334 -0.4649 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D21 mock treatment -0.332 -0.51028 -0.4438 0.363 0.13663 0.1168 -0.042 -0.25281 -0.2229 -0.3175 -0.6222 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D22 mock treatment 0.426 0.24772 0.2154 0.537 0.31063 0.2657 0.396 0.18519 0.1633 0.372 0.9816 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D23 mock treatment 0.344 0.16572 0.1441 0.341 0.11463 0.098 0.381 0.17019 0.1501 0.2264 0.9845 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 D24 mock treatment 0.443 0.26472 0.2302 0.398 0.17163 0.1468 0.441 0.23019 0.203 0.3348 0.9842 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E01 compound treatment 1.735 1.5567 1.0039 1.51 1.2836 0.8834 1.901 1.6902 1.0447 1.6928 0.9976 1720370 TimTec1_008467 C1CCC(CC1)Nc2nnnn2c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E02 mock treatment 0.875 0.69672 0.6059 0.413 0.18663 0.1596 0.485 0.27419 0.2418 0.5816 0.8659 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E03 compound treatment 2.582 2.4037 1.1994 1.893 1.6666 1.0019 3.402 3.1912 1.3274 2.0373 0.9936 3087366 TimTec1_008468 CCC(=O)Nc1ccc(cc1)N2CCN(CC2)C(=O)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E04 mock treatment 0.5 0.32172 0.2798 0.617 0.39063 0.3341 0.422 0.21119 0.1862 0.4619 0.9748 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E05 compound treatment 2.968 2.7897 1.2631 3.084 2.8576 1.238 2.306 2.0952 1.1438 2.1044 0.9991 3211494 TimTec1_008469 Oc1nc2nonc2nc1Nc3ccccc3F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E06 mock treatment 0.875 0.69672 0.6059 0.322 0.09563 0.0818 0.356 0.14519 0.128 0.471 0.7539 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E07 compound treatment 0.424 0.24572 0.2137 0.22 -0.00637 -0.0054 0.37 0.15919 0.1404 0.2013 0.787 3087367 TimTec1_008470 Clc1cccc(c1)C(=O)N2CCNCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E08 mock treatment 0.305 0.12672 0.1102 0.246 0.01963 0.0168 0.382 0.17119 0.1509 0.1605 0.8552 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E09 compound treatment 0.796 0.61772 0.5372 0.971 0.74463 0.6368 0.217 0.006193 0.0055 0.681 0.8173 3211495 TimTec1_008471 CC/1=C(C#N)c2nc(N)c(C#N)c(C)c2\C1=C/c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E10 mock treatment 0.555 0.37672 0.3276 0.688 0.46163 0.3948 0.549 0.33819 0.2982 0.5892 0.993 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E11 compound treatment 1.186 1.0077 0.8048 2.006 1.7796 1.0315 1.159 0.94819 0.7769 1.5088 0.9915 1406058 TimTec1_008472 OC(=O)CCNc1nc2ccccc2s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E12 mock treatment 0.132 -0.046282 -0.0403 0.255 0.02863 0.0245 0.126 -0.084807 -0.0748 -0.0523 -0.5915 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E13 compound treatment -0.492 -0.67028 -0.583 -0.584 -0.81037 -0.693 -0.471 -0.68181 -0.6011 -1.0838 -0.997 1411493 TimTec1_008473 CC(C)(C)c1cn2c(nc3ccccc32)n1CCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E14 mock treatment 0.8 0.62172 0.5407 0.437 0.21063 0.1801 0.504 0.29319 0.2585 0.5654 0.9035 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E15 compound treatment 2.143 1.9647 1.1101 2.848 2.6216 1.2018 2.5 2.2892 1.1838 2.0182 0.9994 1197110 TimTec1_008474 OC1(CCCCC1)C#CCN2CCN(CC2)C(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E16 mock treatment 0.291 0.11272 0.098 0.179 -0.04737 -0.0405 0.316 0.10519 0.0927 0.0868 0.6157 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E17 compound treatment 1.545 1.3667 0.944 1.024 0.79763 0.6744 0.99 0.77919 0.687 1.331 0.9872 3087413 TimTec1_008475 COc1nc(N)c(C#N)c(c1C#N)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E18 mock treatment -1.338 -1.5163 -1.3187 -2.954 -3.1804 -2.7199 -0.427 -0.63781 -0.5623 -2.6564 -0.864 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E19 mock treatment 0.598 0.41972 0.365 0.776 0.54963 0.4701 0.227 0.016193 0.0143 0.4904 0.8237 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E20 mock treatment 0.389 0.21072 0.1833 0.283 0.05663 0.0484 0.061 -0.14981 -0.1321 0.0575 0.2489 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E21 mock treatment 0.697 0.51872 0.4511 0.694 0.46763 0.3999 0.99 0.77919 0.687 0.888 0.9715 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E22 mock treatment 0.396 0.21772 0.1894 0.538 0.31163 0.2665 0.477 0.26619 0.2347 0.3987 0.9907 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E23 mock treatment 0.434 0.25572 0.2224 0.681 0.45463 0.3888 0.437 0.22619 0.1994 0.468 0.9545 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 E24 mock treatment 0.277 0.098718 0.0859 0.213 -0.01337 -0.0114 0.264 0.053193 0.0469 0.07 0.7111 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F01 mock treatment 0.351 0.17272 0.1502 2.584 2.3576 1.1562 0.344 0.13319 0.1174 0.8221 0.7015 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F02 mock treatment 0.271 0.092718 0.0806 0.74 0.51363 0.4393 0.088 -0.12281 -0.1083 0.2377 0.5171 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F03 mock treatment -0.093 -0.27128 -0.2359 0.734 0.50763 0.4341 0.561 0.35019 0.3088 0.2927 0.5024 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F04 mock treatment 0.536 0.35772 0.3111 0.264 0.03763 0.0322 0.554 0.34319 0.3026 0.3729 0.8569 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F05 mock treatment 0.439 0.26072 0.2267 0.347 0.12063 0.1032 -0.054 -0.26481 -0.2335 0.0557 0.1631 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F06 mock treatment 0.522 0.34372 0.2989 0.379 0.15263 0.1305 0.684 0.47319 0.4172 0.4888 0.923 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F07 mock treatment 0.321 0.14272 0.1241 0.386 0.15963 0.1365 0.062 -0.14881 -0.1312 0.0747 0.3301 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F08 mock treatment 0.229 0.050718 0.0441 0.496 0.26963 0.2306 0.155 -0.055807 -0.0492 0.1302 0.5427 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F09 mock treatment 0.237 0.058718 0.0511 0.173 -0.05337 -0.0456 0.349 0.13819 0.1218 0.0735 0.5257 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F10 mock treatment 0.079 -0.099282 -0.0863 0.37 0.14363 0.1228 0.369 0.15819 0.1395 0.1016 0.4957 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F11 mock treatment 0.138 -0.040282 -0.035 0.064 -0.16237 -0.1389 -0.242 -0.45281 -0.3992 -0.3309 -0.7802 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F12 mock treatment 0.048 -0.13028 -0.1133 0.241 0.01463 0.0125 0.373 0.16219 0.143 0.0244 0.1332 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F13 mock treatment -0.149 -0.32728 -0.2846 -0.494 -0.72037 -0.6161 -0.266 -0.47681 -0.4204 -0.7627 -0.9554 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F14 mock treatment 0.173 -0.0052825 -0.0046 0.419 0.19263 0.1647 0.783 0.57219 0.5045 0.3837 0.723 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F15 mock treatment -0.218 -0.39628 -0.3447 0.209 -0.01737 -0.0149 0.532 0.32119 0.2832 -0.0441 -0.0987 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F16 mock treatment -0.528 -0.70628 -0.6143 -0.355 -0.58137 -0.4972 -0.44 -0.65081 -0.5738 -0.973 -0.9963 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F17 mock treatment 0.241 0.062718 0.0545 0.358 0.13163 0.1126 0.135 -0.075807 -0.0668 0.0579 0.4082 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F18 mock treatment 0.476 0.29772 0.2589 0.237 0.01063 0.0091 0.377 0.16619 0.1465 0.2393 0.8041 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F19 mock treatment 0.388 0.20972 0.1824 0.537 0.31063 0.2657 0.35 0.13919 0.1227 0.3295 0.9557 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F20 mock treatment 0.585 0.40672 0.3537 0.344 0.11763 0.1006 0.276 0.065193 0.0575 0.2955 0.7939 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F21 mock treatment 0.374 0.19572 0.1702 0.303 0.07663 0.0655 -0.034 -0.24481 -0.2158 0.0115 0.0407 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F22 mock treatment 0.09 -0.088282 -0.0768 -0.193 -0.41937 -0.3587 0.311 0.10019 0.0883 -0.2004 -0.5312 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F23 mock treatment 0.102 -0.076282 -0.0663 0.191 -0.03537 -0.0302 0.115 -0.095807 -0.0845 -0.1045 -0.9368 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 F24 mock treatment 0.411 0.23272 0.2024 0.32 0.09363 0.0801 0.263 0.052193 0.046 0.1897 0.8525 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G01 compound treatment 0.844 0.66572 0.579 -0.54 -0.76637 -0.6554 0.088 -0.12281 -0.1083 -0.1066 -0.121 1325717 TimTec1_008476 OC(COc1ccccc1)Cn2cnc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G02 mock treatment 0.157 -0.021282 -0.0185 0.58 0.35363 0.3024 0.703 0.49219 0.434 0.4145 0.7831 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G03 compound treatment 1.554 1.3757 0.947 2.094 1.8676 1.0532 0.896 0.68519 0.6041 1.5036 0.9765 1168629 TimTec1_008477 Nc1nonc1C(=O)OCC(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G04 mock treatment 0.462 0.28372 0.2468 0.353 0.12663 0.1083 0.365 0.15419 0.1359 0.2835 0.9392 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G05 compound treatment 1.713 1.5347 0.9974 1.754 1.5276 0.9624 1.45 1.2392 0.8998 1.651 0.9991 1787057 TimTec1_008478 CC(=O)OC1CN2CCC1C(C2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G06 mock treatment -0.075 -0.25328 -0.2203 0.324 0.09763 0.0835 0.054 -0.15681 -0.1383 -0.1588 -0.5814 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G07 compound treatment -0.062 -0.24028 -0.209 0.087 -0.13937 -0.1192 -0.077 -0.28781 -0.2538 -0.336 -0.9608 3087414 TimTec1_008479 CN1CCCC(C1)OC(=O)COc2ccc(C)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G08 mock treatment -0.231 -0.40928 -0.356 -0.231 -0.45737 -0.3912 -0.054 -0.26481 -0.2335 -0.5661 -0.9793 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G09 compound treatment 0.022 -0.15628 -0.1359 -0.314 -0.54037 -0.4621 -0.054 -0.26481 -0.2335 -0.4801 -0.8968 1134052 TimTec1_008480 CC(C)(C)N1CC(CO)OC1c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G10 mock treatment 0.425 0.24672 0.2146 0.48 0.25363 0.2169 0.606 0.39519 0.3484 0.4503 0.9722 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G11 compound treatment -1.199 -1.3773 -1.1978 -1.177 -1.4034 -1.2002 -1.03 -1.2408 -1.094 -2.0161 -0.9991 3087415 TimTec1_008481 CCN1CCN(Cc2ccc(N)cc2)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G12 mock treatment 0.284 0.10572 0.0919 -0.431 -0.65737 -0.5622 -0.634 -0.84481 -0.7449 -0.7015 -0.7481 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G13 compound treatment 1.036 0.85772 0.7333 0.915 0.68863 0.5889 1.08 0.86919 0.7381 1.1895 0.995 1650768 TimTec1_008482 O=C(Nc1ccncc1)C2(CCCC2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G14 mock treatment 0.654 0.47572 0.4137 0.717 0.49063 0.4196 0.684 0.47319 0.4172 0.722 1.0 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G15 compound treatment -0.458 -0.63628 -0.5534 -0.053 -0.27937 -0.2389 0.336 0.12519 0.1104 -0.3937 -0.6425 3211571 TimTec1_008483 Cc1ccc(cc1C)c2[nH]ncc2CNCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G16 mock treatment 0.073 -0.10528 -0.0916 0.207 -0.01937 -0.0166 0.237 0.026193 0.0231 -0.0491 -0.5121 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G17 compound treatment 1.277 1.0987 0.8439 1.505 1.2786 0.8817 1.167 0.95619 0.7807 1.447 0.9988 3087416 TimTec1_008484 COC(=O)c1cc([nH]n1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G18 mock treatment 0.117 -0.061282 -0.0533 0.379 0.15263 0.1305 -0.005 -0.21581 -0.1903 -0.0653 -0.2756 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G19 mock treatment 0.79 0.61172 0.532 0.404 0.17763 0.1519 0.914 0.70319 0.62 0.7528 0.906 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G20 mock treatment -0.034 -0.21228 -0.1846 0.25 0.02363 0.0202 0.598 0.38719 0.3414 0.1022 0.2629 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G21 mock treatment 0.799 0.62072 0.5398 1.053 0.82663 0.6894 0.885 0.67419 0.5944 1.0529 0.9949 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G22 mock treatment 0.193 0.014718 0.0128 0.242 0.01563 0.0134 0.194 -0.016807 -0.0148 0.0066 0.2764 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G23 mock treatment 0.778 0.59972 0.5216 0.511 0.28463 0.2434 0.526 0.31519 0.2779 0.6021 0.942 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 G24 mock treatment -0.015 -0.19328 -0.1681 -0.068 -0.29437 -0.2518 0.691 0.48019 0.4234 0.002 0.0039 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H01 mock treatment 0.306 0.12772 0.1111 0.347 0.12063 0.1032 0.303 0.092193 0.0813 0.1706 0.9919 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H02 mock treatment 0.327 0.14872 0.1293 0.244 0.01763 0.0151 0.333 0.12219 0.1077 0.1456 0.8614 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H03 mock treatment 0.505 0.32672 0.2842 0.655 0.42863 0.3666 -0.056 -0.26681 -0.2352 0.2399 0.4613 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H04 mock treatment -0.279 -0.45728 -0.3977 0.035 -0.19137 -0.1637 -0.155 -0.36581 -0.3225 -0.5103 -0.9493 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H05 mock treatment -0.216 -0.39428 -0.3429 0.44 0.21363 0.1827 0.442 0.23119 0.2038 0.0252 0.0574 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H06 mock treatment 0.28 0.10172 0.0885 0.199 -0.02737 -0.0234 -0.007 -0.21781 -0.192 -0.0733 -0.3446 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H07 mock treatment 0.304 0.12572 0.1093 0.441 0.21463 0.1836 0.259 0.048193 0.0425 0.1936 0.8889 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H08 mock treatment 0.176 -0.0022825 -0.002 0.276 0.04963 0.0424 0.477 0.26619 0.2347 0.1589 0.6661 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H09 mock treatment 0.195 0.016718 0.0145 0.703 0.47663 0.4076 -0.018 -0.22881 -0.2017 0.1273 0.2797 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H10 mock treatment 0.239 0.060718 0.0528 0.497 0.27063 0.2314 0.468 0.25719 0.2268 0.295 0.8987 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H11 mock treatment 0.373 0.19472 0.1693 0.454 0.22763 0.1947 0.453 0.24219 0.2135 0.3335 0.9956 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H12 mock treatment 0.217 0.038718 0.0337 0.324 0.09763 0.0835 0.013 -0.19781 -0.1744 -0.033 -0.1684 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H13 mock treatment 0.268 0.089718 0.078 0.508 0.28163 0.2409 0.267 0.056193 0.0495 0.2127 0.8245 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H14 mock treatment 0.331 0.15272 0.1328 0.519 0.29263 0.2503 0.403 0.19219 0.1695 0.319 0.9663 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H15 mock treatment 0.383 0.20472 0.178 0.415 0.18863 0.1613 0.453 0.24219 0.2135 0.3192 0.9931 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H16 mock treatment 0.381 0.20272 0.1763 -0.204 -0.43037 -0.3681 0.165 -0.045807 -0.0404 -0.134 -0.3268 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H17 mock treatment 0.417 0.23872 0.2076 0.489 0.26263 0.2246 0.621 0.41019 0.3617 0.4583 0.9677 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H18 mock treatment 0.333 0.15472 0.1346 0.036 -0.19037 -0.1628 0.522 0.31119 0.2744 0.1421 0.4104 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H19 mock treatment 0.0 -0.17828 -0.1551 0.45 0.22363 0.1913 0.395 0.18419 0.1624 0.1147 0.3888 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H20 mock treatment -0.094 -0.27228 -0.2368 0.124 -0.10237 -0.0875 0.25 0.039193 0.0346 -0.1673 -0.6566 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H21 mock treatment 0.083 -0.095282 -0.0829 -0.428 -0.65437 -0.5596 0.756 0.54519 0.4807 -0.0934 -0.1258 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H22 mock treatment 0.648 0.46972 0.4085 0.402 0.17563 0.1502 0.335 0.12419 0.1095 0.3858 0.8596 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H23 mock treatment 0.563 0.38472 0.3346 -0.078 -0.30437 -0.2603 0.796 0.58519 0.516 0.3408 0.5103 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 H24 mock treatment 0.234 0.055718 0.0485 0.521 0.29463 0.252 -0.058 -0.26881 -0.237 0.0366 0.1048 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I01 compound treatment 1.512 1.3337 0.9327 -0.046 -0.27237 -0.2329 0.949 0.73819 0.6509 0.7798 0.6717 3211572 TimTec1_008485 CC(=O)OC(COc1ccccc1)Cn2cnc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I02 mock treatment 0.494 0.31572 0.2746 0.484 0.25763 0.2203 0.768 0.55719 0.4913 0.5694 0.9421 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I03 compound treatment 1.938 1.7597 1.0601 2.102 1.8756 1.0552 1.342 1.1312 0.8575 1.7163 0.9955 3087417 TimTec1_008486 COc1ccc(cc1Br)C(=O)COC(=O)CCc2nc3ccccc3nc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I04 mock treatment 0.398 0.21972 0.1911 0.224 -0.00237 -0.002 0.593 0.38219 0.337 0.3037 0.784 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I05 compound treatment 1.667 1.4887 0.9834 1.222 0.99563 0.7698 1.441 1.2302 0.8964 1.5297 0.9951 3211573 TimTec1_008487 Cc1ccc(cc1)C(=O)NCCN2CCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I06 mock treatment 0.325 0.14672 0.1276 0.163 -0.06337 -0.0542 0.288 0.077193 0.0681 0.0817 0.5289 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I07 compound treatment 0.731 0.55272 0.4807 0.72 0.49363 0.4222 1.067 0.85619 0.7314 0.9435 0.971 3211574 TimTec1_008488 Cc1ccc(OCCCC(=O)Nc2nccs2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I08 mock treatment 0.362 0.18372 0.1598 0.203 -0.02337 -0.02 0.09 -0.12081 -0.1065 0.0192 0.0995 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I09 compound treatment -0.713 -0.89128 -0.7752 -0.2 -0.42637 -0.3646 -0.319 -0.52981 -0.4671 -0.9278 -0.9508 3087418 TimTec1_008489 N#CC1CCN(Cc2ccccc2)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I10 mock treatment 0.662 0.48372 0.4207 0.605 0.37863 0.3238 0.593 0.38219 0.337 0.6244 0.993 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I11 compound treatment 1.366 1.1877 0.8795 1.338 1.1116 0.8187 1.485 1.2742 0.9127 1.5074 0.999 1290823 TimTec1_008490 CC(C)C(=O)N1C(C)CC(N(C(=O)C)c2ccccc2)c3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I12 mock treatment 0.295 0.11672 0.1015 -0.056 -0.28237 -0.2415 0.165 -0.045807 -0.0404 -0.1041 -0.3929 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I13 compound treatment 1.164 0.98572 0.7949 0.565 0.33863 0.2896 -0.167 -0.37781 -0.3331 0.4338 0.4771 3087419 TimTec1_008491 CCCOc1ccc(Cc2nc(N)c(NC(=O)C)c(O)n2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I14 mock treatment 0.429 0.25072 0.2181 0.645 0.41863 0.358 0.748 0.53719 0.4736 0.606 0.9582 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I15 compound treatment 0.186 0.0077175 0.0067 1.991 1.7646 1.0277 1.832 1.6212 1.0253 1.1892 0.8192 1691184 TimTec1_008492 O=c1oc2ccccc2cc1c3cn4ccccc4n3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I16 mock treatment 0.2 0.021718 0.0189 0.291 0.06463 0.0553 0.153 -0.057807 -0.051 0.0134 0.1727 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I17 compound treatment 1.466 1.2877 0.9166 1.176 0.94963 0.7491 1.823 1.6122 1.0227 1.5521 0.9922 1132623 TimTec1_008493 Cn1c2nc(c(CCC(=O)O)n2c3ccccc13)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I18 mock treatment 0.386 0.20772 0.1807 0.36 0.13363 0.1143 0.152 -0.058807 -0.0518 0.1403 0.638 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I19 mock treatment 0.286 0.10772 0.0937 0.605 0.37863 0.3238 0.977 0.76619 0.6755 0.6311 0.8359 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I20 mock treatment 0.063 -0.11528 -0.1003 0.296 0.06963 0.0595 0.386 0.17519 0.1545 0.0657 0.3393 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I21 mock treatment 0.604 0.42572 0.3703 0.474 0.24763 0.2118 0.559 0.34819 0.307 0.5133 0.9767 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I22 mock treatment 0.8 0.62172 0.5407 0.734 0.50763 0.4341 0.441 0.23019 0.203 0.68 0.9412 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I23 mock treatment 0.6 0.42172 0.3668 0.526 0.29963 0.2563 0.43 0.21919 0.1933 0.4713 0.967 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 I24 mock treatment 0.26 0.081718 0.0711 0.314 0.08763 0.0749 0.265 0.054193 0.0478 0.1119 0.9832 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J01 mock treatment 0.276 0.097718 0.085 0.419 0.19263 0.1647 0.643 0.43219 0.3811 0.3642 0.8594 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J02 mock treatment 0.191 0.012718 0.0111 0.306 0.07963 0.0681 0.49 0.27919 0.2462 0.1878 0.7347 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J03 mock treatment -0.385 -0.56328 -0.4899 0.054 -0.17237 -0.1474 0.242 0.031193 0.0275 -0.3521 -0.6872 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J04 mock treatment 0.663 0.48472 0.4216 0.44 0.21363 0.1827 0.556 0.34519 0.3044 0.5246 0.9519 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J05 mock treatment 0.132 -0.046282 -0.0403 0.388 0.16163 0.1382 0.59 0.37919 0.3343 0.2496 0.6857 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J06 mock treatment -0.01 -0.18828 -0.1638 0.257 0.03063 0.0262 0.11 -0.10081 -0.0889 -0.1307 -0.6948 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J07 mock treatment 0.432 0.25372 0.2207 0.083 -0.14337 -0.1226 0.276 0.065193 0.0575 0.0898 0.3468 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J08 mock treatment 0.171 -0.0072825 -0.0063 0.446 0.21963 0.1878 -0.045 -0.25581 -0.2255 -0.0254 -0.0866 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J09 mock treatment 0.395 0.21672 0.1885 0.407 0.18063 0.1545 0.365 0.15419 0.1359 0.2765 0.9908 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J10 mock treatment 0.445 0.26672 0.232 -0.225 -0.45137 -0.386 0.245 0.034193 0.0301 -0.0715 -0.1585 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J11 mock treatment 0.299 0.12072 0.105 -0.223 -0.44937 -0.3843 0.0 -0.21081 -0.1859 -0.2686 -0.6109 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J12 mock treatment 0.242 0.063718 0.0554 0.146 -0.08037 -0.0687 0.356 0.14519 0.128 0.0662 0.4258 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J13 mock treatment -0.223 -0.40128 -0.349 -0.151 -0.37737 -0.3227 -0.122 -0.33281 -0.2934 -0.5572 -0.9975 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J14 mock treatment 0.346 0.16772 0.1459 0.3 0.07363 0.063 0.369 0.15819 0.1395 0.2011 0.9512 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J15 mock treatment 0.042 -0.13628 -0.1185 0.436 0.20963 0.1793 0.381 0.17019 0.1501 0.1217 0.4643 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J16 mock treatment 0.286 0.10772 0.0937 0.437 0.21063 0.1801 0.225 0.014193 0.0125 0.1653 0.8127 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J17 mock treatment 0.452 0.27372 0.2381 0.198 -0.02837 -0.0243 0.159 -0.051807 -0.0457 0.0971 0.3984 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J18 mock treatment 0.362 0.18372 0.1598 0.407 0.18063 0.1545 -0.522 -0.73281 -0.6461 -0.1916 -0.2804 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J19 mock treatment 0.515 0.33672 0.2928 0.289 0.06263 0.0536 0.243 0.032193 0.0284 0.2164 0.7236 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J20 mock treatment 0.5 0.32172 0.2798 0.284 0.05763 0.0493 0.484 0.27319 0.2409 0.3291 0.8835 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J21 mock treatment 0.378 0.19972 0.1737 0.582 0.35563 0.3041 0.337 0.12619 0.1113 0.3401 0.9255 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J22 mock treatment 0.247 0.068718 0.0598 -0.277 -0.50337 -0.4305 0.683 0.47219 0.4163 0.0263 0.0437 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J23 mock treatment 0.605 0.42672 0.3711 0.215 -0.01137 -0.0097 0.228 0.017193 0.0152 0.2174 0.5851 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 J24 mock treatment 0.34 0.16172 0.1406 0.135 -0.09137 -0.0781 0.239 0.028193 0.0249 0.0504 0.3098 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K01 compound treatment 0.227 0.048718 0.0424 -0.226 -0.45237 -0.3869 -0.076 -0.28681 -0.2529 -0.3449 -0.7431 1586834 TimTec1_008494 Cc1c(C#N)c2ccccc2n1CC(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K02 mock treatment 0.18 0.0017175 0.0015 0.241 0.01463 0.0125 0.636 0.42519 0.3749 0.2245 0.5986 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K03 compound treatment 0.5 0.32172 0.2798 1.815 1.5886 0.9802 1.295 1.0842 0.8379 1.2112 0.9179 3211575 TimTec1_008495 CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC2CCCO2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K04 mock treatment -0.126 -0.30428 -0.2646 0.356 0.12963 0.1109 -0.267 -0.47781 -0.4213 -0.332 -0.6514 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K05 compound treatment 1.017 0.83872 0.7235 0.56 0.33363 0.2853 1.894 1.6832 1.0428 1.1845 0.9105 3087420 TimTec1_008496 NC(=O)c1ccc(CN2CCOCC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K06 mock treatment 0.051 -0.12728 -0.1107 -0.237 -0.46337 -0.3963 0.021 -0.18981 -0.1673 -0.3893 -0.8765 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K07 compound treatment -1.009 -1.1873 -1.0326 -0.259 -0.48537 -0.4151 -0.765 -0.97581 -0.8604 -1.3325 -0.9473 1260773 TimTec1_008497 Nc1c(c2nc3ccccc3s2)c4nc(C#N)c(C#N)nc4n1CC5CCCO5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K08 mock treatment 0.167 -0.011282 -0.0098 -0.236 -0.46237 -0.3954 0.087 -0.12381 -0.1092 -0.297 -0.7238 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K09 compound treatment 2.788 2.6097 1.2349 0.899 0.67263 0.5752 2.024 1.8132 1.0774 1.6671 0.9599 3087421 TimTec1_008498 CC1CCCN(C1)C(=O)Cc2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K10 mock treatment 0.669 0.49072 0.4268 0.511 0.28463 0.2434 0.94 0.72919 0.6429 0.7581 0.9369 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K11 compound treatment 0.465 0.28672 0.2494 0.722 0.49563 0.4239 0.621 0.41019 0.3617 0.5975 0.9788 3211576 TimTec1_008499 CC1(C)CC(=O)C=C(C1)Nc2sc3CCCCc3c2C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K12 mock treatment 0.245 0.066718 0.058 0.156 -0.07037 -0.0602 -0.189 -0.39981 -0.3525 -0.2048 -0.5652 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K13 compound treatment -0.678 -0.85628 -0.7447 -0.006 -0.23237 -0.1987 2.131 1.9202 1.1038 0.0926 0.0688 3087422 TimTec1_008500 Cn1c(nc2cc(N)ccc12)c3ccc4nc(N)sc4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K14 mock treatment 0.007 -0.17128 -0.149 -0.005 -0.23137 -0.1979 -0.033 -0.24381 -0.215 -0.3244 -0.989 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K15 compound treatment 1.122 0.94372 0.7755 1.366 1.1396 0.8298 1.648 1.4372 0.969 1.4862 0.9955 1350314 TimTec1_008501 CC(C)NCCn1c(cn2c1nc3ccccc32)c4ccc(Br)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K16 mock treatment -0.197 -0.37528 -0.3264 -0.113 -0.33937 -0.2902 -0.05 -0.26081 -0.2299 -0.4888 -0.9902 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K17 mock treatment 1.577 1.3987 0.9547 2.655 2.4286 1.1691 2.947 2.7362 1.2623 1.9549 0.9936 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K18 mock treatment -0.074 -0.25228 -0.2194 -0.185 -0.41137 -0.3518 0.435 0.22419 0.1977 -0.2157 -0.4695 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K19 mock treatment -0.19 -0.36828 -0.3203 -0.371 -0.59737 -0.5109 0.463 0.25219 0.2224 -0.3515 -0.5469 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K20 mock treatment 0.331 0.15272 0.1328 0.075 -0.15137 -0.1295 0.214 0.003193 0.0028 0.0036 0.0192 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K21 mock treatment -0.063 -0.24128 -0.2098 0.015 -0.21137 -0.1808 0.57 0.35919 0.3167 -0.0427 -0.1014 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K22 mock treatment 0.056 -0.12228 -0.1064 0.339 0.11263 0.0963 0.114 -0.096807 -0.0854 -0.0551 -0.3298 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K23 mock treatment 0.545 0.36672 0.3189 0.319 0.09263 0.0792 0.066 -0.14481 -0.1277 0.1562 0.4429 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 K24 mock treatment -0.264 -0.44228 -0.3847 -0.13 -0.35637 -0.3048 0.141 -0.069807 -0.0615 -0.4336 -0.8766 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L01 mock treatment -0.039 -0.21728 -0.189 0.293 0.06663 0.057 0.278 0.067193 0.0592 -0.042 -0.2038 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L02 mock treatment 0.455 0.27672 0.2407 0.376 0.14963 0.128 0.32 0.10919 0.0963 0.2684 0.9285 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L03 mock treatment 0.063 -0.11528 -0.1003 0.433 0.20663 0.1767 0.435 0.22419 0.1977 0.1583 0.5583 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L04 mock treatment -0.408 -0.58628 -0.5099 -0.362 -0.58837 -0.5032 -0.422 -0.63281 -0.5579 -0.907 -0.9989 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L05 mock treatment 0.494 0.31572 0.2746 0.455 0.22863 0.1955 0.052 -0.15881 -0.14 0.1906 0.5221 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L06 mock treatment 0.263 0.084718 0.0737 0.648 0.42163 0.3606 0.04 -0.17081 -0.1506 0.1638 0.4119 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L07 mock treatment 0.73 0.55172 0.4798 0.564 0.33763 0.2887 1.216 1.0052 0.8033 0.9075 0.9268 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L08 mock treatment 0.053 -0.12528 -0.109 -0.317 -0.54337 -0.4647 0.286 0.075193 0.0663 -0.2929 -0.6079 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L09 mock treatment 0.314 0.13572 0.118 0.316 0.08963 0.0767 0.804 0.59319 0.523 0.4144 0.7651 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L10 mock treatment 0.46 0.28172 0.245 0.199 -0.02737 -0.0234 0.451 0.24019 0.2118 0.2502 0.7706 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L11 mock treatment 0.856 0.67772 0.5894 0.625 0.39863 0.3409 0.188 -0.022807 -0.0201 0.5255 0.7715 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L12 mock treatment 0.127 -0.051282 -0.0446 0.034 -0.19237 -0.1645 0.053 -0.15781 -0.1391 -0.2011 -0.9138 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L13 mock treatment -0.197 -0.37528 -0.3264 -0.068 -0.29437 -0.2518 -0.138 -0.34881 -0.3075 -0.5113 -0.9943 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L14 mock treatment 0.506 0.32772 0.285 0.28 0.05363 0.0459 0.486 0.27519 0.2426 0.3311 0.8781 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L15 mock treatment -0.047 -0.22528 -0.1959 0.135 -0.09137 -0.0781 -0.065 -0.27581 -0.2432 -0.2986 -0.9277 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L16 mock treatment -0.095 -0.27328 -0.2377 -0.508 -0.73437 -0.628 -0.55 -0.76081 -0.6708 -0.8871 -0.9346 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L17 mock treatment -0.074 -0.25228 -0.2194 0.083 -0.14337 -0.1226 -0.477 -0.68781 -0.6064 -0.5476 -0.8342 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L18 mock treatment 0.466 0.28772 0.2502 0.484 0.25763 0.2203 0.253 0.042193 0.0372 0.2932 0.8738 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L19 mock treatment -0.223 -0.40128 -0.349 -0.174 -0.40037 -0.3424 -0.067 -0.27781 -0.2449 -0.5406 -0.9886 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L20 mock treatment 0.532 0.35372 0.3076 0.495 0.26863 0.2297 -0.353 -0.56381 -0.4971 0.0233 0.037 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L21 mock treatment 0.869 0.69072 0.6007 0.14 -0.08637 -0.0739 0.402 0.19119 0.1686 0.4015 0.6391 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L22 mock treatment 0.576 0.39772 0.3459 0.341 0.11463 0.098 0.461 0.25019 0.2206 0.3837 0.9096 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L23 mock treatment 0.776 0.59772 0.5198 0.685 0.45863 0.3922 0.638 0.42719 0.3766 0.744 0.989 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 L24 mock treatment 0.061 -0.11728 -0.102 0.283 0.05663 0.0484 -0.005 -0.21581 -0.1903 -0.1408 -0.6363 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M01 compound treatment 2.083 1.9047 1.0961 0.9 0.67363 0.5761 2.213 2.0022 1.123 1.6138 0.9654 1597861 TimTec1_008502 O=S1(=O)CC(NCc2ccccc2)C=C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M02 mock treatment -0.034 -0.21228 -0.1846 -0.143 -0.36937 -0.3159 0.106 -0.10481 -0.0924 -0.3423 -0.9071 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M03 compound treatment 0.255 0.076718 0.0667 0.448 0.22163 0.1895 1.333 1.1222 0.8538 0.6409 0.7307 1709566 TimTec1_008503 Fc1ccc(NC(=O)C2CCCO2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M04 mock treatment 0.571 0.39272 0.3416 0.154 -0.07237 -0.0619 0.5 0.28919 0.255 0.3087 0.7167 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M05 compound treatment 0.543 0.36472 0.3172 0.402 0.17563 0.1502 1.369 1.1582 0.8684 0.7712 0.8234 3211577 TimTec1_008504 CC(C)NC(=O)C1COc2ccccc2O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M06 mock treatment 0.193 0.014718 0.0128 0.384 0.15763 0.1348 0.164 -0.046807 -0.0413 0.0614 0.4337 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M07 compound treatment 1.432 1.2537 0.9043 1.598 1.3716 0.9135 1.547 1.3362 0.9349 1.5893 0.9999 1778660 TimTec1_008505 COC(=O)c1c(Cl)n2cnccc2c1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M08 mock treatment 0.867 0.68872 0.599 0.271 0.04463 0.0382 0.108 -0.10281 -0.0906 0.3155 0.5198 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M09 compound treatment -0.722 -0.90028 -0.783 -0.84 -1.0664 -0.912 -0.982 -1.1928 -1.0517 -1.5858 -0.9929 3211578 TimTec1_008506 CCCc1noc2CC(C)(C)C/C(=N/O)/c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M10 mock treatment 0.484 0.30572 0.2659 0.717 0.49063 0.4196 0.472 0.26119 0.2303 0.5287 0.9656 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M11 compound treatment 9.12 8.9417 1.6638 8.268 8.0416 1.5997 7.169 6.9582 1.609 2.8131 0.9998 1923180 TimTec1_008507 CC1(C)CC(=O)C(=CNCCN2CCNCC2)C(=O)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M12 mock treatment -0.017 -0.19528 -0.1698 -0.025 -0.25137 -0.215 0.092 -0.11881 -0.1047 -0.2827 -0.9636 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M13 compound treatment -0.284 -0.46228 -0.4021 -0.203 -0.42937 -0.3672 -0.297 -0.50781 -0.4477 -0.7026 -0.9967 3087423 TimTec1_008508 C(Nc1ncn[nH]1)c2ccc(NCc3cccc4ccccc34)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M14 mock treatment 0.667 0.48872 0.425 0.818 0.59163 0.506 0.733 0.52219 0.4604 0.8033 0.9975 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M15 compound treatment 3.333 3.1547 1.3139 3.928 3.7016 1.3417 2.1 1.8892 1.0963 2.1662 0.9962 3211579 TimTec1_008509 OC(=O)C1=CC2c3ccccc3C1c4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M16 mock treatment 0.495 0.31672 0.2755 0.407 0.18063 0.1545 0.545 0.33419 0.2947 0.4183 0.9685 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M17 mock treatment 0.979 0.80072 0.6964 1.44 1.2136 0.8581 2.014 1.8032 1.0748 1.518 0.9847 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M18 mock treatment 0.244 0.065718 0.0572 0.47 0.24363 0.2084 0.332 0.12119 0.1069 0.215 0.8919 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M19 mock treatment 0.453 0.27472 0.2389 0.6 0.37363 0.3195 0.456 0.24519 0.2162 0.4472 0.9856 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M20 mock treatment 0.533 0.35472 0.3085 0.516 0.28963 0.2477 0.423 0.21219 0.1871 0.4291 0.9806 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M21 mock treatment 0.357 0.17872 0.1554 -0.416 -0.64237 -0.5494 0.284 0.073193 0.0645 -0.1902 -0.331 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M22 mock treatment 0.771 0.59272 0.5155 1.108 0.88163 0.7169 0.696 0.48519 0.4278 0.9585 0.9769 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M23 mock treatment -0.225 -0.40328 -0.3507 -0.427 -0.65337 -0.5588 -0.126 -0.33681 -0.297 -0.6966 -0.9628 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 M24 mock treatment 0.432 0.25372 0.2207 0.4 0.17363 0.1485 0.426 0.21519 0.1897 0.3227 0.9876 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N01 mock treatment 0.643 0.46472 0.4042 0.752 0.52563 0.4495 0.73 0.51919 0.4578 0.7572 0.9986 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N02 mock treatment 0.387 0.20872 0.1815 0.339 0.11263 0.0963 0.464 0.25319 0.2232 0.2893 0.9535 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N03 mock treatment 0.392 0.21372 0.1859 0.13 -0.09637 -0.0824 0.363 0.15219 0.1342 0.1372 0.5632 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N04 mock treatment 0.151 -0.027282 -0.0237 0.274 0.04763 0.0407 0.286 0.075193 0.0663 0.0481 0.5912 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N05 mock treatment 0.175 -0.0032825 -0.0029 0.344 0.11763 0.1006 0.444 0.23319 0.2056 0.1751 0.7651 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N06 mock treatment 0.288 0.10972 0.0954 0.813 0.58663 0.5017 -0.002 -0.21281 -0.1876 0.2364 0.4345 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N07 mock treatment 0.217 0.038718 0.0337 0.86 0.63363 0.5419 0.634 0.42319 0.3731 0.5477 0.8314 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N08 mock treatment 0.559 0.38072 0.3311 0.29 0.06363 0.0544 0.224 0.013193 0.0116 0.2293 0.6829 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N09 mock treatment -0.009 -0.18728 -0.1629 0.019 -0.20737 -0.1773 0.1 -0.11081 -0.0977 -0.2528 -0.973 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N10 mock treatment -0.305 -0.48328 -0.4203 -0.144 -0.37037 -0.3167 0.206 -0.004807 -0.0042 -0.428 -0.8132 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N11 mock treatment 0.179 7.1752E-4 6.0E-4 0.335 0.10863 0.0929 0.147 -0.063807 -0.0563 0.0215 0.1981 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N12 mock treatment -0.038 -0.21628 -0.1881 0.192 -0.03437 -0.0294 -0.231 -0.44181 -0.3895 -0.3505 -0.8083 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N13 mock treatment -0.412 -0.59028 -0.5134 -0.457 -0.68337 -0.5844 -0.516 -0.72681 -0.6408 -1.0038 -0.996 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N14 mock treatment 0.32 0.14172 0.1233 0.5 0.27363 0.234 0.562 0.35119 0.3096 0.385 0.9455 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N15 mock treatment 0.32 0.14172 0.1233 0.396 0.16963 0.1451 0.316 0.10519 0.0927 0.2085 0.9845 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N16 mock treatment -0.414 -0.59228 -0.5151 -0.398 -0.62437 -0.534 -0.32 -0.53081 -0.468 -0.8759 -0.9985 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N17 mock treatment 0.484 0.30572 0.2659 0.425 0.19863 0.1699 0.396 0.18519 0.1633 0.3459 0.9735 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N18 mock treatment 0.581 0.40272 0.3502 -0.191 -0.41737 -0.3569 0.089 -0.12181 -0.1074 -0.0659 -0.1288 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N19 mock treatment 0.739 0.56072 0.4877 0.525 0.29863 0.2554 0.766 0.55519 0.4895 0.7116 0.966 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N20 mock treatment 0.519 0.34072 0.2963 0.497 0.27063 0.2314 0.529 0.31819 0.2805 0.4667 0.9948 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N21 mock treatment 0.504 0.32572 0.2833 0.742 0.51563 0.441 0.596 0.38519 0.3396 0.6142 0.9835 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N22 mock treatment 0.202 0.023718 0.0206 0.242 0.01563 0.0134 0.686 0.47519 0.419 0.2615 0.6231 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N23 mock treatment 0.065 -0.11328 -0.0985 0.451 0.22463 0.1921 0.58 0.36919 0.3255 0.242 0.6195 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 N24 mock treatment 0.251 0.072718 0.0632 0.646 0.41963 0.3589 0.185 -0.025807 -0.0228 0.2306 0.6315 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O01 compound treatment -1.377 -1.5553 -1.3526 -1.041 -1.2674 -1.0839 -1.257 -1.4678 -1.2941 -2.1539 -0.9957 3211580 TimTec1_008510 Nc1nc2ccc(cc2s1)C(=O)OC3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O02 mock treatment -0.39 -0.56828 -0.4942 -0.474 -0.70037 -0.599 0.077 -0.13381 -0.118 -0.6993 -0.8903 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O03 compound treatment 1.659 1.4807 0.9809 1.496 1.2696 0.8785 1.575 1.3642 0.9446 1.6189 0.999 1790435 TimTec1_008511 Cc1cc(C(=O)OCC(=O)Nc2sc3CCCCc3c2C#N)c4ccccc4n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O04 mock treatment -0.012 -0.19028 -0.1655 0.352 0.12563 0.1074 0.229 0.018193 0.016 -0.0243 -0.1225 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O05 compound treatment 1.442 1.2637 0.9079 2.688 2.4616 1.1749 0.659 0.44819 0.3952 1.4307 0.9311 3211581 TimTec1_008512 CN1C2=C(C(C3=C1CCCC3=O)c4ccccc4)C(=O)CCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O06 mock treatment -0.351 -0.52928 -0.4603 -0.401 -0.62737 -0.5365 0.346 0.13519 0.1192 -0.5067 -0.7068 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O07 compound treatment 0.63 0.45172 0.3929 0.582 0.35563 0.3041 0.242 0.031193 0.0275 0.4183 0.8406 1677589 TimTec1_008513 O=C(Cc1cccc2ccccc12)NCC3CCCO3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O08 mock treatment -0.051 -0.22928 -0.1994 -0.058 -0.28437 -0.2432 -0.08 -0.29081 -0.2564 -0.4036 -0.9946 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O09 compound treatment -0.128 -0.30628 -0.2664 0.261 0.03463 0.0296 -0.292 -0.50281 -0.4433 -0.3926 -0.7579 1210690 TimTec1_008514 COC(=O)CCNc1ccc2OCCOc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O10 mock treatment 0.635 0.45672 0.3972 0.217 -0.00937 -0.008 0.832 0.62119 0.5477 0.5409 0.7994 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O11 compound treatment 0.363 0.18472 0.1607 0.575 0.34863 0.2982 0.048 -0.16281 -0.1435 0.182 0.4948 1483611 TimTec1_008515 CCOC(=O)c1cnc2cc(nn2c1O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O12 mock treatment 0.56 0.38172 0.332 -0.245 -0.47137 -0.4031 0.207 -0.003807 -0.0034 -0.043 -0.0824 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O13 compound treatment -0.336 -0.51428 -0.4473 -0.868 -1.0944 -0.9359 -0.817 -1.0278 -0.9062 -1.3218 -0.9596 3087424 TimTec1_008516 O=C(CC(c1ccccc1)c2ccccc2)Nc3nnc[nH]3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O14 mock treatment -0.314 -0.49228 -0.4281 -0.199 -0.42537 -0.3638 -0.203 -0.41381 -0.3648 -0.6679 -0.997 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O15 compound treatment 1.933 1.7547 1.0588 0.286 0.05963 0.051 0.796 0.58519 0.516 0.9386 0.7962 3211582 TimTec1_008517 Cc1cc(NCc2ccccc2)n3ncnc3n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O16 mock treatment 0.563 0.38472 0.3346 0.443 0.21663 0.1853 0.225 0.014193 0.0125 0.3074 0.8032 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O17 mock treatment 1.193 1.0147 0.8079 1.458 1.2316 0.8647 0.933 0.72219 0.6367 1.3333 0.9922 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O18 mock treatment -0.263 -0.44128 -0.3838 0.026 -0.20037 -0.1714 0.644 0.43319 0.3819 -0.1 -0.1761 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O19 mock treatment 0.484 0.30572 0.2659 0.762 0.53563 0.4581 0.294 0.083193 0.0733 0.4603 0.8609 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O20 mock treatment 0.076 -0.10228 -0.089 0.735 0.50863 0.435 0.346 0.13519 0.1192 0.2686 0.5843 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O21 mock treatment -0.114 -0.29228 -0.2542 0.099 -0.12737 -0.1089 0.07 -0.14081 -0.1241 -0.2813 -0.928 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O22 mock treatment 1.072 0.89372 0.7513 0.376 0.14963 0.128 0.698 0.48719 0.4295 0.7557 0.8637 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O23 mock treatment 0.789 0.61072 0.5311 0.78 0.55363 0.4735 0.813 0.60219 0.5309 0.8866 0.9986 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 O24 mock treatment 0.342 0.16372 0.1424 0.303 0.07663 0.0655 0.675 0.46419 0.4093 0.3563 0.8131 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P01 mock treatment 0.199 0.020718 0.018 0.389 0.16263 0.1391 0.472 0.26119 0.2303 0.2237 0.8295 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P02 mock treatment 0.614 0.43572 0.3789 0.37 0.14363 0.1228 0.444 0.23319 0.2056 0.4084 0.911 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P03 mock treatment 0.288 0.10972 0.0954 0.097 -0.12937 -0.1106 0.373 0.16219 0.143 0.0738 0.3609 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P04 mock treatment -0.326 -0.50428 -0.4386 -0.213 -0.43937 -0.3758 0.394 0.18319 0.1615 -0.3769 -0.6285 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P05 mock treatment 0.0 -0.17828 -0.1551 0.15 -0.07637 -0.0653 -0.115 -0.32581 -0.2873 -0.2931 -0.8804 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P06 mock treatment 0.172 -0.0062825 -0.0055 0.262 0.03563 0.0305 -0.083 -0.29381 -0.259 -0.1351 -0.5179 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P07 mock treatment 0.571 0.39272 0.3416 0.461 0.23463 0.2007 0.511 0.30019 0.2647 0.4659 0.9778 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P08 mock treatment -0.282 -0.46028 -0.4003 0.318 0.09163 0.0784 0.089 -0.12181 -0.1074 -0.2479 -0.5877 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P09 mock treatment -0.212 -0.39028 -0.3394 -0.028 -0.25437 -0.2175 0.689 0.47819 0.4216 -0.0782 -0.134 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P10 mock treatment 0.527 0.34872 0.3033 0.444 0.21763 0.1861 0.663 0.45219 0.3987 0.5127 0.9595 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P11 mock treatment 0.414 0.23572 0.205 0.346 0.11963 0.1023 0.156 -0.054807 -0.0483 0.1495 0.6386 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P12 mock treatment 0.0 -0.17828 -0.1551 0.099 -0.12737 -0.1089 -0.205 -0.41581 -0.3666 -0.3641 -0.8822 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P13 mock treatment 0.178 -2.8248E-4 -2.0E-4 0.686 0.45963 0.3931 0.962 0.75119 0.6623 0.6092 0.791 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P14 mock treatment 0.495 0.31672 0.2755 0.573 0.34663 0.2964 0.438 0.22719 0.2003 0.4458 0.9874 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P15 mock treatment 0.452 0.27372 0.2381 0.683 0.45663 0.3905 0.444 0.23319 0.2056 0.4816 0.9604 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P16 mock treatment -0.236 -0.41428 -0.3603 -0.241 -0.46737 -0.3997 -0.331 -0.54181 -0.4777 -0.7146 -0.9931 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P17 mock treatment 0.198 0.019718 0.0171 -0.115 -0.34137 -0.2919 0.275 0.064193 0.0566 -0.126 -0.4229 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P18 mock treatment 0.277 0.098718 0.0859 0.247 0.02063 0.0176 0.416 0.20519 0.1809 0.1642 0.8168 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P19 mock treatment 0.246 0.067718 0.0589 0.182 -0.04437 -0.0379 0.485 0.27419 0.2418 0.1517 0.6026 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P20 mock treatment 0.876 0.69772 0.6068 0.627 0.40063 0.3426 0.541 0.33019 0.2911 0.7162 0.9484 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P21 mock treatment 0.402 0.22372 0.1946 0.277 0.05063 0.0433 0.287 0.076193 0.0672 0.1761 0.8373 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P22 mock treatment 0.293 0.11472 0.0998 0.22 -0.00637 -0.0054 0.3 0.089193 0.0786 0.0999 0.7853 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P23 mock treatment 0.564 0.38572 0.3355 0.462 0.23563 0.2015 0.392 0.18119 0.1598 0.4023 0.9517 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2087 P24 mock treatment 0.554 0.37572 0.3268 0.377 0.15063 0.1288 0.522 0.31119 0.2744 0.4214 0.9456 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A01 compound treatment 5.238 5.0597 1.4911 1.728 1.5016 0.9546 3.871 3.6602 1.383 2.2105 0.9839 3186889 PK04_093001 COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A02 compound treatment 2.915 2.7367 1.2551 1.154 0.92763 0.7389 2.012 1.8012 1.0743 1.7714 0.9788 3067555 PK04_093002 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A03 compound treatment 3.32 3.1417 1.3123 2.179 1.9526 1.0732 2.011 1.8002 1.074 1.9973 0.9953 3186890 PK04_093003 CN(C)C(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A04 compound treatment 2.057 1.8787 1.0898 2.0 1.7736 1.03 2.809 2.5982 1.2398 1.9397 0.9969 3186891 PK04_093004 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A05 compound treatment 2.434 2.2557 1.1716 2.07 1.8436 1.0474 1.954 1.7432 1.0591 1.8926 0.9987 3067558 PK04_093005 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A06 compound treatment 3.26 3.0817 1.3044 4.024 3.7976 1.3516 3.266 3.0552 1.3092 2.2893 0.9999 3186892 PK04_093006 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A07 compound treatment 2.238 2.0597 1.1313 2.385 2.1586 1.1177 2.1 1.8892 1.0963 1.9314 0.9999 3067559 PK04_093007 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A08 compound treatment 0.39 0.21172 0.1841 0.769 0.54263 0.4641 0.394 0.18319 0.1615 0.4675 0.8909 3186893 PK04_093008 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A09 compound treatment 2.025 1.8467 1.082 3.37 3.1436 1.2772 3.565 3.3542 1.3478 2.1403 0.9959 3186894 PK04_093009 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A10 compound treatment 4.297 4.1187 1.4176 3.654 3.4276 1.3117 4.553 4.3422 1.4488 2.4123 0.9991 3067560 PK04_093010 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A11 compound treatment 2.431 2.2527 1.171 3.122 2.8956 1.2435 2.525 2.3142 1.1886 2.0803 0.9997 3186895 PK04_093011 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCCN4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A12 compound treatment 2.932 2.7537 1.2577 3.979 3.7526 1.347 2.886 2.6752 1.2525 2.227 0.9994 3186896 PK04_093012 NC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A13 mock treatment 3.109 2.9307 1.2837 1.446 1.2196 0.8603 4.27 4.0592 1.4233 2.0596 0.9803 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A14 mock treatment 2.174 1.9957 1.1171 1.006 0.77963 0.6648 0.64 0.42919 0.3784 1.2473 0.9212 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A15 compound treatment 3.623 3.4447 1.3492 1.176 0.94963 0.7491 1.3 1.0892 0.84 1.6964 0.9655 3067562 PK04_093013 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A16 compound treatment 2.839 2.6607 1.2431 2.157 1.9306 1.0681 2.692 2.4812 1.2196 2.0385 0.9978 3186897 PK04_093014 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A17 compound treatment 0.662 0.48372 0.4207 0.013 -0.21337 -0.1825 -0.005 -0.21581 -0.1903 0.0277 0.0558 3067564 PK04_093015 NC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A18 compound treatment 2.726 2.5477 1.2246 2.806 2.5796 1.1949 2.743 2.5322 1.2286 2.1062 0.9999 3186898 PK04_093016 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A19 compound treatment 2.948 2.7697 1.2601 3.504 3.2776 1.294 3.007 2.7962 1.2716 2.2088 0.9999 3186899 PK04_093017 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A20 compound treatment 1.772 1.5937 1.0147 2.14 1.9136 1.0641 2.678 2.4672 1.2171 1.9029 0.9969 3067604 PK04_093018 COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A21 compound treatment 1.893 1.7147 1.0483 1.685 1.4586 0.9414 1.12 0.90919 0.7581 1.5864 0.9915 3186900 PK04_093019 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A22 compound treatment 3.947 3.7687 1.3841 4.55 4.3236 1.4 4.336 4.1252 1.4294 2.4327 0.9999 3067607 PK04_093020 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A23 compound treatment 1.687 1.5087 0.9895 1.502 1.2756 0.8806 1.366 1.1552 0.8672 1.5804 0.9982 3186901 PK04_093021 NC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 A24 compound treatment 3.032 2.8537 1.2726 3.434 3.2076 1.2853 2.807 2.5962 1.2395 2.1924 0.9999 3186902 PK04_093022 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B01 compound treatment 3.629 3.4507 1.3498 3.547 3.3206 1.2992 4.209 3.9982 1.4175 2.3478 0.9994 3067612 PK04_093023 COC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B02 compound treatment 4.669 4.4907 1.4492 2.59 2.3636 1.1573 3.264 3.0532 1.3089 2.2606 0.9959 3186903 PK04_093024 NC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B03 compound treatment 2.424 2.2457 1.1697 2.783 2.5566 1.1911 2.748 2.5372 1.2294 2.0728 0.9998 3067614 PK04_093025 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B04 compound treatment 1.004 0.82572 0.7168 0.488 0.26163 0.2238 0.318 0.10719 0.0945 0.5976 0.7896 3186904 PK04_093026 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B05 compound treatment 2.781 2.6027 1.2337 3.731 3.5046 1.3205 3.46 3.2492 1.3348 2.2453 0.9994 3186905 PK04_093027 COC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B06 compound treatment 3.238 3.0597 1.3015 4.654 4.4276 1.4086 4.343 4.1322 1.4301 2.3903 0.9992 3068180 PK04_093028 COCCCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B07 compound treatment 4.186 4.0077 1.4075 5.555 5.3286 1.4732 5.813 5.6022 1.5393 2.5518 0.9993 3186906 PK04_093029 COC(=O)[C@H]1N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B08 compound treatment 3.417 3.2387 1.3246 3.842 3.6156 1.3327 3.99 3.7792 1.3956 2.3399 0.9997 3186992 PK04_093030 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B09 compound treatment 3.314 3.1357 1.3115 3.982 3.7556 1.3473 3.518 3.3072 1.3421 2.3099 0.9999 3068181 PK04_093031 COC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B10 compound treatment 1.748 1.5697 1.0078 2.429 2.2026 1.1265 4.577 4.3662 1.4508 2.0699 0.9879 3186993 PK04_093032 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B11 compound treatment 3.671 3.4927 1.3546 4.982 4.7556 1.4341 3.145 2.9342 1.2922 2.3561 0.9991 3068182 PK04_093033 COC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B12 compound treatment 1.114 0.93572 0.7717 3.37 3.1436 1.2772 4.2 3.9892 1.4166 2.0008 0.9724 3186994 PK04_093034 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B13 mock treatment 0.881 0.70272 0.6112 0.935 0.70863 0.606 1.7 1.4892 0.9856 1.2718 0.9719 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B14 mock treatment -0.029 -0.20728 -0.1803 -0.305 -0.53137 -0.4544 -0.232 -0.44281 -0.3904 -0.5919 -0.946 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B15 compound treatment 2.365 2.1867 1.1579 0.33 0.10363 0.0886 1.372 1.1612 0.8696 1.2217 0.8421 3068183 PK04_093035 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B16 compound treatment -0.558 -0.73628 -0.6404 -0.6 -0.82637 -0.7067 -0.577 -0.78781 -0.6946 -1.1788 -0.9991 3186995 PK04_093036 NC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B17 compound treatment 2.648 2.4697 1.2112 4.168 3.9416 1.3657 3.362 3.1512 1.3221 2.2511 0.9988 3186996 PK04_093037 COC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B18 compound treatment 1.562 1.3837 0.9497 2.98 2.7536 1.2225 3.208 2.9972 1.3012 2.0054 0.9916 3068184 PK04_093038 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B19 compound treatment 2.412 2.2337 1.1673 4.261 4.0346 1.3744 3.614 3.4032 1.3537 2.2491 0.9974 3186997 PK04_093039 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B20 compound treatment 2.092 1.9137 1.0982 2.868 2.6416 1.205 3.117 2.9062 1.2881 2.0734 0.9979 3186998 PK04_093040 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B21 compound treatment 2.311 2.1327 1.1468 2.245 2.0186 1.088 1.32 1.1092 0.8484 1.7801 0.9922 3068185 PK04_093041 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B22 compound treatment 0.86 0.68172 0.5929 3.337 3.1106 1.2729 10.079 9.8682 1.7078 2.0632 0.9332 3186999 PK04_093042 CN(C)C(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B23 compound treatment 3.098 2.9197 1.2822 3.294 3.0676 1.2672 1.679 1.4682 0.979 2.0371 0.993 3068186 PK04_093043 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 B24 compound treatment 2.32 2.1417 1.1487 2.565 2.3386 1.1527 3.428 3.2172 1.3307 2.097 0.9976 3187000 PK04_093044 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C01 compound treatment 1.815 1.6367 1.0269 2.007 1.7806 1.0318 1.739 1.5282 0.9977 1.7646 0.9999 3187001 PK04_093045 CN(C)C(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C02 compound treatment 3.893 3.7147 1.3786 4.557 4.3306 1.4006 4.063 3.8522 1.4031 2.4146 1.0 3068187 PK04_093046 CN(C)C(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C03 compound treatment 3.625 3.4467 1.3494 2.297 2.0706 1.0993 3.299 3.0882 1.3137 2.1722 0.9961 3187002 PK04_093047 COCCCNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C04 compound treatment 2.456 2.2777 1.1759 3.377 3.1506 1.2781 2.491 2.2802 1.182 2.0992 0.9993 3068188 PK04_093048 NC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C05 compound treatment 0.914 0.73572 0.6399 0.239 0.01263 0.0108 0.858 0.64719 0.5706 0.7051 0.8224 3187003 PK04_093049 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C06 compound treatment 1.486 1.3077 0.9237 2.148 1.9216 1.066 2.596 2.3852 1.2021 1.8428 0.9943 3187004 PK04_093050 CN(C)C(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C07 compound treatment 1.138 0.95972 0.783 0.697 0.47063 0.4025 1.019 0.80819 0.7061 1.0921 0.9677 3068189 PK04_093051 NC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C08 compound treatment 1.287 1.1087 0.848 1.89 1.6636 1.0011 2.45 2.2392 1.1738 1.7453 0.9914 3187005 PK04_093052 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C09 compound treatment 2.322 2.1437 1.1491 1.266 1.0396 0.7889 1.755 1.5442 1.0026 1.6977 0.9888 3187006 PK04_093053 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C10 compound treatment 3.027 2.8487 1.2719 3.288 3.0616 1.2664 4.113 3.9022 1.4081 2.2784 0.9988 3068190 PK04_093054 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C11 mock treatment -1.148 -1.3263 -1.1535 -0.777 -1.0034 -0.8581 -0.973 -1.1838 -1.0437 -1.764 -0.9929 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C12 mock treatment -1.029 -1.2073 -1.05 -1.35 -1.5764 -1.3481 -0.763 -0.97381 -0.8586 -1.8803 -0.9832 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C13 compound treatment 2.91 2.7317 1.2543 2.286 2.0596 1.0969 4.661 4.4502 1.4579 2.1992 0.9933 3187007 PK04_093055 COC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C14 compound treatment 3.945 3.7667 1.3839 3.809 3.5826 1.3291 4.183 3.9722 1.415 2.3833 0.9997 3068191 PK04_093056 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C15 mock treatment -0.082 -0.26028 -0.2264 0.69 0.46363 0.3965 1.033 0.82219 0.7136 0.5102 0.6023 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C16 mock treatment 2.039 1.8607 1.0855 0.943 0.71663 0.6129 1.584 1.3732 0.9477 1.5277 0.9756 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C17 compound treatment 4.463 4.2847 1.4322 2.342 2.1156 1.1088 2.582 2.3712 1.1995 2.1596 0.9941 3187008 PK04_093057 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C18 compound treatment 3.268 3.0897 1.3055 2.87 2.6436 1.2053 2.161 1.9502 1.111 2.091 0.9978 3068193 PK04_093058 COCCCNC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C19 compound treatment 2.87 2.6917 1.248 2.726 2.4996 1.1815 2.933 2.7222 1.2601 2.1302 0.9996 3187009 PK04_093059 COC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C20 compound treatment 1.967 1.7887 1.0675 1.333 1.1066 0.8167 2.105 1.8942 1.0976 1.7215 0.9921 3187010 PK04_093060 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C21 compound treatment 1.661 1.4827 0.9815 1.188 0.96163 0.7546 0.507 0.29619 0.2611 1.1531 0.9113 3068197 PK04_093061 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C22 compound treatment 2.123 1.9447 1.1054 4.216 3.9896 1.3702 3.899 3.6882 1.386 2.2295 0.995 3187011 PK04_093062 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C23 compound treatment -0.422 -0.60028 -0.5221 0.576 0.34963 0.299 0.351 0.14019 0.1236 -0.0574 -0.0935 3068199 PK04_093063 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)COC(=N1)c2ccc(OCCCO)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 C24 compound treatment 3.228 3.0497 1.3001 4.022 3.7956 1.3514 3.367 3.1562 1.3228 2.2945 0.9999 3187012 PK04_093064 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)N3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D01 compound treatment 2.769 2.5907 1.2318 4.227 4.0006 1.3713 4.136 3.9252 1.4104 2.3171 0.9984 3187091 PK04_093065 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D02 compound treatment 3.502 3.3237 1.335 3.6 3.3736 1.3055 2.223 2.0122 1.1253 2.1741 0.9973 3068202 PK04_093066 CN(C)C(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D03 compound treatment 4.058 3.8797 1.3952 4.36 4.1336 1.3835 4.766 4.5552 1.4665 2.4509 0.9997 3187092 PK04_093067 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D04 compound treatment 3.059 2.8807 1.2766 2.826 2.5996 1.1982 4.679 4.4682 1.4594 2.2714 0.9965 3187093 PK04_093068 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D05 compound treatment 4.717 4.5387 1.4531 2.805 2.5786 1.1948 3.371 3.1602 1.3233 2.2927 0.9968 3068220 PK04_093069 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D06 compound treatment 4.754 4.5757 1.456 4.327 4.1006 1.3805 2.132 1.9212 1.1041 2.2751 0.9934 3187094 PK04_093070 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D07 compound treatment 4.098 3.9197 1.3991 6.0 5.7736 1.4997 1.863 1.6522 1.0342 2.2707 0.9886 3068223 PK04_093071 COC(=O)[C@H]1COC(=N1)c2ccc(OCCCO)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D08 compound treatment 2.891 2.7127 1.2513 2.685 2.4586 1.1744 2.941 2.7302 1.2614 2.1287 0.9995 3187095 PK04_093072 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D09 compound treatment 5.416 5.2377 1.5029 4.713 4.4866 1.4134 5.175 4.9642 1.4975 2.5483 0.9996 3068225 PK04_093073 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D10 compound treatment 0.716 0.53772 0.4677 0.781 0.55463 0.4743 0.748 0.53719 0.4736 0.8173 1.0 3187096 PK04_093074 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D11 mock treatment 0.104 -0.074282 -0.0646 0.05 -0.17637 -0.1508 0.006 -0.20481 -0.1806 -0.2286 -0.9371 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D12 mock treatment -1.173 -1.3513 -1.1752 -0.471 -0.69737 -0.5964 -0.443 -0.65381 -0.5764 -1.3557 -0.9424 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D13 compound treatment 2.281 2.1027 1.1405 3.718 3.4916 1.319 2.25 2.0392 1.1314 2.0732 0.9974 3187097 PK04_093075 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D14 compound treatment 3.457 3.2787 1.3295 4.432 4.2056 1.3898 0.373 0.16219 0.143 1.6526 0.8569 3068228 PK04_093076 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D15 mock treatment -0.593 -0.77128 -0.6708 0.989 0.76263 0.6522 0.195 -0.015807 -0.0139 -0.0188 -0.0201 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D16 mock treatment -0.538 -0.71628 -0.623 -1.092 -1.3184 -1.1275 0.353 0.14219 0.1254 -0.9382 -0.7249 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D17 compound treatment 3.36 3.1817 1.3174 4.814 4.5876 1.4214 4.031 3.8202 1.3998 2.3894 0.9995 3187098 PK04_093077 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D18 compound treatment 0.637 0.45872 0.399 0.582 0.35563 0.3041 0.063 -0.14781 -0.1303 0.3307 0.638 3187099 PK04_093078 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D19 compound treatment 0.388 0.20972 0.1824 0.282 0.05563 0.0476 0.442 0.23119 0.2038 0.2505 0.9021 3068229 PK04_093079 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D20 compound treatment 1.933 1.7547 1.0588 1.781 1.5546 0.9704 1.607 1.3962 0.9554 1.7232 0.999 3187100 PK04_093080 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCCN4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D21 compound treatment 3.746 3.5677 1.3629 3.317 3.0906 1.2702 3.847 3.6362 1.3803 2.3172 0.9993 3068232 PK04_093081 COC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D22 compound treatment 0.34 0.16172 0.1406 0.871 0.64463 0.5513 0.299 0.088193 0.0778 0.4444 0.7739 3187101 PK04_093082 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D23 compound treatment 2.068 1.8897 1.0925 3.123 2.8966 1.2436 2.572 2.3612 1.1976 2.0402 0.9986 3187102 PK04_093083 COC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 D24 compound treatment 0.867 0.68872 0.599 1.124 0.89763 0.7246 0.242 0.031193 0.0275 0.7801 0.8294 3068234 PK04_093084 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E01 mock treatment 4.067 3.8887 1.3961 3.462 3.2356 1.2888 0.691 0.48019 0.4234 1.7946 0.9219 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E02 mock treatment -0.05 -0.22828 -0.1985 -0.482 -0.70837 -0.6058 0.408 0.19719 0.1739 -0.364 -0.5509 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E03 compound treatment 7.147 6.9687 1.5936 2.915 2.6886 1.2125 3.314 3.1032 1.3157 2.3797 0.9932 3187103 PK04_093085 COC(=O)[C@H]1N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E04 compound treatment 3.333 3.1547 1.3139 1.525 1.2986 0.8887 3.008 2.7972 1.2718 2.0059 0.9866 3187104 PK04_093086 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E05 compound treatment 0.8 0.62172 0.5407 0.685 0.45863 0.3922 0.82 0.60919 0.5371 0.8487 0.9902 3068237 PK04_093087 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E06 compound treatment 0.04 -0.13828 -0.1203 0.314 0.08763 0.0749 0.126 -0.084807 -0.0748 -0.0693 -0.4328 3187105 PK04_093088 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E07 compound treatment 5.043 4.8647 1.4775 5.146 4.9196 1.4459 3.948 3.7372 1.3912 2.4911 0.9997 3068240 PK04_093089 COC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E08 compound treatment 1.463 1.2847 0.9155 1.773 1.5466 0.968 1.904 1.6932 1.0456 1.6911 0.9985 3187106 PK04_093090 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E09 mock treatment -1.183 -1.3613 -1.1839 -1.155 -1.3814 -1.1814 -1.011 -1.2218 -1.0772 -1.9876 -0.9991 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E10 mock treatment 1.542 1.3637 0.943 1.171 0.94463 0.7468 1.606 1.3952 0.9551 1.527 0.9942 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E11 compound treatment 9.612 9.4337 1.6778 10.721 10.495 1.6697 6.604 6.3932 1.5825 2.8464 0.9997 3068242 PK04_093091 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E12 compound treatment 1.527 1.3487 0.9379 1.34 1.1136 0.8195 1.675 1.4642 0.9777 1.5791 0.9973 3187107 PK04_093092 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E13 compound treatment 3.537 3.3587 1.3391 3.067 2.8406 1.2355 4.437 4.2262 1.4386 2.317 0.9981 3068264 PK04_093093 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E14 compound treatment 2.227 2.0487 1.1289 5.878 5.6516 1.4927 10.108 9.8972 1.7086 2.5 0.9865 3187108 PK04_093094 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E15 compound treatment 2.171 1.9927 1.1164 2.378 2.1516 1.1162 2.073 1.8622 1.0897 1.9182 0.9999 3187109 PK04_093095 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E16 compound treatment 4.02 3.8417 1.3915 4.058 3.8316 1.355 5.361 5.1502 1.5104 2.4577 0.9989 3068267 PK04_093096 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E17 mock treatment 0.213 0.034718 0.0302 0.097 -0.12937 -0.1106 -0.312 -0.52281 -0.4609 -0.3126 -0.658 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E18 mock treatment -0.657 -0.83528 -0.7265 -0.841 -1.0674 -0.9128 -0.817 -1.0278 -0.9062 -1.4696 -0.9949 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E19 compound treatment 1.817 1.6387 1.0275 1.695 1.4686 0.9445 1.337 1.1262 0.8554 1.6324 0.9972 3187110 PK04_093097 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E20 compound treatment 1.623 1.4447 0.9696 2.231 2.0046 1.0849 3.208 2.9972 1.3012 1.9374 0.9925 3187111 PK04_093098 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E21 compound treatment 1.034 0.85572 0.7323 1.089 0.86263 0.7076 0.591 0.38019 0.3352 1.0248 0.956 3068269 PK04_093099 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E22 compound treatment 7.88 7.7017 1.6227 4.494 4.2676 1.3952 4.221 4.0102 1.4186 2.5615 0.9976 3187184 PK04_093100 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E23 compound treatment 9.165 8.9867 1.6651 10.689 10.463 1.669 8.857 8.6462 1.6723 2.8904 1.0 3068272 PK04_093101 COC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 E24 compound treatment 3.133 2.9547 1.2871 2.927 2.7006 1.2143 3.313 3.1022 1.3156 2.2038 0.9994 3187185 PK04_093102 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F01 mock treatment 2.224 2.0457 1.1282 2.014 1.7876 1.0336 1.663 1.4522 0.9738 1.8103 0.9982 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F02 mock treatment 2.171 1.9927 1.1164 1.974 1.7476 1.0233 1.19 0.97919 0.7914 1.6923 0.9904 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F03 compound treatment 3.311 3.1327 1.3111 3.131 2.9046 1.2448 3.116 2.9052 1.288 2.2192 0.9998 3068274 PK04_093103 COC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F04 compound treatment 3.495 3.3167 1.3341 3.302 3.0756 1.2683 3.697 3.4862 1.3635 2.2897 0.9995 3187186 PK04_093104 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F05 compound treatment 3.434 3.2557 1.3267 5.132 4.9056 1.4449 6.147 5.9362 1.5585 2.5 0.9979 3068276 PK04_093105 COC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F06 compound treatment 2.595 2.4167 1.2018 2.587 2.3606 1.1568 3.453 3.2422 1.3339 2.1319 0.9981 3187187 PK04_093106 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F07 compound treatment 3.147 2.9687 1.289 3.973 3.7466 1.3464 3.415 3.2042 1.329 2.2889 0.9998 3187188 PK04_093107 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F08 compound treatment 1.679 1.5007 0.9871 1.818 1.5916 0.981 2.299 2.0882 1.1422 1.7958 0.9974 3068278 PK04_093108 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F09 mock treatment -0.963 -1.1413 -0.9926 -0.672 -0.89837 -0.7683 -0.662 -0.87281 -0.7695 -1.4609 -0.9923 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F10 mock treatment -0.748 -0.92628 -0.8056 -0.433 -0.65937 -0.5639 0.975 0.76419 0.6738 -0.4017 -0.337 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F11 compound treatment 4.68 4.5017 1.4501 1.988 1.7616 1.0269 3.449 3.2382 1.3334 2.2 0.9903 3187189 PK04_093109 COC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F12 compound treatment 1.669 1.4907 0.984 2.917 2.6906 1.2128 2.414 2.2032 1.1665 1.9418 0.9961 3068280 PK04_093110 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F13 compound treatment 5.48 5.3017 1.507 5.712 5.4856 1.4829 5.023 4.8122 1.4864 2.5844 1.0 3187190 PK04_093111 COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F14 compound treatment 4.238 4.0597 1.4123 8.527 8.3006 1.6085 5.629 5.4182 1.5279 2.6262 0.9986 3187191 PK04_093112 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F15 compound treatment 2.725 2.5467 1.2244 3.464 3.2376 1.289 2.455 2.2442 1.1748 2.1294 0.9993 3068282 PK04_093113 COC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F16 compound treatment 4.136 3.9577 1.4027 2.613 2.3866 1.1615 2.384 2.1732 1.1603 2.1504 0.9958 3187192 PK04_093114 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F17 mock treatment 0.414 0.23572 0.205 -2.719 -2.9454 -2.5189 0.369 0.15819 0.1395 -1.2554 -0.496 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F18 mock treatment -0.471 -0.64928 -0.5647 -0.322 -0.54837 -0.469 -0.412 -0.62281 -0.5491 -0.9138 -0.9969 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F19 compound treatment 2.133 1.9547 1.1078 2.402 2.1756 1.1211 2.046 1.8352 1.0829 1.9121 0.9999 3187193 PK04_093115 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3CN(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F20 compound treatment 0.052 -0.12628 -0.1098 0.352 0.12563 0.1074 0.338 0.12719 0.1121 0.0634 0.3331 3068312 PK04_093116 NC(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F21 compound treatment 3.967 3.7887 1.3862 4.408 4.1816 1.3877 3.661 3.4502 1.3593 2.3863 1.0 3068314 PK04_093117 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F22 compound treatment 2.196 2.0177 1.122 4.087 3.8606 1.3578 3.194 2.9832 1.2992 2.1818 0.9968 3187194 PK04_093118 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F23 compound treatment 2.712 2.5337 1.2222 2.153 1.9266 1.0672 2.171 1.9602 1.1133 1.9646 0.9984 3187195 PK04_093119 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 F24 compound treatment 3.472 3.2937 1.3313 8.0 7.7736 1.5902 5.722 5.5112 1.5337 2.5722 0.9972 3068317 PK04_093120 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G01 compound treatment 6.579 6.4007 1.5678 0.275 0.04863 0.0416 6.625 6.4142 1.5836 1.8435 0.8271 3187196 PK04_093121 COC(=O)[C@@H]1N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G02 compound treatment 2.538 2.3597 1.1914 2.443 2.2166 1.1293 3.005 2.7942 1.2713 2.0739 0.9988 3068319 PK04_093122 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)N3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G03 mock treatment 1.491 1.3127 0.9254 1.346 1.1196 0.8219 1.384 1.1732 0.8743 1.5136 0.9988 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G04 mock treatment -0.189 -0.36728 -0.3194 0.486 0.25963 0.222 0.411 0.20019 0.1765 0.0457 0.1069 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G05 compound treatment 0.761 0.58272 0.5068 1.652 1.4256 0.931 2.299 2.0882 1.1422 1.4896 0.9559 3187197 PK04_093123 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G06 compound treatment 0.6 0.42172 0.3668 4.119 3.8926 1.361 3.84 3.6292 1.3796 1.794 0.9096 3187198 PK04_093124 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G07 compound treatment 0.75 0.57172 0.4972 1.903 1.6766 1.0046 1.27 1.0592 0.8272 1.3447 0.9652 3068323 PK04_093125 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G08 compound treatment 1.112 0.93372 0.7707 1.239 1.0126 0.7773 0.874 0.66319 0.5847 1.2313 0.9922 3187199 PK04_093126 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G09 compound treatment 0.33 0.15172 0.132 0.037 -0.18937 -0.162 0.981 0.77019 0.6791 0.3747 0.5274 3068325 PK04_093127 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G10 compound treatment 2.743 2.5647 1.2274 2.796 2.5696 1.1933 2.4 2.1892 1.1637 2.0694 0.9998 3187200 PK04_093128 COCCCNC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G11 compound treatment 1.387 1.2087 0.8875 1.604 1.3776 0.9155 0.904 0.69319 0.6112 1.3938 0.9857 3187201 PK04_093129 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G12 compound treatment 1.579 1.4007 0.9553 1.006 0.77963 0.6648 0.634 0.42319 0.3731 1.1508 0.9416 3068327 PK04_093130 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G13 compound treatment 2.315 2.1367 1.1476 0.653 0.42663 0.3649 2.434 2.2232 1.1706 1.5491 0.9224 3187202 PK04_093131 COC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G14 compound treatment 0.694 0.51572 0.4485 0.484 0.25763 0.2203 1.854 1.6432 1.0316 0.9818 0.8565 3187203 PK04_093132 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G15 compound treatment 1.066 0.88772 0.7484 12.539 12.313 1.7077 7.31 7.0992 1.6151 2.3505 0.9529 3068330 PK04_093133 COC(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G16 compound treatment 2.374 2.1957 1.1597 3.218 2.9916 1.2569 1.222 1.0112 0.806 1.8606 0.9841 3068332 PK04_093134 NC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G17 compound treatment 3.131 2.9527 1.2868 2.391 2.1646 1.1189 2.194 1.9832 1.1187 2.0348 0.9977 3187278 PK04_093135 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G18 compound treatment 3.701 3.5227 1.358 3.58 3.3536 1.3031 7.012 6.8012 1.602 2.4613 0.9958 3187279 PK04_093136 COCCCNC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G19 mock treatment -1.457 -1.6353 -1.4222 -1.301 -1.5274 -1.3062 -1.345 -1.5558 -1.3717 -2.3672 -0.9994 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G20 mock treatment -0.248 -0.42628 -0.3707 -0.423 -0.64937 -0.5554 -0.02 -0.23081 -0.2035 -0.6522 -0.9343 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G21 compound treatment 1.046 0.86772 0.7384 0.831 0.60463 0.5171 0.813 0.60219 0.5309 1.0314 0.9859 3187280 PK04_093137 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G22 compound treatment 2.174 1.9957 1.1171 1.951 1.7246 1.0174 1.614 1.4032 0.9578 1.7853 0.998 3068361 PK04_093138 COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G23 compound treatment 0.826 0.64772 0.5633 2.453 2.2266 1.1313 1.05 0.83919 0.7226 1.3956 0.9586 3187281 PK04_093139 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 G24 compound treatment 1.033 0.85472 0.7318 1.303 1.0766 0.8044 0.941 0.73019 0.6438 1.2586 0.9959 3187282 PK04_093140 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H01 compound treatment 5.094 4.9157 1.4812 2.652 2.4256 1.1685 4.601 4.3902 1.4528 2.3686 0.9947 3068365 PK04_093141 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H02 compound treatment 2.211 2.0327 1.1253 3.084 2.8576 1.238 3.212 3.0012 1.3017 2.116 0.9982 3187283 PK04_093142 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H03 mock treatment -0.059 -0.23728 -0.2064 2.182 1.9556 1.0739 1.544 1.3332 0.9339 1.04 0.7232 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H04 mock treatment -0.061 -0.23928 -0.2081 0.421 0.19463 0.1665 0.451 0.24019 0.2118 0.0982 0.2885 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H05 compound treatment 3.82 3.6417 1.3709 2.702 2.4756 1.1773 2.406 2.1952 1.1649 2.1438 0.9971 3068368 PK04_093143 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H06 compound treatment 2.253 2.0747 1.1345 3.598 3.3716 1.3052 2.314 2.1032 1.1455 2.0699 0.9979 3187284 PK04_093144 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H07 compound treatment 3.09 2.9117 1.281 8.118 7.8916 1.5945 5.892 5.6812 1.544 2.5516 0.9957 3187285 PK04_093145 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3CN(CC=C)C1=O)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H08 compound treatment 1.147 0.96872 0.7871 0.438 0.21163 0.181 1.321 1.1102 0.8488 1.049 0.8953 3068370 PK04_093146 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H09 compound treatment 3.629 3.4507 1.3498 4.575 4.3486 1.4021 3.353 3.1422 1.3209 2.3515 0.9997 3187286 PK04_093147 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5N(CC=C)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H10 compound treatment 3.211 3.0327 1.2978 5.122 4.8956 1.4442 4.419 4.2082 1.437 2.4128 0.9988 3187287 PK04_093148 CN(C)C(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H11 compound treatment 4.376 4.1977 1.4247 3.898 3.6716 1.3386 4.436 4.2252 1.4385 2.4259 0.9995 3068373 PK04_093149 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5CN(CC=C)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H12 compound treatment 3.005 2.8267 1.2687 3.896 3.6696 1.3384 3.216 3.0052 1.3023 2.2571 0.9998 3187288 PK04_093150 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)NCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H13 compound treatment 6.748 6.5697 1.5758 4.047 3.8206 1.3539 5.75 5.5392 1.5354 2.5779 0.9979 3187289 PK04_093151 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(CC=C)C1=O)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H14 compound treatment 2.114 1.9357 1.1034 3.004 2.7776 1.2262 3.037 2.8262 1.2762 2.0818 0.9982 3068375 PK04_093152 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H15 compound treatment 3.192 3.0137 1.2952 3.055 2.8286 1.2338 2.955 2.7442 1.2636 2.1896 0.9998 3187290 PK04_093153 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4N(CC=C)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H16 compound treatment -0.598 -0.77628 -0.6751 0.349 0.12263 0.1049 0.136 -0.074807 -0.066 -0.3673 -0.5351 3187291 PK04_093154 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H17 compound treatment 1.492 1.3137 0.9258 1.571 1.3446 0.9045 1.851 1.6402 1.0308 1.6518 0.9983 3068378 PK04_093155 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H18 compound treatment 1.655 1.4767 0.9797 2.031 1.8046 1.0378 1.584 1.3732 0.9477 1.7119 0.9993 3187292 PK04_093156 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)NCCN4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H19 mock treatment -0.103 -0.28128 -0.2446 -1.0 -1.2264 -1.0488 -0.788 -0.99881 -0.8806 -1.2552 -0.9023 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H20 mock treatment 0.067 -0.11128 -0.0968 -0.805 -1.0314 -0.8821 -0.913 -1.1238 -0.9908 -1.1372 -0.855 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H21 compound treatment 2.593 2.4147 1.2014 5.432 5.2056 1.4653 4.547 4.3362 1.4482 2.3758 0.9962 3187293 PK04_093157 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H22 compound treatment 0.615 0.43672 0.3798 1.719 1.4926 0.9519 2.541 2.3302 1.1917 1.4569 0.9269 3068380 PK04_093158 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H23 compound treatment 3.51 3.3317 1.3359 3.506 3.2796 1.2942 3.124 2.9132 1.2891 2.2628 0.9999 3068402 PK04_093159 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 H24 compound treatment 2.513 2.3347 1.1867 3.69 3.4636 1.3159 3.281 3.0702 1.3113 2.2019 0.9989 3187294 PK04_093160 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I01 compound treatment 3.671 3.4927 1.3546 2.163 1.9366 1.0695 2.708 2.4972 1.2224 2.1053 0.9954 3068406 PK04_093161 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I02 compound treatment 0.458 0.27972 0.2433 1.376 1.1496 0.8337 2.568 2.3572 1.1969 1.3128 0.8878 3187295 PK04_093162 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I03 compound treatment 1.69 1.5117 0.9904 1.631 1.4046 0.9243 1.05 0.83919 0.7226 1.5226 0.9917 3068409 PK04_093163 COC(=O)[C@@H]1N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I04 compound treatment 10.714 10.536 1.7056 7.038 6.8116 1.5515 11.563 11.352 1.743 2.8869 0.9988 3187296 PK04_093164 CN(C)C(=O)[C@@]1(CCC(=O)OC(C)(C)C)COC(=N1)c2ccc(OCCCO)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I05 mock treatment 3.672 3.4937 1.3547 1.245 1.0186 0.7799 0.971 0.76019 0.6702 1.6194 0.9521 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I06 mock treatment 0.882 0.70372 0.612 1.211 0.98463 0.7649 0.093 -0.11781 -0.1039 0.735 0.7461 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I07 compound treatment 3.349 3.1707 1.316 2.92 2.6936 1.2133 3.077 2.8662 1.2822 2.2005 0.9994 3187297 PK04_093165 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I08 compound treatment 1.506 1.3277 0.9307 2.056 1.8296 1.044 1.4 1.1892 0.8806 1.6485 0.9974 3068413 PK04_093166 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I09 compound treatment 1.198 1.0197 0.8101 1.159 0.93263 0.7412 0.901 0.69019 0.6085 1.247 0.9933 3187298 PK04_093167 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I10 compound treatment 5.627 5.4487 1.5161 4.947 4.7206 1.4315 4.3 4.0892 1.4261 2.5251 0.9996 3187366 PK04_093168 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I11 compound treatment 0.978 0.79972 0.6955 1.314 1.0876 0.8089 1.1 0.88919 0.7481 1.3005 0.9981 3068416 PK04_093169 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I12 compound treatment 1.412 1.2337 0.8969 1.971 1.7446 1.0226 2.565 2.3542 1.1963 1.7989 0.9931 3187367 PK04_093170 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I13 compound treatment 0.865 0.68672 0.5972 1.006 0.77963 0.6648 1.714 1.5032 0.99 1.3002 0.9749 3068419 PK04_093171 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I14 compound treatment 4.594 4.4157 1.4432 2.871 2.6446 1.2055 2.223 2.0122 1.1253 2.1789 0.9943 3187368 PK04_093172 CN(C)C(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I15 compound treatment 3.479 3.3007 1.3322 2.842 2.6156 1.2008 2.01 1.7992 1.0738 2.0824 0.9962 3068421 PK04_093173 COC(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I16 compound treatment 4.381 4.2027 1.4251 1.593 1.3666 0.9118 4.163 3.9522 1.413 2.165 0.9822 3187369 PK04_093174 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I17 compound treatment 1.403 1.2247 0.8935 1.613 1.3866 0.9184 1.885 1.6742 1.0403 1.6468 0.9977 3068423 PK04_093175 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I18 compound treatment 1.582 1.4037 0.9563 2.01 1.7836 1.0325 1.286 1.0752 0.8341 1.6298 0.9962 3187370 PK04_093176 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I19 compound treatment 2.649 2.4707 1.2114 5.99 5.7636 1.4991 3.379 3.1682 1.3244 2.3295 0.9961 3187371 PK04_093177 COC(=O)[C@H]1N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I20 compound treatment 1.426 1.2477 0.9021 1.99 1.7636 1.0275 2.364 2.1532 1.1562 1.7815 0.995 3068425 PK04_093178 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I21 mock treatment -1.598 -1.7763 -1.5449 -1.485 -1.7114 -1.4636 -0.92 -1.1308 -0.997 -2.3126 -0.984 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I22 mock treatment 1.649 1.4707 0.9778 0.493 0.26663 0.228 2.223 2.0122 1.1253 1.3459 0.8924 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I23 compound treatment 1.738 1.5597 1.0048 2.524 2.2976 1.145 1.763 1.5522 1.005 1.8214 0.998 3187372 PK04_093179 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 I24 compound treatment 2.442 2.2637 1.1732 2.53 2.3036 1.1462 3.194 2.9832 1.2992 2.0892 0.9985 3068456 PK04_093180 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J01 compound treatment 5.063 4.8847 1.479 5.067 4.8406 1.4403 5.425 5.2142 1.5147 2.56 0.9998 3187373 PK04_093181 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3N(CC=C)C1=O)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J02 compound treatment 4.937 4.7587 1.4698 9.31 9.0836 1.6329 4.761 4.5502 1.4661 2.6378 0.9987 3187374 PK04_093182 CN(C)C(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J03 compound treatment 4.753 4.5747 1.4559 5.397 5.1706 1.463 5.173 4.9622 1.4973 2.5497 0.9999 3068460 PK04_093183 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(CC=C)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J04 compound treatment 1.431 1.2527 0.9039 6.192 5.9656 1.5102 4.102 3.8912 1.407 2.2061 0.9791 3187375 PK04_093184 COCCCNC(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J05 mock treatment 1.836 1.6577 1.0328 2.007 1.7806 1.0318 3.662 3.4512 1.3594 1.9768 0.991 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J06 mock treatment 3.29 3.1117 1.3084 2.644 2.4176 1.1671 3.333 3.1222 1.3183 2.1903 0.9985 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J07 compound treatment 2.103 1.9247 1.1008 2.352 2.1256 1.1109 2.144 1.9332 1.1069 1.916 1.0 3187376 PK04_093185 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J08 compound treatment 2.169 1.9907 1.116 2.67 2.4436 1.1717 2.8 2.5892 1.2383 2.0357 0.9991 3068463 PK04_093186 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J09 compound treatment 1.786 1.6077 1.0187 3.6 3.3736 1.3055 2.646 2.4352 1.2113 2.0412 0.9949 3187377 PK04_093187 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J10 compound treatment -0.678 -0.85628 -0.7447 4.401 4.1746 1.3871 6.395 6.1842 1.5719 1.2784 0.5746 3068465 PK04_093188 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J11 compound treatment 2.512 2.3337 1.1865 2.4 2.1736 1.1207 2.364 2.1532 1.1562 1.9996 0.9997 3187378 PK04_093189 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(Cc5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J12 compound treatment 2.572 2.3937 1.1976 5.849 5.6226 1.491 4.317 4.1062 1.4277 2.3766 0.9958 3068467 PK04_093190 COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J13 compound treatment 3.951 3.7727 1.3845 3.781 3.5546 1.326 4.578 4.3672 1.4509 2.4026 0.9993 3187379 PK04_093191 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(Cc5ccccc5)C3=O)[C@H](O2)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J14 compound treatment 4.563 4.3847 1.4406 9.035 8.8086 1.6247 4.506 4.2952 1.4447 2.6038 0.9984 3187380 PK04_093192 COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J15 compound treatment 4.574 4.3957 1.4415 4.508 4.2816 1.3964 3.81 3.5992 1.3763 2.4331 0.9998 3068470 PK04_093193 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J16 compound treatment 2.057 1.8787 1.0898 3.246 3.0196 1.2608 2.263 2.0522 1.1343 2.012 0.9981 3187381 PK04_093194 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J17 compound treatment 2.547 2.3687 1.193 0.983 0.75663 0.6471 2.247 2.0362 1.1307 1.7152 0.971 3187382 PK04_093195 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(Cc6ccccc6)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J18 compound treatment 4.163 3.9847 1.4053 3.833 3.6066 1.3317 4.43 4.2192 1.438 2.4104 0.9995 3068473 PK04_093196 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)NCc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J19 compound treatment 1.983 1.8047 1.0716 2.371 2.1446 1.1148 2.046 1.8352 1.0829 1.8876 0.9999 3187383 PK04_093197 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J20 compound treatment 0.962 0.78372 0.6816 0.792 0.56563 0.4837 0.697 0.48619 0.4287 0.9203 0.9797 3068475 PK04_093198 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J21 mock treatment -0.925 -1.1033 -0.9595 -0.357 -0.58337 -0.4989 0.0 -0.21081 -0.1859 -0.9493 -0.8651 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J22 mock treatment -0.14 -0.31828 -0.2768 -0.193 -0.41937 -0.3587 1.732 1.5212 0.9956 0.2079 0.1901 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J23 compound treatment 2.564 2.3857 1.1962 1.096 0.86963 0.711 2.277 2.0662 1.1374 1.7578 0.9781 3187384 PK04_093199 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 J24 compound treatment 3.022 2.8437 1.2712 3.545 3.3186 1.2989 4.613 4.4022 1.4539 2.3232 0.9982 3068477 PK04_093200 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K01 compound treatment 1.173 0.99472 0.799 0.604 0.37763 0.323 1.521 1.3102 0.9257 1.1822 0.9347 3187385 PK04_093201 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K02 compound treatment 3.094 2.9157 1.2816 2.686 2.4596 1.1745 5.847 5.6362 1.5413 2.3079 0.9934 3187386 PK04_093202 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K03 compound treatment 1.868 1.6897 1.0415 5.32 5.0936 1.4579 2.526 2.3152 1.1888 2.1294 0.9903 3187447 PK04_093203 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K04 compound treatment 4.129 3.9507 1.4021 4.703 4.4766 1.4126 2.267 2.0562 1.1352 2.2804 0.9953 3068500 PK04_093204 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K05 compound treatment 5.609 5.4307 1.515 3.425 3.1986 1.2842 4.98 4.7692 1.4831 2.4724 0.9974 3187448 PK04_093205 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K06 compound treatment 3.11 2.9317 1.2839 3.322 3.0956 1.2709 3.625 3.4142 1.355 2.2573 0.9996 3187449 PK04_093206 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K07 mock treatment 0.607 0.42872 0.3729 -0.651 -0.87737 -0.7503 -0.679 -0.88981 -0.7845 -0.6709 -0.5845 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K08 mock treatment 0.137 -0.041282 -0.0359 1.48 1.2536 0.8727 1.495 1.2842 0.9164 1.0122 0.7996 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K09 compound treatment 0.462 0.28372 0.2468 1.103 0.87663 0.7145 1.165 0.95419 0.7797 1.0051 0.9256 3068503 PK04_093207 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K10 compound treatment 1.207 1.0287 0.8141 1.735 1.5086 0.9567 1.719 1.5082 0.9916 1.5949 0.9965 3187450 PK04_093208 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K11 compound treatment 0.868 0.68972 0.5999 2.583 2.3566 1.156 1.06 0.84919 0.7278 1.434 0.9611 3068506 PK04_093209 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K12 compound treatment 0.753 0.57472 0.4998 0.826 0.59963 0.5128 0.942 0.73119 0.6447 0.9569 0.9931 3187451 PK04_093210 CN(C)C(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K13 compound treatment 1.648 1.4697 0.9775 -0.508 -0.73437 -0.628 2.0 1.7892 1.0712 0.8202 0.519 3187452 PK04_093211 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K14 compound treatment 2.113 1.9347 1.1031 2.119 1.8926 1.0592 5.252 5.0412 1.5029 2.1161 0.9869 3068509 PK04_093212 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K15 mock treatment -0.607 -0.78528 -0.683 0.965 0.73863 0.6317 -0.647 -0.85781 -0.7563 -0.4663 -0.3889 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K16 mock treatment 0.679 0.50072 0.4355 0.806 0.57963 0.4957 0.363 0.15219 0.1342 0.6151 0.9135 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K17 compound treatment -0.496 -0.67428 -0.5864 0.624 0.39763 0.3401 1.426 1.2152 0.8907 0.372 0.3323 3187453 PK04_093213 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K18 compound treatment 0.901 0.72272 0.6286 2.663 2.4366 1.1705 1.282 1.0712 0.8324 1.5192 0.969 3187454 PK04_093214 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K19 compound treatment 1.141 0.96272 0.7843 3.033 2.8066 1.2305 4.239 4.0282 1.4203 1.9833 0.974 3068511 PK04_093215 COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K20 compound treatment 1.557 1.3787 0.948 1.809 1.5826 0.9785 2.489 2.2782 1.1816 1.7944 0.995 3187455 PK04_093216 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K21 compound treatment 1.204 1.0257 0.8128 3.739 3.5126 1.3214 1.667 1.4562 0.9751 1.7952 0.9797 3068513 PK04_093217 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K22 compound treatment 1.459 1.2807 0.9141 1.5 1.2736 0.8799 1.969 1.7582 1.0631 1.6495 0.9965 3187456 PK04_093218 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K23 mock treatment -0.819 -0.99728 -0.8673 -0.328 -0.55437 -0.4741 0.144 -0.066807 -0.0589 -0.8085 -0.8165 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 K24 mock treatment -0.601 -0.77928 -0.6778 -0.966 -1.1924 -1.0197 -0.647 -0.85781 -0.7563 -1.4167 -0.9844 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L01 compound treatment 3.477 3.2987 1.3319 3.41 3.1836 1.2823 4.317 4.1062 1.4277 2.3336 0.999 3187457 PK04_093219 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L02 compound treatment 2.43 2.2517 1.1708 2.443 2.2166 1.1293 2.304 2.0932 1.1433 1.9881 0.9999 3068516 PK04_093220 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L03 compound treatment 2.782 2.6037 1.2339 2.726 2.4996 1.1815 2.714 2.5032 1.2235 2.1009 0.9998 3187458 PK04_093221 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3CN(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L04 compound treatment 1.195 1.0167 0.8088 4.438 4.2116 1.3904 6.529 6.3182 1.5788 2.1812 0.9678 3187459 PK04_093222 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L05 compound treatment 3.5 3.3217 1.3347 3.935 3.7086 1.3425 3.384 3.1732 1.325 2.3107 1.0 3068518 PK04_093223 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L06 compound treatment 1.315 1.1367 0.8594 1.912 1.6856 1.007 0.729 0.51819 0.4569 1.3414 0.9578 3187460 PK04_093224 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L07 mock treatment 1.663 1.4847 0.9821 -0.181 -0.40737 -0.3484 1.018 0.80719 0.7056 0.7733 0.6144 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L08 mock treatment -0.484 -0.66228 -0.576 1.785 1.5586 0.9715 0.344 0.13319 0.1174 0.2962 0.2608 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L09 compound treatment 2.302 2.1237 1.1449 5.484 5.2576 1.4687 2.54 2.3292 1.1915 2.1969 0.9937 3068520 PK04_093225 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3CN(CC=C)C1=O)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L10 compound treatment 0.718 0.53972 0.4694 1.062 0.83563 0.694 -0.012 -0.22281 -0.1964 0.5583 0.6487 3187461 PK04_093226 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L11 compound treatment 1.795 1.6167 1.0213 2.085 1.8586 1.0511 1.922 1.7112 1.0505 1.803 0.9999 3187462 PK04_093227 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4N(Cc5ccccc5)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L12 compound treatment 3.077 2.8987 1.2792 2.827 2.6006 1.1984 2.514 2.3032 1.1865 2.1154 0.9994 3187463 PK04_093228 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L13 compound treatment 4.964 4.7857 1.4718 3.248 3.0216 1.261 4.132 3.9212 1.41 2.3919 0.998 3068543 PK04_093229 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(Cc5ccccc5)C3=O)[C@H](O2)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L14 compound treatment 3.28 3.1017 1.307 4.082 3.8556 1.3573 2.568 2.3572 1.1969 2.2293 0.9986 3187464 PK04_093230 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L15 mock treatment 0.406 0.22772 0.198 0.273 0.04663 0.0399 0.441 0.23019 0.203 0.2545 0.8889 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L16 mock treatment 0.0 -0.17828 -0.1551 -1.022 -1.2484 -1.0676 -1.007 -1.2178 -1.0737 -1.3258 -0.8711 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L17 compound treatment 1.549 1.3707 0.9453 2.437 2.2106 1.1281 2.026 1.8152 1.0779 1.8194 0.9973 3068545 PK04_093231 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L18 compound treatment 2.5 2.3217 1.1843 2.516 2.2896 1.1435 0.293 0.082193 0.0725 1.3858 0.841 3187465 PK04_093232 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L19 compound treatment 4.806 4.6277 1.46 4.165 3.9386 1.3654 3.592 3.3812 1.3511 2.4113 0.9994 3187466 PK04_093233 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(CC=C)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L20 compound treatment 2.15 1.9717 1.1117 4.179 3.9526 1.3667 1.363 1.1522 0.866 1.9309 0.9836 3068547 PK04_093234 NC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L21 compound treatment 4.904 4.7257 1.4674 7.176 6.9496 1.5575 5.45 5.2392 1.5164 2.6219 0.9997 3187467 PK04_093235 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4CN(CC=C)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L22 compound treatment 5.65 5.4717 1.5175 4.782 4.5556 1.4189 4.076 3.8652 1.4044 2.5061 0.9994 3068549 PK04_093236 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L23 mock treatment 0.033 -0.14528 -0.1264 0.116 -0.11037 -0.0944 0.121 -0.089807 -0.0792 -0.1732 -0.9812 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 L24 mock treatment -0.268 -0.44628 -0.3881 -0.836 -1.0624 -0.9086 -0.275 -0.48581 -0.4283 -0.9959 -0.9249 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M01 compound treatment 2.565 2.3867 1.1963 2.143 1.9166 1.0648 2.635 2.4242 1.2093 2.0037 0.9984 3187528 PK04_093237 COC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M02 compound treatment 7.169 6.9907 1.5946 2.058 1.8316 1.0445 -1.14 -1.3508 -1.191 0.836 0.372 3187529 PK04_093238 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M03 compound treatment 1.787 1.6087 1.019 1.375 1.1486 0.8333 1.227 1.0162 0.8083 1.5361 0.9944 3068551 PK04_093239 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M04 compound treatment -0.658 -0.83628 -0.7273 5.308 5.0816 1.4571 6.416 6.2052 1.573 1.3295 0.5872 3187530 PK04_093240 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M05 compound treatment 2.435 2.2567 1.1718 2.126 1.8996 1.0609 2.141 1.9302 1.1062 1.9277 0.9992 3068553 PK04_093241 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M06 compound treatment 2.737 2.5587 1.2264 2.965 2.7386 1.2202 3.0 2.7892 1.2706 2.1461 0.9998 3187531 PK04_093242 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M07 compound treatment 1.401 1.2227 0.8928 2.663 2.4366 1.1705 2.573 2.3622 1.1978 1.8828 0.9921 3187532 PK04_093243 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M08 compound treatment 3.364 3.1857 1.3179 3.96 3.7336 1.3451 4.163 3.9522 1.413 2.3533 0.9996 3068555 PK04_093244 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M09 mock treatment -1.14 -1.3183 -1.1465 -0.98 -1.2064 -1.0317 -1.25 -1.4608 -1.288 -2.0012 -0.9959 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M10 mock treatment 2.806 2.6277 1.2378 0.717 0.49063 0.4196 2.653 2.4422 1.2126 1.657 0.9294 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M11 compound treatment 1.512 1.3337 0.9327 2.157 1.9306 1.0681 1.778 1.5672 1.0095 1.738 0.9985 3187533 PK04_093245 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M12 compound treatment 3.237 3.0587 1.3013 2.381 2.1546 1.1168 3.168 2.9572 1.2955 2.1441 0.9976 3187534 PK04_093246 COCCCNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M13 mock treatment 0.284 0.10572 0.0919 0.086 -0.14037 -0.12 0.302 0.091193 0.0804 0.0302 0.1763 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M14 mock treatment -0.585 -0.76328 -0.6638 -0.509 -0.73537 -0.6289 0.037 -0.17381 -0.1532 -0.8348 -0.9004 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M15 compound treatment 2.388 2.2097 1.1625 1.463 1.2366 0.8666 0.817 0.60619 0.5345 1.4801 0.9578 3068558 PK04_093247 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M16 compound treatment -0.518 -0.69628 -0.6056 0.092 -0.13437 -0.1149 -0.42 -0.63081 -0.5562 -0.7371 -0.8878 3187535 PK04_093248 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M17 compound treatment 1.721 1.5427 0.9998 1.574 1.3476 0.9055 1.811 1.6002 1.0192 1.6884 0.9987 3068560 PK04_093249 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M18 compound treatment 1.0 0.82172 0.7147 0.627 0.40063 0.3426 0.805 0.59419 0.5239 0.9129 0.9609 3187536 PK04_093250 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M19 compound treatment 0.602 0.42372 0.3685 1.711 1.4846 0.9494 1.772 1.5612 1.0077 1.3427 0.9372 3187537 PK04_093251 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M20 compound treatment 3.215 3.0367 1.2984 3.18 2.9536 1.2517 3.566 3.3552 1.348 2.2505 0.9995 3068562 PK04_093252 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)N3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M21 compound treatment -0.223 -0.40128 -0.349 -0.393 -0.61937 -0.5297 -0.367 -0.57781 -0.5094 -0.8014 -0.9851 3068586 PK04_093253 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M22 compound treatment 1.656 1.4777 0.98 1.343 1.1166 0.8207 1.434 1.2232 0.8937 1.5556 0.9974 3187538 PK04_093254 NC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M23 compound treatment 3.648 3.4697 1.352 3.396 3.1696 1.2805 3.719 3.5082 1.366 2.3085 0.9996 3068589 PK04_093255 COC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 M24 compound treatment 1.862 1.6837 1.0399 1.517 1.2906 0.8859 1.535 1.3242 0.9307 1.6492 0.9977 3187539 PK04_093256 NC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N01 compound treatment 2.298 2.1197 1.1441 3.159 2.9326 1.2487 3.015 2.8042 1.2729 2.1164 0.999 3187540 PK04_093257 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3N(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N02 compound treatment 7.062 6.8837 1.59 5.973 5.7466 1.4982 3.51 3.2992 1.3411 2.5572 0.9976 3187541 PK04_093258 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N03 compound treatment 0.169 -0.0092825 -0.0081 3.257 3.0306 1.2622 2.947 2.7362 1.2623 1.4529 0.8139 3068594 PK04_093259 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(CC=C)C3=O)[C@@H](O2)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N04 compound treatment 9.446 9.2677 1.6732 11.647 11.421 1.6902 9.526 9.3152 1.6926 2.9191 1.0 3187542 PK04_093260 COCCCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N05 compound treatment 3.605 3.4267 1.3471 3.889 3.6626 1.3377 2.859 2.6482 1.2481 2.2706 0.9994 3068597 PK04_093261 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4CN(CC=C)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N06 compound treatment 2.627 2.4487 1.2075 2.277 2.0506 1.095 0.66 0.44919 0.396 1.558 0.9288 3187543 PK04_093262 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N07 compound treatment 2.655 2.4767 1.2124 5.381 5.1546 1.462 2.656 2.4452 1.2131 2.2445 0.9959 3187544 PK04_093263 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(CC=C)C3=O)[C@H](O2)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N08 compound treatment 4.571 4.3927 1.4413 4.021 3.7946 1.3513 3.868 3.6572 1.3826 2.4105 0.9996 3068600 PK04_093264 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N09 mock treatment 0.62 0.44172 0.3842 1.902 1.6756 1.0043 1.217 1.0062 0.8038 1.2657 0.9428 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N10 mock treatment -0.39 -0.56828 -0.4942 -0.193 -0.41937 -0.3587 1.271 1.0602 0.8276 -0.0146 -0.0142 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N11 compound treatment 2.268 2.0897 1.1377 1.796 1.5696 0.9747 1.321 1.1102 0.8488 1.7097 0.9929 3187545 PK04_093265 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N12 compound treatment 3.124 2.9457 1.2858 7.5 7.2736 1.571 4.35 4.1392 1.4307 2.4754 0.9967 3187546 PK04_093266 COCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N13 mock treatment 0.068 -0.11028 -0.0959 0.6 0.37363 0.3195 -0.15 -0.36081 -0.3181 -0.0546 -0.1183 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N14 mock treatment 0.113 -0.065282 -0.0568 -0.164 -0.39037 -0.3339 -0.168 -0.37881 -0.334 -0.4184 -0.8796 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N15 compound treatment 2.714 2.5357 1.2226 4.165 3.9386 1.3654 3.467 3.2562 1.3357 2.2653 0.9989 3068603 PK04_093267 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N16 compound treatment 2.063 1.8847 1.0913 3.59 3.3636 1.3043 3.925 3.7142 1.3888 2.1849 0.9951 3187547 PK04_093268 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N17 compound treatment 3.603 3.4247 1.3469 3.375 3.1486 1.2778 2.272 2.0612 1.1363 2.1714 0.9976 3068605 PK04_093269 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5N(CC=C)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N18 compound treatment 3.336 3.1577 1.3143 4.217 3.9906 1.3703 1.533 1.3222 0.93 2.0869 0.9871 3187548 PK04_093270 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N19 compound treatment 2.425 2.2467 1.1699 4.237 4.0106 1.3722 3.367 3.1562 1.3228 2.2314 0.9978 3068607 PK04_093271 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(CC=C)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N20 compound treatment 0.45 0.27172 0.2363 0.481 0.25463 0.2178 0.267 0.056193 0.0495 0.2908 0.8943 3186297 PK04_093272 NC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N21 compound treatment 4.608 4.4297 1.4443 10.702 10.476 1.6693 9.182 8.9712 1.6824 2.769 0.9977 3186298 PK04_093273 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(CC=C)C3=O)[C@@H](O2)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N22 compound treatment 2.091 1.9127 1.098 3.0 2.7736 1.2256 1.355 1.1442 0.8627 1.8396 0.9901 3068610 PK04_093274 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N23 compound treatment 3.637 3.4587 1.3508 3.66 3.4336 1.3124 3.607 3.3962 1.3529 2.3187 0.9999 3068635 PK04_093275 CC(=O)N1Cc2ccccc2C[C@]3(N=C(O[C@@H]3c4ccccc4)c5ccc(OCCCO)cc5)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 N24 compound treatment 1.952 1.7737 1.0637 7.178 6.9516 1.5576 3.329 3.1182 1.3178 2.2742 0.9884 3186299 PK04_093276 COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O01 compound treatment 2.286 2.1077 1.1415 1.677 1.4506 0.9389 2.607 2.3962 1.2042 1.8964 0.9947 3068638 PK04_093277 COC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O02 compound treatment 2.117 1.9387 1.1041 2.181 1.9546 1.0736 1.904 1.6932 1.0456 1.8609 0.9998 3186300 PK04_093278 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O03 compound treatment 1.625 1.4467 0.9702 2.971 2.7446 1.2211 2.096 1.8852 1.0954 1.8976 0.9957 3068640 PK04_093279 COC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O04 compound treatment -0.2 -0.37828 -0.329 1.789 1.5626 0.9727 0.358 0.14719 0.1298 0.4466 0.4315 3186301 PK04_093280 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O05 compound treatment 2.508 2.3297 1.1858 3.388 3.1616 1.2795 1.75 1.5392 1.0011 2.0013 0.995 3068642 PK04_093281 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O06 compound treatment 0.976 0.79772 0.6938 2.533 2.3066 1.1467 2.279 2.0682 1.1379 1.7196 0.9781 3186302 PK04_093282 COCCCNC(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O07 compound treatment -0.032 -0.21028 -0.1829 -0.244 -0.47037 -0.4023 0.333 0.12219 0.1077 -0.2756 -0.606 3186303 PK04_093283 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O08 compound treatment 1.723 1.5447 1.0004 2.991 2.7646 1.2242 2.949 2.7382 1.2626 2.0133 0.9951 3068645 PK04_093284 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O09 compound treatment 2.977 2.7987 1.2645 4.136 3.9096 1.3626 3.686 3.4752 1.3622 2.3032 0.9994 3186304 PK04_093285 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O10 compound treatment 1.319 1.1407 0.861 1.784 1.5576 0.9712 2.356 2.1452 1.1545 1.7244 0.9927 3186305 PK04_093286 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O11 mock treatment -0.826 -1.0043 -0.8734 -0.946 -1.1724 -1.0026 0.006 -0.20481 -0.1806 -1.1874 -0.8848 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O12 mock treatment -0.402 -0.58028 -0.5047 -0.262 -0.48837 -0.4177 -0.045 -0.25581 -0.2255 -0.6627 -0.9566 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O13 compound treatment -0.303 -0.48128 -0.4186 -0.747 -0.97337 -0.8324 -0.903 -1.1138 -0.982 -1.2893 -0.9524 3068648 PK04_093287 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O14 compound treatment 1.842 1.6637 1.0344 1.757 1.5306 0.9633 1.962 1.7512 1.0612 1.7661 0.9992 3186306 PK04_093288 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)NCCN4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O15 compound treatment 0.703 0.52472 0.4564 1.816 1.5896 0.9805 1.096 0.88519 0.7461 1.2603 0.9592 3068650 PK04_093289 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O16 compound treatment 1.259 1.0807 0.8364 2.073 1.8466 1.0482 0.551 0.34019 0.2999 1.2612 0.9178 3186307 PK04_093290 CN(C)C(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O17 compound treatment 3.877 3.6987 1.3769 3.561 3.3346 1.3008 3.673 3.4622 1.3607 2.3316 0.9997 3186308 PK04_093291 COC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O18 compound treatment 2.766 2.5877 1.2313 4.298 4.0716 1.3778 4.465 4.2542 1.4411 2.3384 0.9979 3068652 PK04_093292 COCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O19 compound treatment 0.497 0.31872 0.2772 2.733 2.5066 1.1827 2.059 1.8482 1.0862 1.47 0.9021 3186309 PK04_093293 COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O20 compound treatment 1.372 1.1937 0.8818 2.423 2.1966 1.1253 2.746 2.5352 1.2291 1.8684 0.991 3068654 PK04_093294 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)N4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O21 compound treatment 2.082 1.9037 1.0958 3.754 3.5276 1.3231 3.289 3.0782 1.3124 2.1542 0.9965 3186310 PK04_093295 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O22 compound treatment -0.709 -0.88728 -0.7717 -0.814 -1.0404 -0.8897 -0.552 -0.76281 -0.6726 -1.3475 -0.9936 3186311 PK04_093296 NC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O23 compound treatment 3.072 2.8937 1.2784 2.411 2.1846 1.1229 3.022 2.8112 1.2739 2.1219 0.9983 3068656 PK04_093297 COC(=O)[C@@H]1N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 O24 compound treatment 1.451 1.2727 0.9112 1.852 1.6256 0.9906 2.023 1.8122 1.0771 1.7199 0.9977 3186312 PK04_093298 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)NCc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P01 compound treatment 3.777 3.5987 1.3663 2.855 2.6286 1.2029 2.693 2.4822 1.2198 2.1876 0.9983 3186313 PK04_093299 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P02 compound treatment 3.445 3.2667 1.328 3.541 3.3146 1.2984 4.309 4.0982 1.4269 2.3402 0.9992 3186314 PK04_093300 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P03 compound treatment 2.114 1.9357 1.1034 2.597 2.3706 1.1586 2.548 2.3372 1.1931 1.9948 0.9995 3067960 PK04_093301 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5CN(CC=C)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P04 compound treatment 3.285 3.1067 1.3077 4.081 3.8546 1.3572 4.792 4.5812 1.4686 2.3865 0.9988 3186315 PK04_093302 CN(C)C(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P05 compound treatment 2.506 2.3277 1.1854 3.221 2.9946 1.2573 2.397 2.1862 1.163 2.0818 0.9994 3186316 PK04_093303 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4N(CC=C)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P06 compound treatment 2.157 1.9787 1.1133 1.477 1.2506 0.8716 1.363 1.1522 0.866 1.6459 0.9927 3067963 PK04_093304 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P07 compound treatment 3.019 2.8407 1.2707 3.096 2.8696 1.2397 3.494 3.2832 1.3391 2.2225 0.9995 3186317 PK04_093305 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(CC=C)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P08 compound treatment 3.965 3.7867 1.386 4.487 4.2606 1.3946 3.528 3.3172 1.3433 2.3809 0.9999 3186362 PK04_093306 COCCCNC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P09 compound treatment 5.534 5.3557 1.5104 5.417 5.1906 1.4643 4.626 4.4152 1.455 2.5575 0.9999 3067965 PK04_093307 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P10 compound treatment 3.425 3.2467 1.3256 3.519 3.2926 1.2958 3.418 3.2072 1.3294 2.281 0.9999 3186363 PK04_093308 COCCCNC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P11 mock treatment 0.339 0.16072 0.1398 0.475 0.24863 0.2126 0.401 0.19019 0.1677 0.3003 0.9853 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P12 mock treatment -0.514 -0.69228 -0.6021 -0.386 -0.61237 -0.5237 -0.92 -1.1308 -0.997 -1.2256 -0.9597 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P13 compound treatment 1.614 1.4357 0.9667 1.429 1.2026 0.854 1.259 1.0482 0.8224 1.526 0.9975 3186364 PK04_093309 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P14 compound treatment 3.32 3.1417 1.3123 4.825 4.5986 1.4222 5.211 5.0002 1.5 2.4448 0.9985 3067968 PK04_093310 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P15 compound treatment 3.839 3.6607 1.3729 1.591 1.3646 0.9112 4.069 3.8582 1.4037 2.1291 0.9836 3186365 PK04_093311 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(CC=C)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P16 compound treatment 1.856 1.6777 1.0383 2.052 1.8256 1.043 2.117 1.9062 1.1005 1.837 0.9996 3186366 PK04_093312 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P17 compound treatment 4.306 4.1277 1.4185 4.915 4.6886 1.4291 2.996 2.7852 1.2699 2.3772 0.9986 3067970 PK04_093313 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(CC=C)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P18 compound treatment 3.072 2.8937 1.2784 3.702 3.4756 1.3172 2.97 2.7592 1.2659 2.2295 0.9999 3186367 PK04_093314 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P19 compound treatment 8.215 8.0367 1.6347 8.444 8.2176 1.6058 6.639 6.4282 1.5843 2.7856 0.9999 3067972 PK04_093315 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(CC=C)C3=O)[C@H](O2)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P20 compound treatment 3.952 3.7737 1.3846 5.042 4.8156 1.4385 3.705 3.4942 1.3644 2.4177 0.9997 3186368 PK04_093316 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P21 compound treatment 4.099 3.9207 1.3992 4.869 4.6426 1.4256 4.436 4.2252 1.4385 2.4614 0.9999 3067974 PK04_093317 CC(=O)N1Cc2ccccc2C[C@@]3(N=C(O[C@H]3c4ccccc4)c5ccc(OCCCO)cc5)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P22 compound treatment 1.064 0.88572 0.7474 1.141 0.91463 0.7328 0.763 0.55219 0.4869 1.1356 0.9838 3186369 PK04_093318 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P23 compound treatment 2.178 1.9997 1.118 2.523 2.2966 1.1448 2.603 2.3922 1.2034 2.0012 0.9995 3067976 PK04_093319 CC(=O)N1Cc2ccccc2C[C@@]3(COC(=N3)c4ccc(OCCCO)cc4)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2093 P24 compound treatment 5.543 5.3647 1.5109 5.655 5.4286 1.4794 5.941 5.7302 1.5468 2.6195 0.9998 3186370 PK04_093320 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A01 compound treatment 0.931 0.75272 0.6546 1.584 1.3576 0.9088 1.301 1.0902 0.8404 1.3879 0.9911 3189007 PK04_101001 CC(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A02 compound treatment -0.505 -0.68328 -0.5943 -0.539 -0.76537 -0.6546 -0.417 -0.62781 -0.5535 -1.0406 -0.9976 3069619 PK04_101002 OCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A03 compound treatment -1.075 -1.2533 -1.09 -1.041 -1.2674 -1.0839 -1.096 -1.3068 -1.1522 -1.9203 -0.9996 3189008 PK04_101003 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A04 compound treatment -0.987 -1.1653 -1.0135 -0.851 -1.0774 -0.9214 -1.161 -1.3718 -1.2095 -1.8154 -0.9935 3189009 PK04_101004 CC(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A05 compound treatment 0.449 0.27072 0.2354 0.49 0.26363 0.2255 0.698 0.48719 0.4295 0.5141 0.9534 3069620 PK04_101005 OCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A06 compound treatment -1.701 -1.8793 -1.6344 -1.406 -1.6324 -1.396 -0.617 -0.82781 -0.7299 -2.171 -0.9564 3189010 PK04_101006 CCCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A07 compound treatment -1.211 -1.3893 -1.2083 -1.103 -1.3294 -1.1369 -1.119 -1.3298 -1.1725 -2.0309 -0.9997 3189011 PK04_101007 OCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A08 compound treatment -1.356 -1.5343 -1.3344 -1.308 -1.5344 -1.3122 -1.532 -1.7428 -1.5366 -2.4152 -0.9974 3069621 PK04_101008 OCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCCOC(=O)C6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A09 compound treatment -0.605 -0.78328 -0.6812 -0.451 -0.67737 -0.5793 -0.281 -0.49181 -0.4336 -0.9781 -0.9842 3189120 PK04_101009 CCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A10 compound treatment -0.956 -1.1343 -0.9865 -0.713 -0.93937 -0.8034 -0.713 -0.92381 -0.8145 -1.5036 -0.9954 3069622 PK04_101010 CCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A11 compound treatment -1.294 -1.4723 -1.2805 -1.388 -1.6144 -1.3806 -1.459 -1.6698 -1.4722 -2.3864 -0.9984 3189121 PK04_101011 CC(C)(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A12 compound treatment -1.007 -1.1853 -1.0309 -1.061 -1.2874 -1.101 -1.089 -1.2998 -1.146 -1.8925 -0.9991 3069678 PK04_101012 CC(C)(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A13 mock treatment -0.344 -0.52228 -0.4542 -0.42 -0.64637 -0.5528 -0.365 -0.57581 -0.5077 -0.8745 -0.9968 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A14 mock treatment -1.312 -1.4903 -1.2961 -1.236 -1.4624 -1.2507 -1.264 -1.4748 -1.3003 -2.2211 -0.9998 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A15 compound treatment -0.253 -0.43128 -0.3751 -0.165 -0.39137 -0.3347 -0.311 -0.52181 -0.4601 -0.6754 -0.9911 3189122 PK04_101013 OCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A16 compound treatment -0.377 -0.55528 -0.4829 -0.513 -0.73937 -0.6323 -0.598 -0.80881 -0.7131 -1.0556 -0.988 3069679 PK04_101014 OCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A17 compound treatment -0.733 -0.91128 -0.7926 -0.798 -1.0244 -0.8761 -0.646 -0.85681 -0.7554 -1.3995 -0.9981 3189123 PK04_101015 OCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A18 compound treatment -0.732 -0.91028 -0.7917 -1.385 -1.6114 -1.3781 -0.254 -0.46481 -0.4098 -1.4893 -0.9074 3189124 PK04_101016 OCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A19 compound treatment -1.475 -1.6533 -1.4379 -1.083 -1.3094 -1.1198 -1.226 -1.4368 -1.2668 -2.2081 -0.9948 3069680 PK04_101017 OCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A20 compound treatment -1.505 -1.6833 -1.464 -1.44 -1.6664 -1.4251 -1.642 -1.8528 -1.6336 -2.6112 -0.9982 3189125 PK04_101018 OCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A21 compound treatment -1.165 -1.3433 -1.1683 -1.185 -1.4114 -1.207 -1.435 -1.6458 -1.4511 -2.2092 -0.9952 3069681 PK04_101019 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C(=O)N(CCCO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A22 compound treatment -0.182 -0.36028 -0.3133 -0.222 -0.44837 -0.3835 -0.421 -0.63181 -0.5571 -0.7239 -0.9713 3189126 PK04_101020 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCCOC(=O)C5[C@H]4C(=O)N(CCCO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A23 compound treatment -1.685 -1.8633 -1.6205 -1.564 -1.7904 -1.5312 -1.343 -1.5538 -1.37 -2.6106 -0.9976 3189127 PK04_101021 OCCCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 A24 compound treatment -1.544 -1.7223 -1.4979 -1.352 -1.5784 -1.3499 -1.388 -1.5988 -1.4096 -2.458 -0.9991 3069682 PK04_101022 OCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B01 compound treatment 0.621 0.44272 0.385 0.426 0.19963 0.1707 0.547 0.33619 0.2964 0.492 0.9553 3189128 PK04_101023 CCCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B02 compound treatment -0.422 -0.60028 -0.5221 -0.799 -1.0254 -0.8769 -0.87 -1.0808 -0.9529 -1.3579 -0.9725 3189129 PK04_101024 CCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4c(Cl)cccc4CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B03 compound treatment 1.025 0.84672 0.7277 0.164 -0.06237 -0.0533 0.53 0.31919 0.2814 0.5518 0.7056 3069683 PK04_101025 OCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B04 compound treatment -1.381 -1.5593 -1.3561 -1.468 -1.6944 -1.4491 -1.354 -1.5648 -1.3797 -2.4161 -0.9996 3189130 PK04_101026 CC(C)(C)N(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4c(Cl)cccc4CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B05 compound treatment 1.892 1.7137 1.048 1.846 1.6196 0.9889 1.675 1.4642 0.9777 1.7405 0.9995 3069684 PK04_101027 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B06 compound treatment -1.978 -2.1563 -1.8753 -2.098 -2.3244 -1.9879 -1.273 -1.4838 -1.3082 -2.9857 -0.9854 3189131 PK04_101028 COc1ccc(cc1)N(CC=C)C(=O)C2N(C(=O)C3C(C4OC23C=C4)C(=O)O)c5c(Cl)cccc5CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B07 compound treatment 1.155 0.97672 0.7908 1.222 0.99563 0.7698 1.533 1.3222 0.93 1.4379 0.9964 3189132 PK04_101029 CC(C)(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B08 compound treatment -2.094 -2.2723 -1.9762 -1.899 -2.1254 -1.8177 -1.83 -2.0408 -1.7993 -3.2293 -0.9991 3069685 PK04_101030 OCc1cccc(Cl)c1N2C(C(=O)N(CC=C)Cc3ccccc3)C4(OC5C=C4)C(C5C(=O)O)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B09 compound treatment -1.605 -1.7833 -1.5509 -1.68 -1.9064 -1.6304 -1.659 -1.8698 -1.6486 -2.7885 -0.9997 3189133 PK04_101031 OCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B10 compound treatment -0.974 -1.1523 -1.0022 -0.704 -0.93037 -0.7957 -1.056 -1.2668 -1.1169 -1.6828 -0.9908 3189129 PK04_101032 CCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4c(Cl)cccc4CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B11 compound treatment -0.565 -0.74328 -0.6464 -0.396 -0.62237 -0.5323 -0.705 -0.91581 -0.8075 -1.1467 -0.9858 3189134 PK04_101033 OCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B12 compound treatment -1.133 -1.3113 -1.1404 -1.199 -1.4254 -1.219 -1.212 -1.4228 -1.2545 -2.0865 -0.9992 3069686 PK04_101034 CCCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4c(Cl)cccc4CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B13 mock treatment -1.44 -1.6183 -1.4074 -1.546 -1.7724 -1.5158 -1.664 -1.8748 -1.653 -2.6421 -0.9978 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B14 mock treatment -1.542 -1.7203 -1.4961 -1.612 -1.8384 -1.5722 -0.386 -0.59681 -0.5262 -2.0753 -0.9293 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B15 compound treatment 0.283 0.10472 0.0911 0.596 0.36963 0.3161 0.573 0.36219 0.3193 0.4195 0.9149 3189135 PK04_101035 C[C@]12C3[C@H](OC24C=CCN(C(=O)[C@H]4N(CCO)C1=O)c5ccc(Cl)cc5)/C=C\CCCOC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B16 compound treatment -1.477 -1.6553 -1.4396 -1.155 -1.3814 -1.1814 -1.39 -1.6008 -1.4114 -2.3281 -0.9963 3069686 PK04_101036 CCCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4c(Cl)cccc4CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B17 compound treatment 0.326 0.14772 0.1285 0.574 0.34763 0.2973 0.686 0.47519 0.419 0.4877 0.921 3189136 PK04_101037 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(CCO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B18 compound treatment -0.366 -0.54428 -0.4734 -0.235 -0.46137 -0.3946 -0.312 -0.52281 -0.4609 -0.7672 -0.997 3069687 PK04_101038 COc1ccc(cc1)N(CC=C)C(=O)C2N(C(=O)C3C(C4OC23C=C4)C(=O)O)c5ccc(CCO)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B19 compound treatment 0.775 0.59672 0.519 0.385 0.15863 0.1357 0.573 0.36219 0.3193 0.5623 0.9008 3189137 PK04_101039 CC1CC/C=C\[C@H]2OC34C=CCN(Cc5ccccc5)C(=O)[C@H]4N(CCO)C(=O)[C@@H]3C2C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B20 compound treatment -1.267 -1.4453 -1.257 -1.413 -1.6394 -1.402 -1.5 -1.7108 -1.5084 -2.406 -0.9973 3069688 PK04_101040 OCCc1ccc(cc1)N2C(C(=O)N(CC=C)Cc3ccccc3)C4(OC5C=C4)C(C5C(=O)O)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B21 compound treatment -0.958 -1.1363 -0.9882 -1.019 -1.2454 -1.0651 -1.281 -1.4918 -1.3153 -1.9449 -0.9924 3189138 PK04_101041 CC(C)N1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B22 compound treatment -0.351 -0.52928 -0.4603 -0.764 -0.99037 -0.847 -0.694 -0.90481 -0.7978 -1.2154 -0.9713 3189139 PK04_101042 CCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4ccc(CCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B23 compound treatment 0.236 0.057718 0.0502 1.071 0.84463 0.6986 0.38 0.16919 0.1492 0.5184 0.724 3069689 PK04_101043 CCCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 B24 compound treatment -0.606 -0.78428 -0.6821 -0.602 -0.82837 -0.7084 -0.571 -0.78181 -0.6893 -1.2008 -0.9999 3189140 PK04_101044 CC(C)(C)N(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4ccc(CCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C01 compound treatment 1.41 1.2317 0.8962 3.164 2.9376 1.2494 2.192 1.9812 1.1182 1.8844 0.9911 3189247 PK04_101045 CC(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C02 compound treatment 0.242 0.063718 0.0554 -0.244 -0.47037 -0.4023 0.748 0.53719 0.4736 0.0732 0.1173 3069724 PK04_101046 CC(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C03 compound treatment 1.044 0.86572 0.7374 1.143 0.91663 0.7337 1.745 1.5342 0.9995 1.4264 0.9888 3189248 PK04_101047 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C04 compound treatment 0.47 0.29172 0.2537 -1.082 -1.3084 -1.1189 0.7 0.48919 0.4313 -0.2505 -0.2044 3189249 PK04_101048 OCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCCOC(=O)C6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C05 compound treatment -0.716 -0.89428 -0.7778 -0.884 -1.1104 -0.9496 -0.974 -1.1848 -1.0446 -1.6004 -0.9929 3069725 PK04_101049 OCCCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C06 compound treatment -0.12 -0.29828 -0.2594 0.078 -0.14837 -0.1269 0.338 0.12719 0.1121 -0.1583 -0.5109 3189250 PK04_101050 CCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C07 compound treatment -0.824 -1.0023 -0.8717 -0.508 -0.73437 -0.628 -0.54 -0.75081 -0.662 -1.2481 -0.989 3069726 PK04_101051 CCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C08 compound treatment -0.92 -1.0983 -0.9552 -1.647 -1.8734 -1.6021 -1.722 -1.9328 -1.7041 -2.4604 -0.9738 3189251 PK04_101052 CC(C)(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C09 compound treatment -0.705 -0.88328 -0.7682 -0.623 -0.84937 -0.7264 -0.897 -1.1078 -0.9767 -1.4268 -0.9913 3189252 PK04_101053 CC(C)(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C10 compound treatment -0.664 -0.84228 -0.7325 -1.251 -1.4774 -1.2635 -1.147 -1.3578 -1.1972 -1.8436 -0.9762 3069727 PK04_101054 OCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C11 mock treatment -1.827 -2.0053 -1.744 -1.935 -2.1614 -1.8485 -2.418 -2.6288 -2.3178 -3.4123 -0.9921 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C12 mock treatment -2.808 -2.9863 -2.5972 -1.713 -1.9394 -1.6586 -2.87 -3.0808 -2.7163 -4.0253 -0.9799 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C13 compound treatment 0.19 0.011718 0.0102 0.469 0.24263 0.2075 0.233 0.022193 0.0196 0.137 0.6564 3189253 PK04_101055 OCCCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C14 compound treatment -0.075 -0.25328 -0.2203 0.67 0.44363 0.3794 0.354 0.14319 0.1263 0.1648 0.3609 3069728 PK04_101056 OCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C15 mock treatment -1.295 -1.4733 -1.2813 -0.661 -0.88737 -0.7589 -0.88 -1.0908 -0.9617 -1.7332 -0.9777 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C16 mock treatment -0.719 -0.89728 -0.7804 -1.0 -1.2264 -1.0488 -1.179 -1.3898 -1.2254 -1.7636 -0.9842 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C17 compound treatment -0.524 -0.70228 -0.6108 -0.531 -0.75737 -0.6477 -0.879 -1.0898 -0.9609 -1.2814 -0.9782 3189254 PK04_101057 OCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C18 compound treatment -0.148 -0.32628 -0.2838 -0.144 -0.37037 -0.3167 0.1 -0.11081 -0.0977 -0.4031 -0.9238 3189255 PK04_101058 OCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C19 compound treatment -0.495 -0.67328 -0.5856 -0.653 -0.87937 -0.7521 -0.845 -1.0558 -0.9309 -1.3097 -0.9831 3069729 PK04_101059 OCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C20 compound treatment -0.888 -1.0663 -0.9274 -1.824 -2.0504 -1.7535 -1.979 -2.1898 -1.9307 -2.6625 -0.9618 3189256 PK04_101060 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCCOC(=O)C5[C@H]4C(=O)N(CCO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C21 compound treatment -0.367 -0.54528 -0.4742 -0.404 -0.63037 -0.5391 -0.8 -1.0108 -0.8912 -1.0996 -0.9608 3189257 PK04_101061 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C(=O)N(CCCCCO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C22 compound treatment -0.355 -0.53328 -0.4638 -0.489 -0.71537 -0.6118 -0.225 -0.43581 -0.3842 -0.8428 -0.9817 3069730 PK04_101062 CC(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C23 compound treatment -1.969 -2.1473 -1.8675 -1.883 -2.1094 -1.804 -2.218 -2.4288 -2.1414 -3.3561 -0.9972 3189258 PK04_101063 CC(C)C(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 C24 compound treatment -1.864 -2.0423 -1.7762 -0.677 -0.90337 -0.7726 -1.836 -2.0468 -1.8046 -2.5134 -0.9494 3069731 PK04_101064 CC(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D01 compound treatment 0.615 0.43672 0.3798 0.635 0.40863 0.3495 0.168 -0.042807 -0.0377 0.3993 0.7715 3189259 PK04_101065 CC1CC/C=C\[C@H]2OC34C=CCN(Cn5nnc6ccccc56)C(=O)[C@H]4N(CCO)C(=O)[C@@H]3C2C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D02 compound treatment -1.381 -1.5593 -1.3561 -1.308 -1.5344 -1.3122 -1.074 -1.2848 -1.1328 -2.1946 -0.9971 3069687 PK04_101066 COc1ccc(cc1)N(CC=C)C(=O)C2N(C(=O)C3C(C4OC23C=C4)C(=O)O)c5ccc(CCO)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D03 compound treatment 2.833 2.6547 1.2422 2.15 1.9236 1.0665 2.5 2.2892 1.1838 2.0163 0.998 3189260 PK04_101067 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D04 compound treatment -0.864 -1.0423 -0.9065 -1.023 -1.2494 -1.0685 0.618 0.40719 0.359 -0.933 -0.645 3069688 PK04_101068 OCCc1ccc(cc1)N2C(C(=O)N(CC=C)Cc3ccccc3)C4(OC5C=C4)C(C5C(=O)O)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D05 compound treatment 0.06 -0.11828 -0.1029 0.044 -0.18237 -0.156 -0.193 -0.40381 -0.356 -0.355 -0.8829 3069732 PK04_101069 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCO)C(=O)[C@@H]3C2C(=O)O1)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D06 compound treatment -0.132 -0.31028 -0.2699 -0.216 -0.44237 -0.3783 -0.494 -0.70481 -0.6214 -0.733 -0.9446 3189139 PK04_101070 CCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4ccc(CCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D07 compound treatment -0.55 -0.72828 -0.6334 -0.222 -0.44837 -0.3835 -1.447 -1.6578 -1.4617 -1.431 -0.8733 3189261 PK04_101071 CC1CC/C=C\[C@H]2OC34C=CCN(CCN5CCOCC5)C(=O)[C@H]4N(CCO)C(=O)[C@@H]3C2C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D08 compound treatment -1.229 -1.4073 -1.2239 -1.355 -1.5814 -1.3524 -1.395 -1.6058 -1.4158 -2.3049 -0.9982 3069733 PK04_101072 CCCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4ccc(CCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D09 compound treatment -1.729 -1.9073 -1.6588 -1.368 -1.5944 -1.3635 -1.677 -1.8878 -1.6644 -2.7059 -0.996 3189262 PK04_101073 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCO)C(=O)[C@@H]3C2C(=O)O1)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D10 compound treatment -1.564 -1.7423 -1.5153 -1.17 -1.3964 -1.1942 -1.411 -1.6218 -1.4299 -2.3899 -0.9952 3069733 PK04_101074 CCCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4ccc(CCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D11 mock treatment -0.441 -0.61928 -0.5386 -1.124 -1.3504 -1.1549 -0.225 -0.43581 -0.3842 -1.1996 -0.9013 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D12 mock treatment -2.425 -2.6033 -2.2641 -1.491 -1.7174 -1.4687 -2.703 -2.9138 -2.5691 -3.6384 -0.9765 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D13 compound treatment 1.562 1.3837 0.9497 1.422 1.1956 0.8514 1.172 0.96119 0.783 1.4919 0.9969 3189263 PK04_101075 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCO)C(=O)[C@]3(C)C2C(=O)O1)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D14 compound treatment -1.311 -1.4893 -1.2952 -0.976 -1.2024 -1.0283 -0.485 -0.69581 -0.6135 -1.6957 -0.9613 3069734 PK04_101076 CC(C)(C)N(CC=C)C(=O)C1N(CCOCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D15 mock treatment 2.478 2.2997 1.1801 -0.363 -0.58937 -0.504 -0.334 -0.54481 -0.4803 0.113 0.0825 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D16 mock treatment -0.139 -0.31728 -0.2759 -0.368 -0.59437 -0.5083 0.694 0.48319 0.426 -0.2068 -0.2879 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D17 compound treatment 0.743 0.56472 0.4911 0.494 0.26763 0.2289 0.167 -0.043807 -0.0386 0.3934 0.7242 3189264 PK04_101077 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C(=O)N(CCO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D18 compound treatment -1.527 -1.7053 -1.4831 -1.247 -1.4734 -1.2601 -1.733 -1.9438 -1.7138 -2.5732 -0.9923 3069734 PK04_101078 CC(C)(C)N(CC=C)C(=O)C1N(CCOCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D19 compound treatment -1.406 -1.5843 -1.3779 -0.493 -0.71937 -0.6152 -1.275 -1.4858 -1.31 -1.907 -0.9543 3069735 PK04_101079 CC1CC/C=C\[C@H]2OC34C=CCN(Cc5ccccc5)C(=O)[C@H]4N(CCCO)C(=O)[C@@H]3C2C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D20 compound treatment -0.782 -0.96028 -0.8352 -1.355 -1.5814 -1.3524 -1.333 -1.5438 -1.3611 -2.0489 -0.9791 3189265 PK04_101080 COc1ccc(cc1)N(CC=C)C(=O)C2N(CCOCCO)C(=O)C3C(C4OC23C=C4)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D21 compound treatment -1.794 -1.9723 -1.7153 -1.318 -1.5444 -1.3208 -1.649 -1.8598 -1.6398 -2.6996 -0.994 3189266 PK04_101081 CC(C)N1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D22 compound treatment -0.87 -1.0483 -0.9117 -1.259 -1.4854 -1.2703 -0.943 -1.1538 -1.0173 -1.8471 -0.9902 3189265 PK04_101082 COc1ccc(cc1)N(CC=C)C(=O)C2N(CCOCCO)C(=O)C3C(C4OC23C=C4)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D23 compound treatment -0.581 -0.75928 -0.6604 -0.841 -1.0674 -0.9128 -0.753 -0.96381 -0.8498 -1.3989 -0.9913 3069736 PK04_101083 CCCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 D24 compound treatment -1.906 -2.0843 -1.8127 -0.614 -0.84037 -0.7187 -2.091 -2.3018 -2.0295 -2.6332 -0.9356 3189267 PK04_101084 OCCOCCN1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)O)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E01 mock treatment -0.585 -0.76328 -0.6638 -0.919 -1.1454 -0.9795 -0.845 -1.0558 -0.9309 -1.4863 -0.9872 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E02 mock treatment -1.256 -1.4343 -1.2474 -1.261 -1.4874 -1.272 -1.694 -1.9048 -1.6794 -2.4242 -0.9901 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E03 compound treatment -0.414 -0.59228 -0.5151 0.02 -0.20637 -0.1765 -0.584 -0.79481 -0.7008 -0.8039 -0.9058 3189373 PK04_101085 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E04 compound treatment -0.174 -0.35228 -0.3064 -0.008 -0.23437 -0.2004 -0.202 -0.41281 -0.364 -0.5027 -0.9738 3189374 PK04_101086 CCCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E05 compound treatment -0.526 -0.70428 -0.6125 -0.883 -1.1094 -0.9488 -0.486 -0.69681 -0.6144 -1.2561 -0.9771 3069761 PK04_101087 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(C(CO)C(C)C)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E06 compound treatment -0.75 -0.92828 -0.8073 -0.768 -0.99437 -0.8504 -0.203 -0.41381 -0.3648 -1.1677 -0.9509 3189375 PK04_101088 CC(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCCOC(=O)C6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E07 compound treatment -1.752 -1.9303 -1.6788 -1.4 -1.6264 -1.3909 -1.47 -1.6808 -1.4819 -2.6279 -0.9969 3189376 PK04_101089 CC(C)C(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E08 compound treatment -0.935 -1.1133 -0.9682 -0.881 -1.1074 -0.947 -1.347 -1.5578 -1.3735 -1.8988 -0.9844 3069762 PK04_101090 CCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E09 mock treatment -2.434 -2.6123 -2.2719 -2.343 -2.5694 -2.1974 -2.37 -2.5808 -2.2755 -3.8941 -0.9999 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E10 mock treatment -1.658 -1.8363 -1.597 -1.731 -1.9574 -1.674 -1.596 -1.8068 -1.593 -2.8083 -0.9997 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E11 compound treatment -2.262 -2.4403 -2.1223 -1.904 -2.1304 -1.8219 -1.73 -1.9408 -1.7112 -3.2652 -0.9958 3189377 PK04_101091 CCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(C(CO)C(C)C)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E12 compound treatment -0.31 -0.48828 -0.4247 -0.515 -0.74137 -0.634 -0.425 -0.63581 -0.5606 -0.9349 -0.9873 3069763 PK04_101092 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E13 compound treatment 0.539 0.36072 0.3137 0.25 0.02363 0.0202 0.784 0.57319 0.5054 0.4846 0.8142 3189378 PK04_101093 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E14 compound treatment -0.322 -0.50028 -0.4351 -0.233 -0.45937 -0.3929 -0.595 -0.80581 -0.7105 -0.8882 -0.9643 3189379 PK04_101094 CC(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E15 compound treatment -0.239 -0.41728 -0.3629 -0.258 -0.48437 -0.4142 -0.089 -0.29981 -0.2643 -0.6013 -0.9843 3069764 PK04_101095 CC(C)C(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E16 compound treatment 0.417 0.23872 0.2076 0.343 0.11663 0.0997 -0.039 -0.24981 -0.2203 0.0503 0.1578 3189380 PK04_101096 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E17 mock treatment -1.886 -2.0643 -1.7953 -1.963 -2.1894 -1.8724 -1.928 -2.1388 -1.8857 -3.2063 -0.9998 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E18 mock treatment -1.892 -2.0703 -1.8005 -1.657 -1.8834 -1.6107 -1.608 -1.8188 -1.6036 -2.8953 -0.9985 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E19 compound treatment -1.646 -1.8243 -1.5866 -1.278 -1.5044 -1.2866 -1.378 -1.5888 -1.4008 -2.4676 -0.9963 3069765 PK04_101097 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E20 compound treatment -1.531 -1.7093 -1.4866 -1.488 -1.7144 -1.4662 -1.646 -1.8568 -1.6371 -2.65 -0.9988 3189381 PK04_101098 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E21 compound treatment -1.889 -2.0673 -1.7979 -1.974 -2.2004 -1.8818 -1.569 -1.7798 -1.5692 -3.0305 -0.9972 3189382 PK04_101099 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E22 compound treatment 1.076 0.89772 0.7533 1.308 1.0816 0.8065 1.208 0.99719 0.7997 1.3622 0.9995 3069730 PK04_101100 CC(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E23 compound treatment -2.536 -2.7143 -2.3606 -1.947 -2.1734 -1.8587 -2.021 -2.2318 -1.9677 -3.5721 -0.9946 3069766 PK04_101101 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C(=O)N(C(CO)C(C)C)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 E24 compound treatment -0.302 -0.48028 -0.4177 -0.295 -0.52137 -0.4459 -0.287 -0.49781 -0.4389 -0.752 -0.9996 3069731 PK04_101102 CC(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F01 mock treatment -1.538 -1.7163 -1.4927 -1.524 -1.7504 -1.497 -1.546 -1.7568 -1.5489 -2.6203 -0.9999 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F02 mock treatment 0.832 0.65372 0.5685 -0.268 -0.49437 -0.4228 0.138 -0.072807 -0.0642 0.0471 0.0662 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F03 compound treatment 0.325 0.14672 0.1276 0.674 0.44763 0.3828 0.6 0.38919 0.3431 0.4928 0.9304 3189383 PK04_101103 CC1CC/C=C\[C@H]2OC34C=CCN(Cn5nnc6ccccc56)C(=O)[C@H]4N(CCCO)C(=O)[C@@H]3C2C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F04 compound treatment -0.101 -0.27928 -0.2429 -0.5 -0.72637 -0.6212 -0.325 -0.53581 -0.4724 -0.7716 -0.9441 3189267 PK04_101104 OCCOCCN1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)O)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F05 compound treatment -0.015 -0.19328 -0.1681 -0.032 -0.25837 -0.221 0.176 -0.034807 -0.0307 -0.2423 -0.8676 3189384 PK04_101105 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F06 compound treatment -1.139 -1.3173 -1.1457 -0.873 -1.0994 -0.9402 -1.195 -1.4058 -1.2395 -1.9199 -0.9937 3069767 PK04_101106 CCCCN(CC=C)C(=O)C1N(CCOCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F07 compound treatment -0.177 -0.35528 -0.309 -0.225 -0.45137 -0.386 0.184 -0.026807 -0.0236 -0.4149 -0.8382 3189385 PK04_101107 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCO)C(=O)[C@@H]3C2C(=O)O1)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F08 compound treatment -2.433 -2.6113 -2.2711 -3.26 -3.4864 -2.9816 -2.639 -2.8498 -2.5126 -4.4833 -0.9936 3069767 PK04_101108 CCCCN(CC=C)C(=O)C1N(CCOCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F09 mock treatment -2.084 -2.2623 -1.9675 -1.644 -1.8704 -1.5996 -1.616 -1.8268 -1.6107 -2.9894 -0.9951 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F10 mock treatment -1.225 -1.4033 -1.2205 -1.38 -1.6064 -1.3738 -1.791 -2.0018 -1.765 -2.5168 -0.9878 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F11 compound treatment -0.007 -0.18528 -0.1611 -0.033 -0.25937 -0.2218 -0.673 -0.88381 -0.7792 -0.671 -0.8123 3069768 PK04_101109 CC1CC/C=C\[C@H]2OC34C=CCN(CCN5CCOCC5)C(=O)[C@H]4N(CCCO)C(=O)[C@@H]3C2C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F12 compound treatment -0.901 -1.0793 -0.9387 -0.771 -0.99737 -0.853 -0.784 -0.99481 -0.8771 -1.5408 -0.9992 3189386 PK04_101110 CCCCCN(CC=C)C(=O)C1N(CCOCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F13 compound treatment -1.103 -1.2813 -1.1143 -1.28 -1.5064 -1.2883 -1.213 -1.4238 -1.2553 -2.1119 -0.9981 3189387 PK04_101111 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCO)C(=O)[C@@H]3C2C(=O)O1)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F14 compound treatment -0.071 -0.24928 -0.2168 0.015 -0.21137 -0.1808 -0.188 -0.39881 -0.3516 -0.4325 -0.9593 3189386 PK04_101112 CCCCCN(CC=C)C(=O)C1N(CCOCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F15 compound treatment 0.116 -0.062282 -0.0542 0.342 0.11563 0.0989 0.167 -0.043807 -0.0386 0.0035 0.0295 3069769 PK04_101113 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCO)C(=O)[C@]3(C)C2C(=O)O1)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F16 compound treatment -1.058 -1.2363 -1.0752 -0.904 -1.1304 -0.9667 -0.878 -1.0888 -0.96 -1.7332 -0.9986 3189388 PK04_101114 CC(C)(C)N(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)C(C)(C)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F17 mock treatment -2.056 -2.2343 -1.9432 -0.313 -0.53937 -0.4613 -0.201 -0.41181 -0.3631 -1.5978 -0.7871 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F18 mock treatment -1.324 -1.5023 -1.3066 -1.189 -1.4154 -1.2105 -1.699 -1.9098 -1.6838 -2.4254 -0.9895 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F19 compound treatment 0.028 -0.15028 -0.1307 -0.43 -0.65637 -0.5613 0.104 -0.10681 -0.0942 -0.4539 -0.7773 3189389 PK04_101115 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C(=O)N(CCCO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F20 compound treatment -1.66 -1.8383 -1.5988 -1.893 -2.1194 -1.8125 -1.577 -1.7878 -1.5763 -2.8796 -0.998 3189388 PK04_101116 CC(C)(C)N(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)C(C)(C)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F21 compound treatment -0.213 -0.39128 -0.3403 0.137 -0.08937 -0.0764 -0.123 -0.33381 -0.2943 -0.4105 -0.8996 3069770 PK04_101117 OCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F22 compound treatment -0.699 -0.87728 -0.763 -0.651 -0.87737 -0.7503 -0.811 -1.0218 -0.9009 -1.3939 -0.9964 3189390 PK04_101118 COc1ccc(cc1)N(CC=C)C(=O)C2N(C(=O)C3C(C4OC23C=C4)C(=O)O)C(C)(C)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F23 compound treatment 0.304 0.12572 0.1093 0.105 -0.12137 -0.1038 0.199 -0.011807 -0.0104 -0.0028 -0.0186 3189391 PK04_101119 CC(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 F24 compound treatment 0.254 0.075718 0.0659 -0.102 -0.32837 -0.2808 -0.46 -0.67081 -0.5914 -0.4656 -0.7075 3189390 PK04_101120 COc1ccc(cc1)N(CC=C)C(=O)C2N(C(=O)C3C(C4OC23C=C4)C(=O)O)C(C)(C)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G01 compound treatment -1.345 -1.5233 -1.3248 -1.246 -1.4724 -1.2592 -1.807 -2.0178 -1.7791 -2.519 -0.9876 3189392 PK04_101121 CC(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G02 compound treatment 0.879 0.70072 0.6094 1.15 0.92363 0.737 1.89 1.6792 1.0417 1.3788 0.975 3189374 PK04_101122 CCCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G03 mock treatment -0.91 -1.0883 -0.9465 -0.407 -0.63337 -0.5417 -0.703 -0.91381 -0.8057 -1.3244 -0.9768 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G04 mock treatment 0.23 0.051718 0.045 -1.185 -1.4114 -1.207 0.708 0.49719 0.4384 -0.4178 -0.3252 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G05 compound treatment -0.823 -1.0013 -0.8708 -0.713 -0.93937 -0.8034 -0.869 -1.0798 -0.952 -1.5163 -0.9976 3069794 PK04_101123 CC(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G06 compound treatment 0.006 -0.17228 -0.1498 1.231 1.0046 0.7738 1.132 0.92119 0.7639 0.8013 0.73 3189375 PK04_101124 CC(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCCOC(=O)C6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G07 compound treatment -1.125 -1.3033 -1.1335 -0.792 -1.0184 -0.8709 -1.267 -1.4778 -1.303 -1.9095 -0.9873 3189393 PK04_101125 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G08 compound treatment -0.959 -1.1373 -0.9891 -0.973 -1.1994 -1.0257 -1.143 -1.3538 -1.1936 -1.8524 -0.9966 3069762 PK04_101126 CCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G09 compound treatment -2.02 -2.1983 -1.9119 -2.133 -2.3594 -2.0178 -1.752 -1.9628 -1.7306 -3.2679 -0.998 3069795 PK04_101127 CC(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G10 compound treatment -0.072 -0.25028 -0.2177 0.476 0.24963 0.2135 0.786 0.57519 0.5071 0.2904 0.4907 3069763 PK04_101128 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G11 compound treatment -1.744 -1.9223 -1.6718 -2.126 -2.3524 -2.0118 -1.872 -2.0828 -1.8364 -3.187 -0.9972 3189504 PK04_101129 CCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G12 compound treatment -1.525 -1.7033 -1.4814 -0.856 -1.0824 -0.9257 -1.295 -1.5058 -1.3276 -2.1562 -0.9827 3189379 PK04_101130 CC(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G13 compound treatment -0.955 -1.1333 -0.9856 -0.828 -1.0544 -0.9017 -1.052 -1.2628 -1.1134 -1.7325 -0.9962 3069796 PK04_101131 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G14 compound treatment 0.157 -0.021282 -0.0185 -0.016 -0.24237 -0.2073 -0.117 -0.32781 -0.289 -0.2972 -0.8346 3189380 PK04_101132 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G15 compound treatment -0.328 -0.50628 -0.4403 -0.264 -0.49037 -0.4194 0.291 0.080193 0.0707 -0.4555 -0.7441 3189505 PK04_101133 CC(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G16 compound treatment -0.277 -0.45528 -0.396 0.22 -0.00637 -0.0054 -0.154 -0.36481 -0.3216 -0.4175 -0.8183 3189381 PK04_101134 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G17 compound treatment -1.222 -1.4003 -1.2178 -1.124 -1.3504 -1.1549 -1.394 -1.6048 -1.4149 -2.1868 -0.9962 3189506 PK04_101135 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G18 compound treatment 0.442 0.26372 0.2294 0.794 0.56763 0.4854 0.958 0.74719 0.6588 0.793 0.9331 3069797 PK04_101136 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCCOC(=O)C5[C@H]4C(=O)N(C(C)CO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G19 mock treatment -1.69 -1.8683 -1.6249 -2.2 -2.4264 -2.0751 -2.719 -2.9298 -2.5832 -3.6276 -0.983 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G20 mock treatment -1.403 -1.5813 -1.3753 -2.53 -2.7564 -2.3573 -3.068 -3.2788 -2.8909 -3.824 -0.9619 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G21 compound treatment -2.02 -2.1983 -1.9119 -2.17 -2.3964 -2.0494 -2.105 -2.3158 -2.0418 -3.4659 -0.9995 3189507 PK04_101137 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G22 compound treatment 0.161 -0.017282 -0.015 -0.365 -0.59137 -0.5058 -0.068 -0.27881 -0.2458 -0.4426 -0.7868 3189508 PK04_101138 CC(C)C(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G23 compound treatment -1.776 -1.9543 -1.6997 -1.872 -2.0984 -1.7946 -2.032 -2.2428 -1.9774 -3.1591 -0.998 3069798 PK04_101139 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C(=O)N(C(C)CO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 G24 compound treatment -2.314 -2.4923 -2.1676 -1.182 -1.4084 -1.2045 -2.386 -2.5968 -2.2896 -3.2687 -0.9685 3189509 PK04_101140 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H01 compound treatment 2.182 2.0037 1.1189 1.988 1.7616 1.0269 2.299 2.0882 1.1422 1.8984 0.999 3069799 PK04_101141 CCCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H02 compound treatment -1.336 -1.5143 -1.317 -0.857 -1.0834 -0.9265 -1.19 -1.4008 -1.2351 -2.0084 -0.9897 3189510 PK04_101142 CC(C)(CO)N1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)O)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H03 mock treatment -0.201 -0.37928 -0.3299 -0.67 -0.89637 -0.7666 -0.352 -0.56281 -0.4962 -0.9195 -0.9471 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H04 mock treatment -0.655 -0.83328 -0.7247 -0.974 -1.2004 -1.0266 -0.746 -0.95681 -0.8436 -1.4982 -0.9899 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H05 compound treatment 1.313 1.1347 0.8586 1.144 0.91763 0.7342 0.432 0.22119 0.195 1.0322 0.9004 3189511 PK04_101143 OCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H06 compound treatment -0.099 -0.27728 -0.2412 0.01 -0.21637 -0.185 0.811 0.60019 0.5292 0.0595 0.0974 3069800 PK04_101144 CCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)C(C)(C)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H07 compound treatment -0.654 -0.83228 -0.7238 -0.013 -0.23937 -0.2047 -0.235 -0.44581 -0.3931 -0.763 -0.899 3189512 PK04_101145 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H08 compound treatment -2.043 -2.2213 -1.9319 -2.279 -2.5054 -2.1426 -2.398 -2.6088 -2.3001 -3.6804 -0.9975 3069800 PK04_101146 CCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)C(C)(C)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H09 compound treatment -1.153 -1.3313 -1.1578 -0.975 -1.2014 -1.0274 -1.083 -1.2938 -1.1407 -1.9203 -0.9986 3189513 PK04_101147 CC(C)(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H10 compound treatment -1.929 -2.1073 -1.8327 -1.891 -2.1174 -1.8108 -2.305 -2.5158 -2.2181 -3.3842 -0.9954 3189510 PK04_101148 CC(C)(CO)N1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)O)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H11 compound treatment -1.681 -1.8593 -1.617 -1.437 -1.6634 -1.4226 -1.033 -1.2438 -1.0966 -2.3881 -0.9881 3069801 PK04_101149 OCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H12 compound treatment -2.105 -2.2833 -1.9858 -1.138 -1.3644 -1.1668 -2.095 -2.3058 -2.033 -2.9939 -0.9745 3189514 PK04_101150 CCCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)C(C)(C)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H13 compound treatment 0.212 0.033718 0.0293 1.113 0.88663 0.7193 1.364 1.1532 0.8664 0.9324 0.8278 3189515 PK04_101151 OCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H14 compound treatment -1.063 -1.2413 -1.0796 -1.081 -1.3074 -1.1181 -0.63 -0.84081 -0.7413 -1.6968 -0.9854 3189514 PK04_101152 CCCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)C(C)(C)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H15 compound treatment 0.225 0.046718 0.0406 0.231 0.00463 0.004 0.32 0.10919 0.0963 0.0813 0.7777 3069802 PK04_101153 C[C@]12C3[C@H](OC24C=CCN(C(=O)[C@H]4N(CCCO)C1=O)c5ccc(Cl)cc5)/C=C\CCCOC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H16 compound treatment -0.942 -1.1203 -0.9743 0.749 0.52263 0.447 -1.03 -1.2408 -1.094 -0.9361 -0.6112 3189516 PK04_101154 CC(C)(C)N(CC=C)C(=O)C1N(CCCCCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H17 compound treatment 0.989 0.81072 0.7051 0.833 0.60663 0.5188 0.545 0.33419 0.2947 0.8767 0.9492 3189517 PK04_101155 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(CCCO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H18 compound treatment -0.642 -0.82028 -0.7134 -0.532 -0.75837 -0.6486 -0.128 -0.33881 -0.2987 -0.9588 -0.9499 3189516 PK04_101156 CC(C)(C)N(CC=C)C(=O)C1N(CCCCCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H19 mock treatment -2.257 -2.4353 -2.118 -1.895 -2.1214 -1.8142 -1.801 -2.0118 -1.7738 -3.2944 -0.9968 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H20 mock treatment -2.409 -2.5873 -2.2502 -2.286 -2.5124 -2.1486 -2.436 -2.6468 -2.3336 -3.887 -0.9994 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H21 compound treatment -1.453 -1.6313 -1.4187 -1.187 -1.4134 -1.2087 -1.395 -1.6058 -1.4158 -2.3344 -0.9974 3069803 PK04_101157 OCCCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H22 compound treatment -2.244 -2.4223 -2.1067 -1.797 -2.0234 -1.7304 -2.247 -2.4578 -2.167 -3.4665 -0.9954 3189518 PK04_101158 COc1ccc(cc1)N(CC=C)C(=O)C2N(CCCCCCO)C(=O)C3C(C4OC23C=C4)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H23 compound treatment -1.8 -1.9783 -1.7205 -1.668 -1.8944 -1.6201 -1.799 -2.0098 -1.772 -2.9518 -0.9993 3069804 PK04_101159 CC(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 H24 compound treatment -1.051 -1.2293 -1.0691 -0.387 -0.61337 -0.5246 -1.452 -1.6628 -1.4661 -1.7666 -0.9353 3189518 PK04_101160 COc1ccc(cc1)N(CC=C)C(=O)C2N(CCCCCCO)C(=O)C3C(C4OC23C=C4)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I01 compound treatment -0.268 -0.44628 -0.3881 -0.892 -1.1184 -0.9565 -0.113 -0.32381 -0.2855 -0.9411 -0.8788 3189519 PK04_101161 OCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I02 compound treatment 0.082 -0.096282 -0.0837 -0.132 -0.35837 -0.3065 0.424 0.21319 0.188 -0.1168 -0.3163 3189520 PK04_101162 CCCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(C(CO)C(C)C)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I03 compound treatment -1.055 -1.2333 -1.0726 -1.216 -1.4424 -1.2335 -1.18 -1.3908 -1.2262 -2.0394 -0.998 3069839 PK04_101163 CC(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I04 compound treatment 0.057 -0.12128 -0.1055 -0.187 -0.41337 -0.3535 0.017 -0.19381 -0.1709 -0.3637 -0.8945 3189521 PK04_101164 CC(C)C(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I05 mock treatment -1.593 -1.7713 -1.5405 -1.688 -1.9144 -1.6372 -1.675 -1.8858 -1.6627 -2.7946 -0.9995 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I06 mock treatment -2.117 -2.2953 -1.9962 -1.817 -2.0434 -1.7475 -1.835 -2.0458 -1.8038 -3.2029 -0.9983 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I07 compound treatment -0.722 -0.90028 -0.783 -0.56 -0.78637 -0.6725 -0.608 -0.81881 -0.7219 -1.2571 -0.9981 3069840 PK04_101165 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I08 compound treatment -0.554 -0.73228 -0.6369 -0.888 -1.1144 -0.953 -0.88 -1.0908 -0.9617 -1.4732 -0.9846 3189522 PK04_101166 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(C(CO)C(C)C)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I09 compound treatment -2.138 -2.3163 -2.0145 -1.683 -1.9094 -1.6329 -2.5 -2.7108 -2.3901 -3.4858 -0.9884 3189523 PK04_101167 OCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I10 compound treatment 0.76 0.58172 0.5059 0.662 0.43563 0.3726 0.825 0.61419 0.5415 0.8198 0.9884 3069841 PK04_101168 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I11 compound treatment -1.946 -2.1243 -1.8475 -1.668 -1.8944 -1.6201 -1.574 -1.7848 -1.5736 -2.9106 -0.9975 3189524 PK04_101169 CCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I12 compound treatment -0.908 -1.0863 -0.9448 -1.061 -1.2874 -1.101 -1.056 -1.2668 -1.1169 -1.826 -0.9973 3189640 PK04_101170 CC(C)C(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I13 compound treatment 0.313 0.13472 0.1172 -0.223 -0.44937 -0.3843 0.477 0.26619 0.2347 -0.0187 -0.0403 3069842 PK04_101171 CC(C)(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I14 compound treatment -0.945 -1.1233 -0.9769 -0.529 -0.75537 -0.646 -1.113 -1.3238 -1.1672 -1.6109 -0.9742 3189641 PK04_101172 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I15 compound treatment -0.256 -0.43428 -0.3777 -0.521 -0.74737 -0.6392 -0.16 -0.37081 -0.3269 -0.7758 -0.9564 3069843 PK04_101173 OCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I16 compound treatment -0.392 -0.57028 -0.496 -0.762 -0.98837 -0.8453 -0.545 -0.75581 -0.6664 -1.1591 -0.978 3189642 PK04_101174 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@@]3(C)C1=O)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I17 compound treatment -0.424 -0.60228 -0.5238 -0.453 -0.67937 -0.581 -0.488 -0.69881 -0.6161 -0.9936 -0.9978 3069844 PK04_101175 OCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I18 compound treatment -0.519 -0.69728 -0.6064 -0.413 -0.63937 -0.5468 -0.462 -0.67281 -0.5932 -1.0083 -0.999 3189643 PK04_101176 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(C(CO)C(C)C)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I19 compound treatment -1.028 -1.2063 -1.0491 -1.016 -1.2424 -1.0625 -0.891 -1.1018 -0.9714 -1.78 -0.9992 3069845 PK04_101177 OCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I20 compound treatment -1.4 -1.5783 -1.3727 -1.371 -1.5974 -1.3661 -1.0 -1.2108 -1.0675 -2.1976 -0.9938 3189644 PK04_101178 CC(C)C(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I21 mock treatment -2.871 -3.0493 -2.652 -1.718 -1.9444 -1.6629 -3.306 -3.5168 -3.1007 -4.2814 -0.9717 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I22 mock treatment -1.185 -1.3633 -1.1857 -1.256 -1.4824 -1.2678 -1.34 -1.5508 -1.3673 -2.2059 -0.9983 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I23 compound treatment -1.726 -1.9043 -1.6562 -1.259 -1.4854 -1.2703 -1.43 -1.6408 -1.4467 -2.5248 -0.9942 3189645 PK04_101179 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C(=O)N(CCO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 I24 compound treatment -0.832 -1.0103 -0.8787 -1.085 -1.3114 -1.1215 -0.762 -0.97281 -0.8577 -1.65 -0.9922 3069846 PK04_101180 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C1=O)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J01 compound treatment -0.984 -1.1623 -1.0109 -1.14 -1.3664 -1.1685 -1.126 -1.3368 -1.1786 -1.9388 -0.9977 3189646 PK04_101181 CCCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J02 compound treatment 0.019 -0.15928 -0.1385 -0.022 -0.24837 -0.2124 -0.132 -0.34281 -0.3022 -0.3771 -0.9558 3189647 PK04_101182 OCCCCCCN1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)O)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J03 compound treatment 0.298 0.11972 0.1041 0.282 0.05563 0.0476 0.181 -0.029807 -0.0263 0.0724 0.6165 3069847 PK04_101183 OCCCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J04 compound treatment 0.141 -0.037282 -0.0324 -0.14 -0.36637 -0.3133 0.09 -0.12081 -0.1065 -0.2611 -0.7853 3189647 PK04_101184 OCCCCCCN1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)O)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J05 mock treatment -2.258 -2.4363 -2.1189 -2.408 -2.6344 -2.253 -0.629 -0.83981 -0.7404 -2.9516 -0.9281 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J06 mock treatment -2.043 -2.2213 -1.9319 -1.73 -1.9564 -1.6731 -1.975 -2.1858 -1.9272 -3.194 -0.9979 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J07 compound treatment -0.296 -0.47428 -0.4125 -0.451 -0.67737 -0.5793 -0.591 -0.80181 -0.7069 -0.9808 -0.9781 3189648 PK04_101185 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J08 compound treatment -1.62 -1.7983 -1.564 -1.635 -1.8614 -1.5919 -1.457 -1.6678 -1.4705 -2.671 -0.9994 3189649 PK04_101186 CCCCN(CC=C)C(=O)C1N(CCCCCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J09 compound treatment -1.133 -1.3113 -1.1404 -1.181 -1.4074 -1.2036 -1.144 -1.3548 -1.1945 -2.043 -0.9997 3069848 PK04_101187 CC(C)(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J10 compound treatment -0.057 -0.23528 -0.2046 0.325 0.09863 0.0844 0.148 -0.062807 -0.0554 -0.1014 -0.4445 3189649 PK04_101188 CCCCN(CC=C)C(=O)C1N(CCCCCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J11 compound treatment 0.045 -0.13328 -0.1159 -0.007 -0.23337 -0.1996 0.261 0.050193 0.0443 -0.1566 -0.6664 3189650 PK04_101189 OCCCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J12 compound treatment -0.656 -0.83428 -0.7256 -0.542 -0.76837 -0.6571 -0.581 -0.79181 -0.6981 -1.2014 -0.9992 3189651 PK04_101190 CCCCCN(CC=C)C(=O)C1N(CCCCCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J13 compound treatment -0.088 -0.26628 -0.2316 -0.177 -0.40337 -0.345 -0.333 -0.54381 -0.4795 -0.6097 -0.961 3069849 PK04_101191 OCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J14 compound treatment -0.099 -0.27728 -0.2412 -0.116 -0.34237 -0.2928 -0.047 -0.25781 -0.2273 -0.4395 -0.9939 3189651 PK04_101192 CCCCCN(CC=C)C(=O)C1N(CCCCCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J15 compound treatment -0.175 -0.35328 -0.3073 -0.026 -0.25237 -0.2158 -0.036 -0.24681 -0.2176 -0.4276 -0.9854 3189652 PK04_101193 C[C@]12C3[C@H](OC24C=CCN(C(=O)[C@H]4N(CCCCCO)C1=O)c5ccc(Cl)cc5)/C=C\CCCOC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J16 compound treatment -0.7 -0.87828 -0.7639 -0.873 -1.0994 -0.9402 -0.762 -0.97281 -0.8577 -1.479 -0.9965 3069850 PK04_101194 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1c(Cl)cccc1CO)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J17 compound treatment -0.92 -1.0983 -0.9552 -1.065 -1.2914 -1.1044 -0.58 -0.79081 -0.6972 -1.5917 -0.9837 3189653 PK04_101195 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(CCCCCO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J18 compound treatment -1.065 -1.2433 -1.0813 -1.309 -1.5354 -1.3131 -1.077 -1.2878 -1.1354 -2.0379 -0.9965 3069850 PK04_101196 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1c(Cl)cccc1CO)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J19 compound treatment -0.573 -0.75128 -0.6534 -0.509 -0.73537 -0.6289 -0.128 -0.33881 -0.2987 -0.9128 -0.956 3189654 PK04_101197 CC1CC/C=C\[C@H]2OC34C=CCN(Cc5ccccc5)C(=O)[C@H]4N(CCCCCO)C(=O)[C@@H]3C2C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J20 compound treatment -1.993 -2.1713 -1.8884 -1.303 -1.5294 -1.308 -1.642 -1.8528 -1.6336 -2.7886 -0.9893 3069851 PK04_101198 COc1ccc(cc1)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c2c(Cl)cccc2CO)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J21 mock treatment -2.205 -2.3833 -2.0728 -1.593 -1.8194 -1.556 -2.116 -2.3268 -2.0515 -3.2795 -0.9921 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J22 mock treatment -0.647 -0.82528 -0.7178 -0.883 -1.1094 -0.9488 -1.382 -1.5928 -1.4043 -1.773 -0.9633 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J23 compound treatment -1.068 -1.2463 -1.0839 -0.97 -1.1964 -1.0232 -0.871 -1.0818 -0.9538 -1.7672 -0.9986 3189655 PK04_101199 CC(C)N1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 J24 compound treatment -0.614 -0.79228 -0.6891 -0.541 -0.76737 -0.6563 -0.616 -0.82681 -0.729 -1.1976 -0.9991 3069851 PK04_101200 COc1ccc(cc1)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c2c(Cl)cccc2CO)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K01 compound treatment 0.364 0.18572 0.1615 0.176 -0.05037 -0.0431 0.526 0.31519 0.2779 0.2288 0.7056 3189656 PK04_101201 OCCCCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K02 compound treatment 0.723 0.54472 0.4737 1.008 0.78163 0.6659 0.485 0.27419 0.2418 0.7976 0.9358 3189657 PK04_101202 CCCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(C(CO)C(C)C)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K03 compound treatment 1.237 1.0587 0.8271 0.081 -0.14537 -0.1243 0.711 0.50019 0.441 0.6604 0.6984 3069890 PK04_101203 CC(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K04 compound treatment 0.426 0.24772 0.2154 0.745 0.51863 0.4435 0.845 0.63419 0.5592 0.7033 0.9434 3189658 PK04_101204 CC(C)C(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCC(C)OC(=O)C6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K05 compound treatment -0.415 -0.59328 -0.516 -0.596 -0.82237 -0.7033 -1.093 -1.3038 -1.1495 -1.3676 -0.9478 3069891 PK04_101205 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K06 compound treatment 0.747 0.56872 0.4946 1.596 1.3696 0.9128 0.533 0.32219 0.2841 0.9766 0.9073 3189659 PK04_101206 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(C(CO)C(C)C)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K07 mock treatment -1.661 -1.8393 -1.5996 -2.389 -2.6154 -2.2367 -2.43 -2.6408 -2.3284 -3.5592 -0.9878 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K08 mock treatment -2.056 -2.2343 -1.9432 -3.031 -3.2574 -2.7858 -3.196 -3.4068 -3.0037 -4.4645 -0.9846 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K09 compound treatment -1.16 -1.3383 -1.1639 -1.358 -1.5844 -1.355 -0.974 -1.1848 -1.0446 -2.0574 -0.9943 3187684 PK04_101207 OCCCCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K10 compound treatment 0.288 0.10972 0.0954 0.038 -0.18837 -0.1611 0.08 -0.13081 -0.1153 -0.1045 -0.4752 3069892 PK04_101208 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C1=O)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K11 compound treatment -1.43 -1.6083 -1.3987 -1.323 -1.5494 -1.3251 -1.162 -1.3728 -1.2104 -2.2714 -0.9983 3187685 PK04_101209 CCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K12 compound treatment -1.862 -2.0403 -1.7745 -0.976 -1.2024 -1.0283 -1.783 -1.9938 -1.7579 -2.6331 -0.9748 3187686 PK04_101210 CC(C)C(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K13 compound treatment 1.416 1.2377 0.8984 1.222 0.99563 0.7698 1.396 1.1852 0.879 1.4706 0.9978 3069893 PK04_101211 CC(C)(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K14 compound treatment 0.252 0.073718 0.0641 0.656 0.42963 0.3674 0.464 0.25319 0.2232 0.378 0.8697 3187687 PK04_101212 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K15 mock treatment -0.585 -0.76328 -0.6638 -0.744 -0.97037 -0.8299 -0.742 -0.95281 -0.8401 -1.3474 -0.9947 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K16 mock treatment -0.626 -0.80428 -0.6995 -1.121 -1.3474 -1.1523 -0.69 -0.90081 -0.7942 -1.5277 -0.9764 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K17 compound treatment -0.602 -0.78028 -0.6786 -0.201 -0.42737 -0.3655 -0.291 -0.50181 -0.4424 -0.8583 -0.9657 3069894 PK04_101213 OCCCCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K18 compound treatment 0.416 0.23772 0.2067 0.621 0.39463 0.3375 1.175 0.96419 0.7844 0.7671 0.8731 3187688 PK04_101214 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@@]3(C)C1=O)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K19 compound treatment -1.404 -1.5823 -1.3761 -1.546 -1.7724 -1.5158 -1.464 -1.6748 -1.4766 -2.5222 -0.9992 3069895 PK04_101215 OCCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K20 compound treatment -0.833 -1.0113 -0.8795 -1.354 -1.5804 -1.3516 -0.937 -1.1478 -1.012 -1.8724 -0.9835 3187689 PK04_101216 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C(=O)N(C(CO)C(C)C)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K21 compound treatment -0.919 -1.0973 -0.9543 -1.025 -1.2514 -1.0702 -1.324 -1.5348 -1.3532 -1.9501 -0.9891 3187690 PK04_101217 OCCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K22 compound treatment -0.496 -0.67428 -0.5864 -0.348 -0.57437 -0.4912 -1.236 -1.4468 -1.2756 -1.3587 -0.9134 3069896 PK04_101218 CC(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K23 mock treatment -2.293 -2.4713 -2.1493 -2.177 -2.4034 -2.0554 -2.09 -2.3008 -2.0286 -3.5988 -0.9997 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 K24 mock treatment -4.197 -4.3753 -3.8052 -2.689 -2.9154 -2.4933 -4.7 -4.9108 -4.3298 -6.1362 -0.977 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L01 compound treatment 0.488 0.30972 0.2694 0.899 0.67263 0.5752 0.757 0.54619 0.4816 0.7657 0.9606 3187691 PK04_101219 CCCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L02 compound treatment -1.185 -1.3633 -1.1857 -1.214 -1.4404 -1.2318 -1.059 -1.2698 -1.1196 -2.0421 -0.9992 3187692 PK04_101220 OCc1cccc(Cl)c1N(C(C(=O)N(CC=C)Cc2ccccc2)c3cccs3)C(=O)/C=C\C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L03 compound treatment 0.426 0.24772 0.2154 0.439 0.21263 0.1818 -0.283 -0.49381 -0.4354 -0.022 -0.0424 3069897 PK04_101221 CC1CC/C=C\[C@H]2OC34C=CCN(Cn5nnc6ccccc56)C(=O)[C@H]4N(CCCCCO)C(=O)[C@@H]3C2C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L04 compound treatment -1.349 -1.5273 -1.3283 -1.613 -1.8394 -1.5731 -0.434 -0.64481 -0.5685 -2.0033 -0.9379 3187693 PK04_101222 CCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1c(Cl)cccc1CO)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L05 compound treatment 1.0 0.82172 0.7147 0.705 0.47863 0.4093 0.771 0.56019 0.4939 0.9341 0.9727 3187694 PK04_101223 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L06 compound treatment -1.033 -1.2113 -1.0535 -1.0 -1.2264 -1.0488 -0.153 -0.36381 -0.3208 -1.3989 -0.9199 3187693 PK04_101224 CCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1c(Cl)cccc1CO)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L07 mock treatment -3.0 -3.1783 -2.7642 -2.327 -2.5534 -2.1837 -2.102 -2.3128 -2.0392 -4.034 -0.9911 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L08 mock treatment -2.877 -3.0553 -2.6572 -2.512 -2.7384 -2.3419 -2.619 -2.8298 -2.495 -4.3267 -0.9987 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L09 compound treatment -2.081 -2.2593 -1.9649 -1.416 -1.6424 -1.4046 -1.994 -2.2048 -1.9439 -3.0677 -0.9894 3069898 PK04_101225 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCCCO)C(=O)[C@@H]3C2C(=O)O1)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L10 compound treatment -2.065 -2.2433 -1.951 -1.911 -2.1374 -1.8279 -2.799 -3.0098 -2.6537 -3.7139 -0.9859 3187692 PK04_101226 OCc1cccc(Cl)c1N(C(C(=O)N(CC=C)Cc2ccccc2)c3cccs3)C(=O)/C=C\C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L11 compound treatment -1.481 -1.6593 -1.4431 -1.309 -1.5354 -1.3131 -1.153 -1.3638 -1.2024 -2.2855 -0.9972 3187695 PK04_101227 CC1CC/C=C\[C@H]2OC34C=CCN(CCN5CCOCC5)C(=O)[C@H]4N(CCCCCO)C(=O)[C@@H]3C2C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L12 compound treatment -1.582 -1.7603 -1.5309 -1.143 -1.3694 -1.1711 -1.597 -1.8078 -1.5939 -2.4803 -0.9916 3187696 PK04_101228 CCCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1c(Cl)cccc1CO)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L13 compound treatment -0.007 -0.18528 -0.1611 0.966 0.73963 0.6325 0.446 0.23519 0.2074 0.3919 0.5722 3069899 PK04_101229 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCCCO)C(=O)[C@@H]3C2C(=O)O1)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L14 compound treatment -0.298 -0.47628 -0.4142 -0.85 -1.0764 -0.9205 -0.783 -0.99381 -0.8762 -1.2765 -0.955 3187696 PK04_101230 CCCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1c(Cl)cccc1CO)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L15 mock treatment -1.023 -1.2013 -1.0448 -0.92 -1.1464 -0.9804 -0.989 -1.1998 -1.0578 -1.78 -0.9995 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L16 mock treatment 0.146 -0.032282 -0.0281 -0.281 -0.50737 -0.4339 -0.57 -0.78081 -0.6884 -0.6642 -0.8157 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L17 compound treatment -0.076 -0.25428 -0.2212 -0.219 -0.44537 -0.3809 0.303 0.092193 0.0813 -0.3007 -0.6713 3187697 PK04_101231 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCCCO)C(=O)[C@]3(C)C2C(=O)O1)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L18 compound treatment -0.957 -1.1353 -0.9874 -0.734 -0.96037 -0.8213 -0.599 -0.80981 -0.714 -1.4565 -0.9912 3187698 PK04_101232 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L19 compound treatment -1.315 -1.4933 -1.2987 -1.134 -1.3604 -1.1634 -1.67 -1.8808 -1.6583 -2.3789 -0.9886 3069900 PK04_101233 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C(=O)N(CCCCCO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L20 compound treatment -0.299 -0.47728 -0.4151 0.371 0.14463 0.1237 0.897 0.68619 0.605 0.1811 0.2433 3187698 PK04_101234 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L21 compound treatment -1.924 -2.1023 -1.8284 -1.5 -1.7264 -1.4764 -1.983 -2.1938 -1.9342 -3.0248 -0.9938 3187699 PK04_101235 CC1CC/C=C\[C@H]2OC34C=CCN(Cc5ccccc5)C(=O)[C@H]4N(CCCCCCO)C(=O)[C@@H]3C2C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L22 compound treatment 0.113 -0.065282 -0.0568 -0.019 -0.24537 -0.2098 -0.285 -0.49581 -0.4371 -0.4063 -0.8323 3187700 PK04_101236 COc1ccc(cc1)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c2ccc(CCO)cc2)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L23 mock treatment 0.399 0.22072 0.192 0.199 -0.02737 -0.0234 0.192 -0.018807 -0.0166 0.0877 0.4521 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 L24 mock treatment -1.595 -1.7733 -1.5422 -0.634 -0.86037 -0.7358 -0.987 -1.1978 -1.0561 -1.925 -0.9583 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M01 compound treatment 0.944 0.76572 0.666 0.011 -0.21537 -0.1842 0.823 0.61219 0.5398 0.5898 0.6727 3187701 PK04_101237 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C(=O)N(CCCCCCO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M02 compound treatment -0.986 -1.1643 -1.0126 -0.991 -1.2174 -1.0411 -0.944 -1.1548 -1.0182 -1.7736 -0.9999 3069926 PK04_101238 CC(C)N1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M03 compound treatment 0.022 -0.15628 -0.1359 1.691 1.4646 0.9433 0.482 0.27119 0.2391 0.6042 0.6149 3187702 PK04_101239 OCCCCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M04 compound treatment -0.626 -0.80428 -0.6995 -0.902 -1.1284 -0.965 -0.606 -0.81681 -0.7202 -1.3768 -0.9887 3069927 PK04_101240 CCCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M05 compound treatment -0.688 -0.86628 -0.7534 -0.719 -0.94537 -0.8085 -0.705 -0.91581 -0.8075 -1.368 -0.9995 3187703 PK04_101241 CC(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M06 compound treatment -0.253 -0.43128 -0.3751 -0.523 -0.74937 -0.6409 -0.436 -0.64681 -0.5703 -0.9158 -0.9781 3187824 PK04_101242 CC(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCC(C)OC(=O)C6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M07 compound treatment -0.551 -0.72928 -0.6343 -0.47 -0.69637 -0.5956 -0.473 -0.68381 -0.6029 -1.0581 -0.9996 3069928 PK04_101243 CCCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M08 compound treatment -0.878 -1.0563 -0.9187 -1.372 -1.5984 -1.367 -1.101 -1.3118 -1.1566 -1.9874 -0.9875 3187825 PK04_101244 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M09 mock treatment -1.224 -1.4023 -1.2196 -3.131 -3.3574 -2.8713 -3.429 -3.6398 -3.2092 -4.2147 -0.9417 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M10 mock treatment -1.98 -2.1583 -1.8771 -1.832 -2.0584 -1.7604 -2.271 -2.4818 -2.1882 -3.3634 -0.9957 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M11 compound treatment -1.462 -1.6403 -1.4266 -0.878 -1.1044 -0.9445 -1.242 -1.4528 -1.2809 -2.1085 -0.9865 3187826 PK04_101245 OCCCCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCCOC(=O)C6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M12 compound treatment -1.339 -1.5173 -1.3196 -0.913 -1.1394 -0.9744 -1.509 -1.7198 -1.5163 -2.1999 -0.9848 3069929 PK04_101246 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C1=O)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M13 mock treatment 0.471 0.29272 0.2546 -0.881 -1.1074 -0.947 -0.104 -0.31481 -0.2776 -0.56 -0.5495 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M14 mock treatment -1.681 -1.8593 -1.617 -1.658 -1.8844 -1.6116 -2.525 -2.7358 -2.4121 -3.2567 -0.9806 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M15 compound treatment 0.276 0.097718 0.085 1.657 1.4306 0.9326 -0.408 -0.61881 -0.5456 0.2725 0.2514 3187827 PK04_101247 CCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M16 compound treatment -0.506 -0.68428 -0.5951 -0.989 -1.2154 -1.0394 -0.637 -0.84781 -0.7475 -1.3753 -0.9741 3187828 PK04_101248 CC(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M17 compound treatment -0.477 -0.65528 -0.5699 -0.537 -0.76337 -0.6529 -0.511 -0.72181 -0.6364 -1.0734 -0.9983 3069930 PK04_101249 CC(C)(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M18 compound treatment -0.298 -0.47628 -0.4142 -1.024 -1.2504 -1.0693 -0.93 -1.1408 -1.0058 -1.4373 -0.9422 3187829 PK04_101250 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M19 compound treatment -1.266 -1.4443 -1.2561 1.174 0.94763 0.7482 -0.927 -1.1378 -1.0032 -0.8725 -0.492 3069931 PK04_101251 OCCCCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M20 compound treatment -1.35 -1.5283 -1.3292 -1.48 -1.7064 -1.4593 -1.211 -1.4218 -1.2536 -2.3337 -0.998 3187830 PK04_101252 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@@]3(C)C1=O)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M21 compound treatment -0.919 -1.0973 -0.9543 -2.218 -2.4444 -2.0905 -2.723 -2.9338 -2.5867 -3.2513 -0.9397 3187831 PK04_101253 OCCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M22 compound treatment -0.625 -0.80328 -0.6986 -0.277 -0.50337 -0.4305 -0.585 -0.79581 -0.7016 -1.057 -0.979 3069932 PK04_101254 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C(=O)N(C(C)CO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M23 compound treatment -1.688 -1.8663 -1.6231 -0.275 -0.50137 -0.4288 -1.266 -1.4768 -1.3021 -1.9364 -0.9114 3187832 PK04_101255 OCCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 M24 compound treatment -1.532 -1.7103 -1.4875 -1.336 -1.5624 -1.3362 -1.496 -1.7068 -1.5049 -2.4991 -0.9986 3187833 PK04_101256 CC(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N01 compound treatment -0.416 -0.59428 -0.5169 -0.576 -0.80237 -0.6862 -0.41 -0.62081 -0.5474 -1.0106 -0.9921 3069933 PK04_101257 CC(C)N1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N02 compound treatment -0.149 -0.32728 -0.2846 -0.703 -0.92937 -0.7948 -0.383 -0.59381 -0.5235 -0.9255 -0.9316 3187700 PK04_101258 COc1ccc(cc1)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c2ccc(CCO)cc2)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N03 compound treatment 1.388 1.2097 0.8879 0.718 0.49163 0.4205 0.768 0.55719 0.4913 1.039 0.9459 3187834 PK04_101259 CCCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N04 compound treatment 1.084 0.90572 0.7572 0.731 0.50463 0.4316 0.959 0.74819 0.6597 1.0672 0.9763 3069934 PK04_101260 OCCc1ccc(cc1)N(C(C(=O)N(CC=C)Cc2ccccc2)c3cccs3)C(=O)/C=C\C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N05 compound treatment -0.211 -0.38928 -0.3386 -0.442 -0.66837 -0.5716 -0.089 -0.29981 -0.2643 -0.6781 -0.9484 3187835 PK04_101261 CC1CC/C=C\[C@H]2OC34C=CCN(Cn5nnc6ccccc56)C(=O)[C@H]4N(CCCCCCO)C(=O)[C@@H]3C2C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N06 compound treatment -0.607 -0.78528 -0.683 -0.657 -0.88337 -0.7555 -0.479 -0.68981 -0.6082 -1.1816 -0.9961 3069934 PK04_101262 OCCc1ccc(cc1)N(C(C(=O)N(CC=C)Cc2ccccc2)c3cccs3)C(=O)/C=C\C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N07 compound treatment 0.216 0.037718 0.0328 0.132 -0.09437 -0.0807 0.009 -0.20181 -0.1779 -0.1304 -0.6581 3187836 PK04_101263 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N08 compound treatment -1.278 -1.4563 -1.2665 -0.441 -0.66737 -0.5707 -1.117 -1.3278 -1.1707 -1.7367 -0.9559 3069935 PK04_101264 CCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N09 mock treatment -1.804 -1.9823 -1.724 -1.792 -2.0184 -1.7262 -2.056 -2.2668 -1.9986 -3.1458 -0.9975 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N10 mock treatment -1.357 -1.5353 -1.3353 -1.833 -2.0594 -1.7612 -1.918 -2.1288 -1.8769 -2.8714 -0.9903 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N11 compound treatment 0.006 -0.17228 -0.1498 0.483 0.25663 0.2195 0.212 0.001193 0.0011 0.0408 0.1536 3187837 PK04_101265 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCCCCO)C(=O)[C@@H]3C2C(=O)O1)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N12 compound treatment -1.004 -1.1823 -1.0282 -1.015 -1.2414 -1.0616 -1.205 -1.4158 -1.2483 -1.9273 -0.9962 3069935 PK04_101266 CCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N13 mock treatment -2.109 -2.2873 -1.9893 -1.258 -1.4844 -1.2695 -1.556 -1.7668 -1.5578 -2.7808 -0.9834 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N14 mock treatment -1.905 -2.0833 -1.8119 -1.288 -1.5144 -1.2951 -1.731 -1.9418 -1.7121 -2.7823 -0.9904 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N15 compound treatment -0.325 -0.50328 -0.4377 0.368 0.14163 0.1211 0.261 0.050193 0.0443 -0.1572 -0.3446 3069936 PK04_101267 CC1CC/C=C\[C@H]2OC34C=CCN(CCN5CCOCC5)C(=O)[C@H]4N(CCCCCCO)C(=O)[C@@H]3C2C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N16 compound treatment 0.495 0.31672 0.2755 0.109 -0.11737 -0.1004 0.37 0.15919 0.1404 0.1821 0.5603 3187838 PK04_101268 CCCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N17 compound treatment -0.383 -0.56128 -0.4882 -0.727 -0.95337 -0.8153 -0.289 -0.49981 -0.4407 -1.007 -0.9613 3187839 PK04_101269 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCCCCO)C(=O)[C@]3(C)C2C(=O)O1)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N18 compound treatment -0.177 -0.35528 -0.309 -0.276 -0.50237 -0.4296 -0.18 -0.39081 -0.3446 -0.6254 -0.9903 3187838 PK04_101270 CCCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N19 compound treatment -0.226 -0.40428 -0.3516 -0.211 -0.43737 -0.374 -0.227 -0.43781 -0.386 -0.6418 -0.9993 3187840 PK04_101271 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C(=O)N(CCCCCCO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N20 compound treatment -2.408 -2.5863 -2.2493 -2.849 -3.0754 -2.6301 -2.232 -2.4428 -2.1538 -4.0606 -0.9962 3187841 PK04_101272 CC(C)(C)N(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c1cccs1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N21 compound treatment -0.112 -0.29028 -0.2525 -0.312 -0.53837 -0.4604 -0.311 -0.52181 -0.4601 -0.6772 -0.97 3069973 PK04_101273 OCCCCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N22 compound treatment -0.815 -0.99328 -0.8639 -0.834 -1.0604 -0.9069 -0.282 -0.49281 -0.4345 -1.2732 -0.9604 3187841 PK04_101274 CC(C)(C)N(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c1cccs1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N23 compound treatment 0.206 0.027718 0.0241 0.152 -0.07437 -0.0636 0.362 0.15119 0.1333 0.0542 0.3619 3187842 PK04_101275 CC(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 N24 compound treatment -0.805 -0.98328 -0.8552 -0.84 -1.0664 -0.912 -0.903 -1.1138 -0.982 -1.5872 -0.9984 3187843 PK04_101276 COc1ccc(cc1)N(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O01 compound treatment 0.013 -0.16528 -0.1437 0.021 -0.20537 -0.1756 0.266 0.055193 0.0487 -0.1563 -0.6734 3069974 PK04_101277 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCCOC(=O)C5[C@H]4C(=O)N(CCCCCCO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O02 compound treatment 0.421 0.24272 0.2111 0.307 0.08063 0.069 -0.463 -0.67381 -0.5941 -0.1813 -0.2859 3187957 PK04_101278 CC(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O03 compound treatment 1.538 1.3597 0.9416 -0.251 -0.47737 -0.4083 2.186 1.9752 1.1168 0.9527 0.6281 3187958 PK04_101279 OCCCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O04 compound treatment -0.252 -0.43028 -0.3742 0.469 0.24263 0.2075 0.578 0.36719 0.3237 0.0907 0.169 3069975 PK04_101280 CCCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O05 compound treatment -0.82 -0.99828 -0.8682 -0.827 -1.0534 -0.9009 -1.084 -1.2948 -1.1416 -1.6805 -0.9922 3187959 PK04_101281 CC(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O06 compound treatment -0.094 -0.27228 -0.2368 0.17 -0.05637 -0.0482 0.8 0.58919 0.5195 0.1354 0.2363 3187960 PK04_101282 CC(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O07 compound treatment -0.911 -1.0893 -0.9474 -0.831 -1.0574 -0.9043 -0.783 -0.99381 -0.8762 -1.5749 -0.9995 3069976 PK04_101283 CCCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O08 compound treatment -1.312 -1.4903 -1.2961 -1.852 -2.0784 -1.7775 -1.596 -1.8068 -1.593 -2.6943 -0.992 3187961 PK04_101284 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O09 compound treatment 0.0 -0.17828 -0.1551 -0.006 -0.23237 -0.1987 -0.007 -0.21781 -0.192 -0.3151 -0.9945 3069977 PK04_101285 OCCCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCCOC(=O)C6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O10 compound treatment -0.213 -0.39128 -0.3403 -0.078 -0.30437 -0.2603 -0.324 -0.53481 -0.4715 -0.619 -0.9716 3187962 PK04_101286 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O11 mock treatment -1.903 -2.0813 -1.8101 -1.824 -2.0504 -1.7535 -1.801 -2.0118 -1.7738 -3.0816 -0.9999 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O12 mock treatment -2.475 -2.6533 -2.3076 -1.791 -2.0174 -1.7253 -2.711 -2.9218 -2.5761 -3.8157 -0.9873 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O13 compound treatment 0.103 -0.075282 -0.0655 0.039 -0.18737 -0.1602 -0.391 -0.60181 -0.5306 -0.4367 -0.7824 3187963 PK04_101287 CCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O14 compound treatment -0.787 -0.96528 -0.8395 -0.207 -0.43337 -0.3706 -0.748 -0.95881 -0.8454 -1.1867 -0.9511 3069978 PK04_101288 CC(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O15 compound treatment 0.019 -0.15928 -0.1385 0.055 -0.17137 -0.1466 0.102 -0.10881 -0.0959 -0.22 -0.985 3187964 PK04_101289 CC(C)(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O16 compound treatment 0.3 0.12172 0.1059 0.231 0.00463 0.004 0.187 -0.023807 -0.021 0.0513 0.4749 3187965 PK04_101290 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O17 compound treatment -0.503 -0.68128 -0.5925 -0.193 -0.41937 -0.3587 -1.03 -1.2408 -1.094 -1.1808 -0.9119 3069979 PK04_101291 OCCCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O18 compound treatment -0.209 -0.38728 -0.3368 -0.273 -0.49937 -0.4271 -0.124 -0.33481 -0.2952 -0.6115 -0.9881 3187966 PK04_101292 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@@]3(C)C1=O)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O19 compound treatment -1.194 -1.3723 -1.1935 -0.721 -0.94737 -0.8102 -0.263 -0.47381 -0.4177 -1.398 -0.9309 3187967 PK04_101293 OCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O20 compound treatment -0.928 -1.1063 -0.9621 -1.611 -1.8374 -1.5714 -1.453 -1.6638 -1.4669 -2.3097 -0.9807 3069980 PK04_101294 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(C(C)CO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O21 compound treatment -0.797 -0.97528 -0.8482 -0.058 -0.28437 -0.2432 -0.303 -0.51381 -0.453 -0.8917 -0.899 3187968 PK04_101295 OCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc(Cl)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O22 compound treatment -0.676 -0.85428 -0.743 0.108 -0.11837 -0.1012 0.109 -0.10181 -0.0898 -0.5392 -0.714 3069981 PK04_101296 OCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O23 compound treatment -1.298 -1.4763 -1.2839 -1.477 -1.7034 -1.4568 -1.419 -1.6298 -1.437 -2.412 -0.9985 3187969 PK04_101297 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCCOC(=O)C5[C@H]4C(=O)N(CCCCCO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 O24 compound treatment -1.943 -2.1213 -1.8449 -1.318 -1.5444 -1.3208 -1.811 -2.0218 -1.7826 -2.8569 -0.9901 3187970 PK04_101298 CC(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P01 compound treatment 1.282 1.1037 0.846 2.5 2.2736 1.1404 2.419 2.2082 1.1676 1.821 0.9905 3069982 PK04_101299 CCCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P02 compound treatment -1.133 -1.3113 -1.1404 -0.607 -0.83337 -0.7127 -0.787 -0.99781 -0.8797 -1.5778 -0.9818 3187843 PK04_101300 COc1ccc(cc1)N(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P03 compound treatment 3.312 3.1337 1.3112 3.317 3.0906 1.2702 2.482 2.2712 1.1802 2.1718 0.999 3187971 PK04_101301 OCCCCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P04 compound treatment -1.068 -1.2463 -1.0839 -1.464 -1.6904 -1.4456 -0.691 -0.90181 -0.7951 -1.9195 -0.9724 3069983 PK04_101302 OCCOCCN(C(C(=O)N(CC=C)Cc1ccccc1)c2cccs2)C(=O)/C=C\C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P05 compound treatment 1.92 1.7417 1.0554 0.567 0.34063 0.2913 1.006 0.79519 0.6991 1.1811 0.9093 3187972 PK04_101303 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P06 compound treatment 0.215 0.036718 0.0319 -0.18 -0.40637 -0.3475 0.038 -0.17281 -0.1524 -0.2702 -0.7095 3187973 PK04_101304 OCCOCCc1ccc(cc1)N(C(C(=O)N(CC=C)Cc2ccccc2)c3cccs3)C(=O)/C=C\C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P07 compound treatment -0.351 -0.52928 -0.4603 -0.177 -0.40337 -0.345 -0.164 -0.37481 -0.3305 -0.6557 -0.9884 3069985 PK04_101305 CC(C)(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P08 compound treatment -1.494 -1.6723 -1.4544 -0.723 -0.94937 -0.8119 -0.716 -0.92681 -0.8171 -1.7802 -0.9595 3187974 PK04_101306 CCCCN(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c1cccs1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P09 compound treatment -0.663 -0.84128 -0.7317 -0.336 -0.56237 -0.481 -0.531 -0.74181 -0.654 -1.0777 -0.9861 3187975 PK04_101307 OCCCCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P10 compound treatment -1.38 -1.5583 -1.3553 -1.958 -2.1844 -1.8681 -1.981 -2.1918 -1.9325 -2.9767 -0.9889 3187974 PK04_101308 CCCCN(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c1cccs1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P11 mock treatment -3.56 -3.7383 -3.2512 -2.994 -3.2204 -2.7541 -3.278 -3.4888 -3.076 -5.2431 -0.9977 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P12 mock treatment -1.616 -1.7943 -1.5605 -1.147 -1.3734 -1.1745 -1.702 -1.9128 -1.6865 -2.5528 -0.9893 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P13 compound treatment 0.402 0.22372 0.1946 0.759 0.53263 0.4555 1.104 0.89319 0.7501 0.8084 0.8993 3069986 PK04_101309 OCCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P14 compound treatment -0.976 -1.1543 -1.0039 -1.587 -1.8134 -1.5508 -0.482 -0.69281 -0.6108 -1.8276 -0.9393 3069301 PK04_101310 CCCCCN(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c1cccs1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P15 compound treatment 0.473 0.29472 0.2563 0.532 0.30563 0.2614 0.288 0.077193 0.0681 0.3382 0.9082 3187976 PK04_101311 C[C@]12C3[C@H](OC24C=CCN(C(=O)[C@H]4N(CCCCCCO)C1=O)c5ccc(Cl)cc5)/C=C\CCCOC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P16 compound treatment -0.768 -0.94628 -0.823 -1.367 -1.5934 -1.3627 -1.044 -1.2548 -1.1063 -1.9006 -0.9804 3069301 PK04_101312 CCCCCN(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c1cccs1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P17 compound treatment 0.311 0.13272 0.1154 0.099 -0.12737 -0.1089 -0.041 -0.25181 -0.222 -0.1244 -0.4559 3187977 PK04_101313 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(CCCCCCO)[C@@H]3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P18 compound treatment -0.183 -0.36128 -0.3142 -0.878 -1.1044 -0.9445 -0.336 -0.54681 -0.4821 -1.0051 -0.9087 3069302 PK04_101314 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)C(C)(C)CO)c1cccs1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P19 compound treatment -2.281 -2.4593 -2.1389 -2.203 -2.4294 -2.0776 -2.068 -2.2788 -2.0092 -3.5944 -0.9997 3189130 PK04_101315 CC(C)(C)N(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4c(Cl)cccc4CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P20 compound treatment -2.133 -2.3113 -2.0101 -2.25 -2.4764 -2.1178 -1.914 -2.1248 -1.8734 -3.4649 -0.9988 3069302 PK04_101316 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)C(C)(C)CO)c1cccs1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P21 compound treatment -2.222 -2.4003 -2.0876 -1.91 -2.1364 -1.8271 -2.232 -2.4428 -2.1538 -3.5036 -0.9976 3189131 PK04_101317 COc1ccc(cc1)N(CC=C)C(=O)C2N(C(=O)C3C(C4OC23C=C4)C(=O)O)c5c(Cl)cccc5CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P22 compound treatment -1.065 -1.2433 -1.0813 -1.732 -1.9584 -1.6748 -1.942 -2.1528 -1.8981 -2.6871 -0.9762 3069303 PK04_101318 COc1ccc(cc1)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)C(C)(C)CO)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P23 compound treatment -0.193 -0.37128 -0.3229 -0.678 -0.90437 -0.7734 -0.748 -0.95881 -0.8454 -1.121 -0.9417 3069685 PK04_101319 OCc1cccc(Cl)c1N2C(C(=O)N(CC=C)Cc3ccccc3)C4(OC5C=C4)C(C5C(=O)O)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2101 P24 compound treatment -0.147 -0.32528 -0.2829 0.125 -0.10137 -0.0867 -0.321 -0.53181 -0.4689 -0.4841 -0.8731 3069303 PK04_101320 COc1ccc(cc1)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)C(C)(C)CO)c2cccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A01 compound treatment 1.979 1.8007 1.0706 0.785 0.55863 0.4778 1.909 1.6982 1.0469 1.4984 0.9533 3188507 BCB03_000320 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)c3ccc(o3)c4ccc(Cl)c(Cl)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A02 compound treatment -0.19 -0.36828 -0.3203 -0.514 -0.74037 -0.6332 -0.337 -0.54781 -0.483 -0.8293 -0.9662 3071186 BCB03_000321 COc1ccc(cc1)[C@H]2OC[C@@H]3CCC(=O)N23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A03 compound treatment 0.646 0.46772 0.4068 0.545 0.31863 0.2725 0.644 0.43319 0.3819 0.6127 0.9867 3070126 BCB03_000322 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)c3cc(C)c(OC)c(C)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A04 compound treatment 2.2 2.0217 1.1229 0.324 0.09763 0.0835 1.895 1.6842 1.0431 1.2987 0.8461 3071252 BCB03_000323 COc1cccc(C[C@H]2C[C@@H](CO)NC2=O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A05 compound treatment 0.494 0.31572 0.2746 0.413 0.18663 0.1596 0.091 -0.11981 -0.1056 0.1897 0.5667 3070127 BCB03_000324 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)c3ccc(OC)nc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A06 compound treatment 0.352 0.17372 0.1511 0.495 0.26863 0.2297 0.658 0.44719 0.3943 0.4475 0.931 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A07 compound treatment -0.094 -0.27228 -0.2368 -0.262 -0.48837 -0.4177 0.131 -0.079807 -0.0704 -0.4185 -0.8624 3070128 BCB03_000326 CCCCCCc1nc(Cc2cc(OC)c(OC)c(OC)c2)cc3CO[Si](C(C)C)(C(C)C)c31 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A08 compound treatment 0.5 0.32172 0.2798 0.391 0.16463 0.1408 0.268 0.057193 0.0504 0.2719 0.8572 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A09 compound treatment -0.507 -0.68528 -0.596 -0.922 -1.1484 -0.9821 -0.571 -0.78181 -0.6893 -1.3091 -0.9771 3070129 BCB03_000328 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)C3CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A10 compound treatment 3.214 3.0357 1.2982 3.195 2.9686 1.2538 2.856 2.6452 1.2476 2.1937 0.9998 3071185 BCB03_000329 COc1ccc(cc1)[C@H]2OC[C@@H]3CC4(CC=CC4)C(=O)N23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A11 compound treatment 0.206 0.027718 0.0241 0.53 0.30363 0.2597 0.525 0.31419 0.277 0.3238 0.851 3188514 BCB03_000330 CCCCCCc1nc(c2ccc(o2)c3ccc(Cl)c(Cl)c3)c(C)c4CO[Si](C(C)C)(C(C)C)c41 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A12 compound treatment 0.504 0.32572 0.2833 0.664 0.43763 0.3743 0.873 0.66219 0.5838 0.7167 0.9567 3189173 BCB03_000331 NC(=N)NCc1cn(CCc2c[nH]c3ccccc23)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A13 mock treatment 0.05 -0.12828 -0.1116 -0.201 -0.42737 -0.3655 -0.132 -0.34281 -0.3022 -0.4499 -0.9235 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A14 mock treatment 1.09 0.91172 0.7602 1.387 1.1606 0.838 0.938 0.72719 0.6412 1.2929 0.9942 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A15 compound treatment 0.289 0.11072 0.0963 0.788 0.56163 0.4803 0.893 0.68219 0.6015 0.6802 0.8768 3070178 BCB03_000332 CCCCCCc1nc(c(C)c2CO[Si](C(C)C)(C(C)C)c21)c3cc(C)c(OC)c(C)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A16 compound treatment 1.183 1.0047 0.8035 1.6 1.3736 0.9141 1.234 1.0232 0.8114 1.4601 0.9982 3071253 BCB03_000333 COC(=O)c1c(CC[C@@H](CO)NC(=O)N(C)Cc2ccccc2)oc(C(=O)OCC=C)c1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A17 compound treatment 0.511 0.33272 0.2894 0.523 0.29663 0.2537 0.388 0.17719 0.1562 0.4037 0.9721 3070179 BCB03_000334 CCCCCCc1nc(c(C)c2CO[Si](C(C)C)(C(C)C)c21)c3ccc(OC)nc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A18 compound treatment 0.176 -0.0022825 -0.002 0.318 0.09163 0.0784 0.443 0.23219 0.2047 0.1623 0.7403 3071184 BCB03_000335 COc1ccc(cc1)[C@H]2OC[C@@H]3C[C@@H](Cc4ccccc4)C(=O)N23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A19 compound treatment -0.258 -0.43628 -0.3794 -0.44 -0.66637 -0.5699 0.409 0.19819 0.1747 -0.4472 -0.6329 3070180 BCB03_000336 CCCCCCc1nc(Cc2cc(OC)c(OC)c(OC)c2)c(C)c3CO[Si](C(C)C)(C(C)C)c31 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A20 compound treatment 0.604 0.42572 0.3703 0.417 0.19063 0.163 0.221 0.010193 0.009 0.3131 0.7737 3071183 BCB03_000337 COc1ccc(cc1)[C@H]2OC[C@@H]3C[C@H](Cc4ccccc4)C(=O)N23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A21 compound treatment -0.433 -0.61128 -0.5316 0.223 -0.00337 -0.0029 -0.265 -0.47581 -0.4195 -0.5508 -0.8133 3070181 BCB03_000338 CCCCCCc1nc(C2CC2)c(C)c3CO[Si](C(C)C)(C(C)C)c31 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A22 compound treatment 0.282 0.10372 0.0902 -0.438 -0.66437 -0.5682 0.461 0.25019 0.2206 -0.1486 -0.2412 3189417 BCB03_000339 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)Cn4cc(COC2=O)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A23 compound treatment -0.042 -0.22028 -0.1916 -0.141 -0.36737 -0.3142 0.0 -0.21081 -0.1859 -0.3993 -0.9686 3188651 BCB03_000340 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)c4ccc(o4)c5ccc(Cl)c(Cl)c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 A24 compound treatment -0.453 -0.63128 -0.549 0.2 -0.02637 -0.0226 -0.16 -0.37081 -0.3269 -0.5188 -0.8113 3070196 BCB03_000341 CC(C)[C@@H](C(=O)O)n1cc(nn1)c2ccccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B01 compound treatment 0.07 -0.10828 -0.0942 0.341 0.11463 0.098 0.189 -0.021807 -0.0192 -0.0089 -0.0646 3188662 BCB03_000342 COC(=O)[C@H](Cc1ccccc1)N2CC(=C[C@@H]2[C@@H](O)Cc3ccccc3)/C=C/C4CC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B02 compound treatment 0.233 0.054718 0.0476 0.488 0.26163 0.2238 0.557 0.34619 0.3052 0.3329 0.8727 3071724 BCB03_000343 BrC1=C[C@]23COC[C@H]3C[C@@H]1[C@]4(CO4)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B03 compound treatment 4.781 4.6027 1.458 3.148 2.9216 1.2472 3.183 2.9722 1.2976 2.3111 0.9977 3188663 BCB03_000344 COC(=O)[C@H](Cc1ccccc1)N2CC(=C)[C@@H](/C=C/C=C)[C@@H]2[C@@H](O)Cc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B04 compound treatment -0.232 -0.41028 -0.3568 -0.316 -0.54237 -0.4638 -0.227 -0.43781 -0.386 -0.6967 -0.9938 3071727 BCB03_000345 C[C@]12COC[C@@]2(C=C(Br)[C@@H]3C1)C(=O)[C@@]43CO4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B05 compound treatment 1.863 1.6847 1.0402 2.446 2.2196 1.1299 2.107 1.8962 1.098 1.8869 0.9994 3070955 BCB03_000346 COC(=O)[C@H](Cc1ccccc1)N2CC(C)(OC)O[C@@H](Cc3ccccc3)[C@H]2/C=C/C4CC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B06 compound treatment -1.208 -1.3863 -1.2057 -0.948 -1.1744 -1.0043 -0.108 -0.31881 -0.2811 -1.4382 -0.9022 3071766 BCB03_000347 CCCCC[C@H]1OC[C@@]2(C=C(Br)[C@@H]3CC12)C(=O)[C@@]43CO4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B07 compound treatment 1.277 1.0987 0.8439 2.023 1.7966 1.0358 1.376 1.1652 0.8712 1.5882 0.9958 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B08 compound treatment -0.168 -0.34628 -0.3012 -0.283 -0.50937 -0.4356 0.22 0.009193 0.0081 -0.4207 -0.7943 3071767 BCB03_000349 CC1(C)OC[C@@]2(C=C(Br)[C@@H]3C[C@H]12)C(=O)[C@@]43CO4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B09 compound treatment 1.474 1.2957 0.9194 1.826 1.5996 0.9833 1.667 1.4562 0.9751 1.6615 0.9996 3188667 BCB03_000350 O[C@@H](Cc1ccccc1)[C@@H](/C=C/C2CC2)N(CC#Cc3ccccc3)Cc4ccccc4Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B10 compound treatment 0.205 0.026718 0.0232 2.083 1.8566 1.0506 0.98 0.76919 0.6782 1.0115 0.8088 3071770 BCB03_000351 BrC1=C[C@]23COCC[C@H]3C[C@@H]1[C@@]4(CO4)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B11 compound treatment -0.472 -0.65028 -0.5656 0.942 0.71563 0.612 0.101 -0.10981 -0.0968 -0.0291 -0.0347 3188668 BCB03_000352 CCC#CCN(Cc1ccccc1Br)[C@H](/C=C/c2ccccc2)[C@@H](O)Cc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B12 compound treatment -0.044 -0.22228 -0.1933 0.355 0.12863 0.11 0.198 -0.012807 -0.0113 -0.0546 -0.2452 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B13 mock treatment 0.856 0.67772 0.5894 0.833 0.60663 0.5188 0.415 0.20419 0.18 0.7438 0.9233 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B14 mock treatment 0.614 0.43572 0.3789 0.86 0.63363 0.5419 0.601 0.39019 0.344 0.7303 0.9797 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B15 compound treatment 0.495 0.31672 0.2755 1.728 1.5016 0.9546 2.349 2.1382 1.153 1.3759 0.904 3070996 BCB03_000354 O[C@@H](Cc1ccccc1)[C@@H](/C=C/c2ccccc2)N(CC#C)Cc3ccccc3Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B16 compound treatment 0.439 0.26072 0.2267 2.6 2.3736 1.1592 1.57 1.3592 0.9429 1.3445 0.8896 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B17 compound treatment 0.738 0.55972 0.4868 0.485 0.25863 0.2212 0.535 0.32419 0.2858 0.5738 0.9464 3070997 BCB03_000356 CCCC/C=C/[C@H]([C@@H](O)Cc1ccccc1)N(CC#Cc2ccccc2)Cc3ccccc3Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B18 compound treatment 0.591 0.41272 0.3589 0.143 -0.08337 -0.0713 0.203 -0.007807 -0.0069 0.1621 0.4429 3070938 BCB03_000357 CC(C)Cc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3cc(F)ccc3C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B19 compound treatment 0.207 0.028718 0.025 0.441 0.21463 0.1836 -0.047 -0.25781 -0.2273 -0.0108 -0.037 3071055 BCB03_000358 CCC#CCN(Cc1ccccc1Br)[C@H](/C=C/C2CC2)[C@@H](O)Cc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B20 compound treatment 1.475 1.2967 0.9198 0.746 0.51963 0.4444 0.628 0.41719 0.3678 1.0 0.921 3070939 BCB03_000359 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(cc3)c4ccccc4)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B21 compound treatment 0.681 0.50272 0.4372 0.296 0.06963 0.0595 0.238 0.027193 0.024 0.3007 0.6804 3188794 BCB03_000360 O[C@@H](Cc1ccccc1)[C@H](NCc2cccc(Cl)c2)/C=C/C3CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B22 compound treatment 1.409 1.2307 0.8958 3.067 2.8406 1.2355 4.346 4.1352 1.4304 2.0563 0.9831 3188531 BCB03_000361 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(Oc4ccccc4)cc3)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B23 compound treatment -0.101 -0.27928 -0.2429 0.317 0.09063 0.0775 -0.654 -0.86481 -0.7625 -0.5357 -0.6663 3188796 BCB03_000362 O[C@@H](Cc1ccccc1)[C@@H](/C=C/C2CC2)N(CC#Cc3ccccc3)Cc4cccc(Cl)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 B24 compound treatment 0.047 -0.13128 -0.1142 -0.09 -0.31637 -0.2706 0.658 0.44719 0.3943 0.0055 0.0112 3188532 BCB03_000363 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(cc3)C(F)(F)F)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C01 compound treatment 0.073 -0.10528 -0.0916 0.263 0.03663 0.0313 0.099 -0.11181 -0.0986 -0.0917 -0.6638 3070235 BCB03_000364 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)c4cc(C)c(OC)c(C)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C02 compound treatment -0.055 -0.23328 -0.2029 -0.142 -0.36837 -0.315 0.333 0.12219 0.1077 -0.2368 -0.6074 3189039 BCB03_000365 OC(=O)[C@H](Cc1ccccc1)n2cc(nn2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C03 compound treatment 0.633 0.45472 0.3955 0.732 0.50563 0.4324 0.518 0.30719 0.2708 0.6344 0.9827 3070236 BCB03_000366 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)c4ccc(OC)nc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C04 compound treatment 2.852 2.6737 1.2452 2.21 1.9836 1.0802 2.694 2.4832 1.22 2.0469 0.9981 3070086 BCB03_000367 N[C@@H](Cc1ccccc1)C(=O)NCc2cn(CCCNC(=N)N)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C05 compound treatment 1.743 1.5647 1.0063 1.782 1.5556 0.9706 2.167 1.9562 1.1124 1.7836 0.9983 3188655 BCB03_000368 CCCCCCc1nc(Cc2cc(OC)c(OC)c(OC)c2)cc3[C@@H](O[Si](C(C)C)(C(C)C)c31)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C06 compound treatment 2.426 2.2477 1.1701 0.319 0.09263 0.0792 2.285 2.0742 1.1392 1.379 0.8434 3070191 BCB03_000369 N[C@@H](Cc1ccccc1)C(=O)NCc2cn(Cc3ccccc3)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C07 compound treatment -0.315 -0.49328 -0.429 -0.152 -0.37837 -0.3236 -0.416 -0.62681 -0.5526 -0.7536 -0.9776 3188656 BCB03_000370 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)C4CC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C08 compound treatment 0.985 0.80672 0.7016 1.925 1.6986 1.0105 1.121 0.91019 0.7585 1.4264 0.987 3071180 BCB03_000371 OC(=O)[C@H](Cc1ccccc1)n2cc(nn2)c3ccccn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C09 compound treatment 0.674 0.49572 0.4311 0.296 0.06963 0.0595 0.549 0.33819 0.2982 0.4554 0.8633 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C10 compound treatment 1.397 1.2187 0.8913 1.597 1.3706 0.9131 1.194 0.98319 0.7933 1.4998 0.9982 3070134 BCB03_000373 OC(=O)[C@H](Cc1ccccc1)n2cc(nn2)C3(O)CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C11 mock treatment -0.378 -0.55628 -0.4838 -0.306 -0.53237 -0.4553 -0.84 -1.0508 -0.9265 -1.0771 -0.9448 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C12 mock treatment -0.581 -0.75928 -0.6604 -0.244 -0.47037 -0.4023 -0.798 -1.0088 -0.8894 -1.127 -0.9563 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C13 compound treatment -0.864 -1.0423 -0.9065 -0.033 -0.25937 -0.2218 -0.848 -1.0588 -0.9335 -1.1904 -0.9018 3070242 BCB03_000374 CC(C)[Si]1(OCc2cc(nc(c21)c3ccccc3)c4ccc(o4)c5ccc(Cl)c(Cl)c5)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C14 compound treatment 1.638 1.4597 0.9743 2.199 1.9726 1.0777 -0.363 -0.57381 -0.5059 0.8927 0.5802 3070089 BCB03_000375 CC(C)[C@@H](C(=O)O)n1cc(nn1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C15 mock treatment 0.657 0.47872 0.4163 0.564 0.33763 0.2887 0.54 0.32919 0.2902 0.5747 0.9841 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C16 mock treatment 0.769 0.59072 0.5138 0.66 0.43363 0.3708 0.507 0.29619 0.2611 0.6615 0.9652 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C17 compound treatment 0.299 0.12072 0.105 0.301 0.07463 0.0638 0.124 -0.086807 -0.0765 0.0533 0.368 3070245 BCB03_000376 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C18 compound treatment 1.897 1.7187 1.0493 2.242 2.0156 1.0873 0.176 -0.034807 -0.0307 1.2159 0.8045 3071179 BCB03_000377 CC(C)[C@@H](C(=O)O)n1cc(nn1)C2(O)CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C19 compound treatment -0.333 -0.51128 -0.4447 -0.811 -1.0374 -0.8872 -0.248 -0.45881 -0.4045 -1.0025 -0.9355 3070527 BCB03_000378 COc1cc(Cc2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4)cc(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C20 compound treatment 5.401 5.2227 1.5019 6.914 6.6876 1.5459 6.912 6.7012 1.5974 2.6819 0.9997 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C21 compound treatment -0.737 -0.91528 -0.796 -0.148 -0.37437 -0.3202 -0.372 -0.58281 -0.5139 -0.9411 -0.941 3070530 BCB03_000380 CC(C)[Si]1(OCc2cc(nc(c21)c3ccccc3)C4CC4)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C22 compound treatment 11.331 11.153 1.7194 44.725 44.499 1.9309 37.125 36.914 1.9649 3.242 0.9983 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C23 compound treatment 1.326 1.1477 0.8638 2.015 1.7886 1.0338 0.99 0.77919 0.687 1.4922 0.9868 3070081 BCB03_000382 CC(C)[Si]1(OCc2c1c(nc(c3ccc(o3)c4ccc(Cl)c(Cl)c4)c2C)c5ccccc5)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 C24 compound treatment 0.507 0.32872 0.2859 0.648 0.42163 0.3606 0.199 -0.011807 -0.0104 0.3672 0.7978 3189558 BCB03_000383 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cnnn4C[C@@H](Cc5ccccc5)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D01 compound treatment 0.283 0.10472 0.0911 -0.025 -0.25137 -0.215 0.337 0.12619 0.1113 -0.0073 -0.0282 3071060 BCB03_000384 O[C@@H](Cc1ccccc1)[C@H](NCc2ccccc2Br)/C=C/c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D02 compound treatment 3.295 3.1167 1.309 2.459 2.2326 1.1325 2.275 2.0642 1.137 2.066 0.9976 3070941 BCB03_000385 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc4[nH]ccc4c3)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D03 compound treatment 3.746 3.5677 1.3629 3.863 3.6366 1.3349 3.81 3.5992 1.3763 2.3522 0.9999 3188797 BCB03_000386 O[C@@H](Cc1ccccc1)[C@H]2C3C=CCCC=C3CN2Cc4cccc(Cl)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D04 compound treatment -0.23 -0.40828 -0.3551 -0.571 -0.79737 -0.6819 -0.287 -0.49781 -0.4389 -0.8521 -0.9625 3070942 BCB03_000387 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3cccc4[nH]ccc34)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D05 compound treatment 2.21 2.0317 1.1251 1.584 1.3576 0.9088 3.478 3.2672 1.3371 1.9463 0.9881 3188798 BCB03_000388 COC1(C)CN(Cc2ccccc2Br)[C@H](/C=C/c3ccccc3)[C@H](Cc4ccccc4)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D06 compound treatment 1.089 0.91072 0.7597 3.945 3.7186 1.3435 2.65 2.4392 1.2121 1.914 0.9753 3070943 BCB03_000389 CC(C)Oc1ccc(cc1)C(=O)N2CC[C@H](C2)NS(=O)(=O)c3cc(F)ccc3C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D07 compound treatment 0.764 0.58572 0.5094 0.923 0.69663 0.5958 0.976 0.76519 0.6747 1.0276 0.9936 3188799 BCB03_000390 CN1C(=O)C2C3[C@H]([C@@H](O)Cc4ccccc4)N(Cc5cccc(Cl)c5)CC3=CC(C6CC6)C2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D08 compound treatment 1.958 1.7797 1.0652 1.32 1.0936 0.8114 1.3 1.0892 0.84 1.5685 0.9922 3188537 BCB03_000391 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(Br)cc3)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D09 compound treatment -0.036 -0.21428 -0.1864 -0.407 -0.63337 -0.5417 -0.634 -0.84481 -0.7449 -0.8504 -0.905 3071066 BCB03_000392 O[C@@H](Cc1ccccc1)[C@H](N(CC#C)CC2=CCCCC2)c3ccccc3Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D10 compound treatment 1.766 1.5877 1.013 1.865 1.6386 0.9942 0.659 0.44819 0.3952 1.387 0.9414 3070952 BCB03_000393 CC(C)Cc1ccc(CN2CC[C@@H](N)C2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D11 mock treatment 0.568 0.38972 0.3389 0.607 0.38063 0.3255 0.691 0.48019 0.4234 0.6281 0.9929 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D12 mock treatment 0.191 0.012718 0.0111 0.086 -0.14037 -0.12 0.046 -0.16481 -0.1453 -0.1468 -0.7776 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D13 compound treatment 0.554 0.37572 0.3268 1.604 1.3776 0.9155 1.566 1.3552 0.9415 1.2608 0.9317 3071068 BCB03_000394 O=C(Cc1ccccc1)[C@H]2C3C=CCCC(=C3CN2Cc4ccccc4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D14 compound treatment 3.404 3.2257 1.3229 3.635 3.4086 1.3096 2.771 2.5602 1.2334 2.232 0.9995 3070953 BCB03_000395 CC(C)Cc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D15 mock treatment 1.149 0.97072 0.788 1.396 1.1696 0.8415 2.098 1.8872 1.0959 1.5735 0.9892 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D16 mock treatment -0.351 -0.52928 -0.4603 -0.57 -0.79637 -0.6811 -0.435 -0.64581 -0.5694 -0.9877 -0.9877 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D17 compound treatment -0.3 -0.47828 -0.416 -0.426 -0.65237 -0.5579 3.116 2.9052 1.288 0.1813 0.1239 3071112 BCB03_000396 O[C@@H](Cc1ccccc1)[C@H]2C3C=CCCC(=C3CN2Cc4cccc(Cl)c4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D18 compound treatment 0.953 0.77472 0.6738 1.495 1.2686 0.8781 2.203 1.9922 1.1207 1.543 0.9796 3070954 BCB03_000397 CC(C)Cc1ccc(CN2CC[C@H](C2)NC(=O)c3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D19 compound treatment 0.427 0.24872 0.2163 0.623 0.39663 0.3392 0.571 0.36019 0.3176 0.5041 0.9835 3188804 BCB03_000398 Clc1cccc(CN2CC3=CCCC=CC3[C@@H]2[C@H](Cc4ccccc4)OC(=O)C=C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D20 compound treatment 1.46 1.2817 0.9144 0.613 0.38663 0.3307 1.626 1.4152 0.9618 1.2741 0.9316 3188664 BCB03_000399 CC(C)Cc1ccc(CN2CC[C@H](C2)NC(=O)Nc3ccccc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D21 compound treatment 2.969 2.7907 1.2633 1.519 1.2926 0.8866 1.783 1.5722 1.011 1.8249 0.9891 3071454 BCB03_000400 CCC1=C2CN(Cc3ccccc3Br)[C@@H]([C@@H](O)Cc4ccccc4)C2C=CCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D22 compound treatment 1.755 1.5767 1.0098 2.148 1.9216 1.066 1.728 1.5172 0.9943 1.7726 0.9995 3188665 BCB03_000401 CC(C)Oc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3cc(F)ccc3C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D23 compound treatment 1.038 0.85972 0.7343 1.086 0.85963 0.7061 1.341 1.1302 0.857 1.3264 0.9964 3071455 BCB03_000402 CCC1=C2CN(Cc3ccccc3)[C@H](C2C=CCC1)C(=O)Cc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 D24 compound treatment 1.634 1.4557 0.9731 2.148 1.9216 1.066 1.972 1.7612 1.0639 1.7915 0.9991 3070994 BCB03_000403 CC(C)Oc1ccc(CN2CC[C@@H](C2)NS(=O)(=O)c3cc(F)ccc3C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E01 mock treatment -0.354 -0.53228 -0.4629 -0.22 -0.44637 -0.3817 -0.178 -0.38881 -0.3428 -0.6856 -0.9921 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E02 mock treatment 0.0 -0.17828 -0.1551 -0.208 -0.43437 -0.3715 -0.196 -0.40681 -0.3587 -0.5111 -0.9479 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E03 compound treatment 1.657 1.4787 0.9803 1.712 1.4856 0.9497 0.733 0.52219 0.4604 1.3801 0.9581 3189040 BCB03_000404 COc1c(C)cc(cc1C)c2nc(c3c(CO[Si]3(C(C)C)C(C)C)c2C)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E04 compound treatment 0.025 -0.15328 -0.1333 -0.039 -0.26537 -0.227 0.179 -0.031807 -0.028 -0.2242 -0.847 3189560 BCB03_000405 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cn(C[C@@H]5CCCN5C2=O)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E05 compound treatment 0.188 0.0097175 0.0085 0.035 -0.19137 -0.1637 0.074 -0.13681 -0.1206 -0.1593 -0.7826 3189041 BCB03_000406 COc1ccc(cn1)c2nc(c3c(CO[Si]3(C(C)C)C(C)C)c2C)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E06 compound treatment 2.544 2.3657 1.1925 2.569 2.3426 1.1535 2.518 2.3072 1.1873 2.0399 0.9999 3189559 BCB03_000407 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cnnn4C[C@@H]5CCCN5C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E07 compound treatment -0.087 -0.26528 -0.2307 0.264 0.03763 0.0322 0.394 0.18319 0.1615 -0.0214 -0.0754 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E08 compound treatment 0.226 0.047718 0.0415 0.198 -0.02837 -0.0243 0.126 -0.084807 -0.0748 -0.0332 -0.3737 3189043 BCB03_000409 N[C@@H](Cc1ccccc1)Cn2cc(nn2)C3(O)CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E09 mock treatment -0.982 -1.1603 -1.0091 -0.637 -0.86337 -0.7384 -0.775 -0.98581 -0.8692 -1.5107 -0.9921 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E10 mock treatment -0.366 -0.54428 -0.4734 -0.428 -0.65437 -0.5596 -0.364 -0.57481 -0.5068 -0.889 -0.9976 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E11 compound treatment 0.523 0.34472 0.2998 0.726 0.49963 0.4273 0.662 0.45119 0.3978 0.6495 0.9896 3070137 BCB03_000410 COc1c(C)cc(cc1C)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E12 compound treatment -0.022 -0.20028 -0.1742 0.452 0.22563 0.193 0.284 0.073193 0.0645 0.0481 0.1796 3070143 BCB03_000411 N[C@@H](Cc1ccccc1)Cn2cc(nn2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E13 compound treatment 0.683 0.50472 0.439 1.114 0.88763 0.7198 1.119 0.90819 0.7576 1.1064 0.9761 3189044 BCB03_000412 COc1ccc(cn1)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E14 compound treatment 0.187 0.0087175 0.0076 0.228 0.00163 0.0014 0.42 0.20919 0.1844 0.1117 0.6049 3189695 BCB03_000413 COC(=O)c1nc2oc1CC[C@@H](CO)NC(=O)N(C)Cc3cn(C[C@H](Cc4ccccc4)NC2=O)nn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E15 compound treatment 2.492 2.3137 1.1828 1.869 1.6426 0.9953 1.695 1.4842 0.984 1.8257 0.9963 3189045 BCB03_000414 CC(C)[Si]1(O[C@H](c2cc(nc(c21)c3ccccc3)C4CC4)c5ccccc5)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E16 compound treatment 0.329 0.15072 0.1311 -0.048 -0.27437 -0.2346 0.112 -0.098807 -0.0871 -0.1101 -0.3896 3071393 BCB03_000415 COC(=O)c1nc2oc1CC[C@@H](CO)NC(=O)N(C)Cc3cnnn3C[C@H](Cc4ccccc4)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E17 mock treatment 0.077 -0.10128 -0.0881 0.022 -0.20437 -0.1748 0.229 0.018193 0.016 -0.1425 -0.7257 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E18 mock treatment 0.208 0.029718 0.0258 0.029 -0.19737 -0.1688 0.39 0.17919 0.158 0.0087 0.0373 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E19 compound treatment 0.034 -0.14428 -0.1255 0.611 0.38463 0.3289 0.914 0.70319 0.62 0.4754 0.6668 3189046 BCB03_000416 CC(C)[Si]1(OCc2cc(nc(CCc3ccccc3)c21)c4ccc(o4)c5ccc(Cl)c(Cl)c5)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E20 compound treatment 0.417 0.23872 0.2076 0.551 0.32463 0.2776 0.473 0.26219 0.2312 0.4136 0.9927 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E21 compound treatment 0.42 0.24172 0.2102 0.043 -0.18337 -0.1568 0.383 0.17219 0.1518 0.1185 0.391 3189047 BCB03_000418 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E22 compound treatment 0.802 0.62372 0.5425 1.064 0.83763 0.695 0.9 0.68919 0.6076 1.0653 0.9949 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E23 compound treatment 0.592 0.41372 0.3598 0.536 0.30963 0.2648 0.552 0.34119 0.3008 0.5343 0.992 3189169 BCB03_000420 COc1ccc(cn1)c2cc3CO[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 E24 compound treatment 3.195 3.0167 1.2957 2.976 2.7496 1.2219 4.327 4.1162 1.4286 2.2783 0.9979 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F01 mock treatment 0.235 0.056718 0.0493 0.268 0.04163 0.0356 0.129 -0.081807 -0.0721 0.0074 0.0783 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F02 mock treatment 0.552 0.37372 0.325 0.68 0.45363 0.388 0.49 0.27919 0.2462 0.5538 0.9839 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F03 compound treatment 1.275 1.0967 0.8431 1.119 0.89263 0.7222 2.113 1.9022 1.0995 1.5385 0.9847 3071456 BCB03_000422 C/C=C\[C@@H](NCc1ccccc1Br)[C@@H](O)Cc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F04 compound treatment 6.726 6.5477 1.5748 1.622 1.3956 0.9214 3.135 2.9242 1.2907 2.1863 0.9783 3070995 BCB03_000423 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc4OCOc4c3)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F05 compound treatment 1.818 1.6397 1.0278 3.523 3.2966 1.2963 2.827 2.6162 1.2428 2.0594 0.9953 3071457 BCB03_000424 CC(=CCN[C@H](CO)c1ccccc1)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F06 compound treatment 4.16 3.9817 1.405 4.965 4.7386 1.4328 0.821 0.61019 0.538 1.949 0.9381 2133134 BCB03_000425 CCCCC(=O)N(CCN1CCOCC1)[C@@H]2CC(=C[C@H](Oc3c(I)cc(CO)cc3OC)[C@H]2O)C(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F07 compound treatment 0.734 0.55572 0.4833 0.231 0.00463 0.004 1.346 1.1352 0.8591 0.7773 0.7886 3071458 BCB03_000426 CC(=CCN(CC#C)[C@H](CO)c1ccccc1)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F08 compound treatment 0.491 0.31272 0.272 1.538 1.3116 0.8932 0.533 0.32219 0.2841 0.8367 0.8573 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F09 mock treatment 0.089 -0.089282 -0.0777 0.098 -0.12837 -0.1098 -0.287 -0.49781 -0.4389 -0.3616 -0.7878 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F10 mock treatment -0.039 -0.21728 -0.189 0.485 0.25863 0.2212 0.849 0.63819 0.5627 0.3435 0.5422 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F11 compound treatment 2.0 1.8217 1.0759 2.612 2.3856 1.1613 1.772 1.5612 1.0077 1.8734 0.9983 3187737 BCB03_000428 CC(=CCN(CC#Cc1ccccc1)[C@H](CO)c2ccccc2)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F12 compound treatment 3.459 3.2807 1.3297 2.991 2.7646 1.2242 2.283 2.0722 1.1387 2.132 0.998 3188671 BCB03_000429 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCCc3c[nH]c4ccccc34)[C@@H]2O)C(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F13 compound treatment -0.06 -0.23828 -0.2072 0.283 0.05663 0.0484 0.45 0.23919 0.2109 0.0301 0.1004 3071460 BCB03_000430 O=C1OC[C@@H](c2ccccc2)n3cc(/C=C/c4ccccc4)cc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F14 compound treatment 2.333 2.1547 1.1514 3.174 2.9476 1.2508 2.917 2.7062 1.2575 2.1129 0.9992 2129060 BCB03_000431 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCC3CCCCC3)[C@@H]2O)C(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F15 compound treatment 1.963 1.7847 1.0665 -0.007 -0.23337 -0.1996 0.726 0.51519 0.4542 0.7628 0.6485 3071461 BCB03_000432 CC(=C)C/1CN([C@H](CO)c2ccccc2)C(=O)\C1=C/c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F16 compound treatment 0.956 0.77772 0.6764 1.08 0.85363 0.7031 1.16 0.94919 0.7774 1.2453 0.9982 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F17 mock treatment 0.284 0.10572 0.0919 0.898 0.67163 0.5744 0.57 0.35919 0.3167 0.5676 0.8569 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F18 mock treatment 0.032 -0.14628 -0.1272 1.038 0.81163 0.6817 0.395 0.18419 0.1624 0.4139 0.5811 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F19 compound treatment 1.295 1.1167 0.8513 0.486 0.25963 0.222 1.227 1.0162 0.8083 1.0864 0.9093 3071462 BCB03_000434 OCC(/C=C/c1ccccc1)N(CC#C)C(C(=O)O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F20 compound treatment 1.494 1.3157 0.9265 1.55 1.3236 0.8973 1.771 1.5602 1.0074 1.6346 0.9988 2129061 BCB03_000435 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NC3CCCCCC3)[C@@H]2O)C(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F21 compound treatment -0.767 -0.94528 -0.8221 -0.229 -0.45537 -0.3894 -0.531 -0.74181 -0.654 -1.0771 -0.9614 3071463 BCB03_000436 C/C=C/CN([C@H](CO[Si](C)(C)C(C)(C)C)c1ccccc1)C(=O)C#Cc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F22 compound treatment 2.287 2.1087 1.1418 2.427 2.2006 1.1261 2.389 2.1782 1.1614 1.9799 0.9999 2129067 BCB03_000437 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCc3ccccc3F)[C@@H]2O)C(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F23 compound treatment 1.216 1.0377 0.818 2.497 2.2706 1.1399 1.689 1.4782 0.9822 1.6974 0.9911 3071464 BCB03_000438 O=C1OC[C@H](N(CC#C)C1/C=C/c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 F24 compound treatment 1.85 1.6717 1.0366 1.534 1.3076 0.8918 2.467 2.2562 1.1772 1.7931 0.9937 2129068 BCB03_000439 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCc3ccc(F)cc3)[C@@H]2O)C(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G01 compound treatment 1.068 0.88972 0.7494 0.327 0.10063 0.0861 0.693 0.48219 0.4251 0.7278 0.8405 3189170 BCB03_000440 COc1cc(Cc2cc3CO[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)cc(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G02 compound treatment 2.471 2.2927 1.1788 4.177 3.9506 1.3665 3.676 3.4652 1.361 2.2553 0.9978 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G03 mock treatment 0.333 0.15472 0.1346 0.574 0.34763 0.2973 0.44 0.22919 0.2021 0.366 0.9535 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G04 mock treatment -0.814 -0.99228 -0.863 -0.054 -0.28037 -0.2398 -0.478 -0.68881 -0.6073 -0.9873 -0.9124 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G05 compound treatment 0.051 -0.12728 -0.1107 -0.264 -0.49037 -0.4194 -0.043 -0.25381 -0.2238 -0.4352 -0.8918 3189171 BCB03_000442 CC(C)[Si]1(OCc2cc(nc(CCc3ccccc3)c21)C4CC4)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G06 compound treatment 0.512 0.33372 0.2902 0.718 0.49163 0.4205 0.023 -0.18781 -0.1656 0.3147 0.586 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G07 compound treatment -0.147 -0.32528 -0.2829 0.046 -0.18037 -0.1543 -0.108 -0.31881 -0.2811 -0.4147 -0.9698 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G08 compound treatment 0.57 0.39172 0.3407 0.775 0.54863 0.4692 0.766 0.55519 0.4895 0.7502 0.9886 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G09 compound treatment 1.463 1.2847 0.9155 0.21 -0.01637 -0.014 1.859 1.6482 1.033 1.1169 0.8091 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G10 compound treatment 1.487 1.3087 0.924 1.852 1.6256 0.9906 2.734 2.5232 1.227 1.8138 0.9924 3187593 BCB03_000447 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cnnn4C[C@@H](Cc5ccccc5)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G11 compound treatment 0.509 0.33072 0.2876 0.251 0.02463 0.0211 0.592 0.38119 0.3361 0.3723 0.8406 3189287 BCB03_000448 COc1c(C)cc(cc1C)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G12 compound treatment 1.552 1.3737 0.9463 1.75 1.5236 0.9612 1.295 1.0842 0.8379 1.5851 0.9982 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G13 compound treatment 0.765 0.58672 0.5103 0.605 0.37863 0.3238 0.813 0.60219 0.5309 0.7881 0.9797 3189288 BCB03_000450 COc1ccc(cn1)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G14 compound treatment 2.829 2.6507 1.2415 3.161 2.9346 1.249 3.966 3.7552 1.3931 2.2422 0.9986 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G15 compound treatment 0.237 0.058718 0.0511 -0.894 -1.1204 -0.9582 0.888 0.67719 0.5971 -0.179 -0.1584 3189289 BCB03_000452 COc1cc(Cc2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)c5ccccc5)cc(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G16 compound treatment 0.517 0.33872 0.2946 0.287 0.06063 0.0519 0.752 0.54119 0.4772 0.4755 0.8443 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G17 compound treatment -0.453 -0.63128 -0.549 -0.025 -0.25137 -0.215 -0.077 -0.28781 -0.2538 -0.5876 -0.9154 3189171 BCB03_000454 CC(C)[Si]1(OCc2cc(nc(CCc3ccccc3)c21)C4CC4)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G18 compound treatment 0.19 0.011718 0.0102 1.212 0.98563 0.7654 0.345 0.13419 0.1183 0.5161 0.6663 3189290 BCB03_000455 COc1ccc(cc1)[C@H]2OC[C@@H]3CC(CC=C)(CC=C)C(=O)N23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G19 mock treatment -0.713 -0.89128 -0.7752 0.049 -0.17737 -0.1517 -0.06 -0.27081 -0.2388 -0.673 -0.8156 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G20 mock treatment 2.495 2.3167 1.1833 3.593 3.3666 1.3046 3.516 3.3052 1.3418 2.2111 0.9986 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G21 compound treatment -0.434 -0.61228 -0.5325 -0.221 -0.44737 -0.3826 -0.27 -0.48081 -0.4239 -0.7731 -0.9901 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G22 compound treatment 2.258 2.0797 1.1356 4.23 4.0036 1.3715 3.679 3.4682 1.3614 2.2335 0.9965 3071255 BCB03_000457 NC(=N)NCC#C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G23 compound treatment -0.503 -0.68128 -0.5925 -0.534 -0.76037 -0.6503 -0.438 -0.64881 -0.572 -1.0478 -0.9985 3188910 BCB03_000458 CC(C)[Si]1(OCc2cc(nc(c21)c3ccc(Oc4ccccc4)cc3)c5ccc(o5)c6ccc(Cl)c(Cl)c6)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 G24 compound treatment 0.809 0.63072 0.5485 1.087 0.86063 0.7066 1.147 0.93619 0.7712 1.1699 0.9906 3189419 BCB03_000459 OC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H01 compound treatment 0.019 -0.15928 -0.1385 0.644 0.41763 0.3572 0.684 0.47319 0.4172 0.3671 0.6481 3071464 BCB03_000460 O=C1OC[C@H](N(CC#C)C1/C=C/c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H02 compound treatment 4.077 3.8987 1.3971 2.588 2.3616 1.157 1.439 1.2282 0.8956 1.9916 0.9845 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H03 mock treatment 1.603 1.4247 0.9631 1.759 1.5326 0.9639 1.923 1.7122 1.0508 1.7192 0.9991 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H04 mock treatment -0.112 -0.29028 -0.2525 -0.439 -0.66537 -0.569 -0.382 -0.59281 -0.5227 -0.7761 -0.9547 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H05 compound treatment 1.039 0.86072 0.7348 0.919 0.69263 0.5924 2.858 2.6472 1.248 1.4868 0.9502 3071517 BCB03_000462 CC(=C)C1C(=C)CN([C@H](CO)c2ccccc2)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H06 compound treatment 1.626 1.4477 0.9705 1.434 1.2076 0.8559 2.031 1.8202 1.0792 1.6775 0.9956 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H07 compound treatment 2.845 2.6667 1.2441 3.0 2.7736 1.2256 2.404 2.1932 1.1645 2.0982 0.9996 3187880 BCB03_000464 CC(C)(C)OC(=O)N(CC#C)[C@H](CO)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H08 compound treatment 3.573 3.3947 1.3434 2.614 2.3876 1.1617 3.536 3.3252 1.3443 2.2224 0.9978 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H09 compound treatment 2.422 2.2437 1.1693 1.526 1.2996 0.889 1.519 1.3082 0.925 1.7224 0.9923 3071519 BCB03_000466 CC(=CCN([C@H](CO)c1ccccc1)C(=O)C#Cc2ccccc2)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H10 compound treatment 0.657 0.47872 0.4163 1.975 1.7486 1.0236 0.731 0.52019 0.4586 1.0962 0.9162 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H11 compound treatment -0.107 -0.28528 -0.2481 -0.008 -0.23437 -0.2004 0.507 0.29619 0.2611 -0.1082 -0.2625 3071520 BCB03_000468 OC[C@@H](N(C/C=C/c1ccccc1)CC#C)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H12 compound treatment 4.029 3.8507 1.3924 2.23 2.0036 1.0847 3.444 3.2332 1.3328 2.1996 0.9945 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H13 compound treatment 0.063 -0.11528 -0.1003 -0.504 -0.73037 -0.6246 -0.313 -0.52381 -0.4618 -0.6852 -0.8747 3071521 BCB03_000470 CC(C)(C)[Si](C)(C)OC[C@@H](N(C/C=C/c1ccccc1)CC#C)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H14 compound treatment 5.392 5.2137 1.5013 4.684 4.4576 1.411 3.433 3.2222 1.3314 2.4501 0.9988 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H15 compound treatment 4.83 4.6517 1.4618 3.727 3.5006 1.32 7.551 7.3402 1.6252 2.5444 0.9964 3071522 BCB03_000472 O=C1OC[C@H](N2CC(=CC21)/C=C/c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H16 compound treatment -0.476 -0.65428 -0.569 -0.814 -1.0404 -0.8897 -0.351 -0.56181 -0.4953 -1.1282 -0.9671 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H17 compound treatment 1.133 0.95472 0.7806 0.479 0.25263 0.2161 1.902 1.6912 1.045 1.1788 0.8915 3071523 BCB03_000474 OCC(/C=C/c1ccccc1)N(CC#C)Cc2ccccc2Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H18 compound treatment 5.277 5.0987 1.4937 4.372 4.1456 1.3845 8.075 7.8642 1.6455 2.6118 0.9975 2133224 BCB03_000475 CCCCC(=O)N(Cc1ccccc1F)[C@@H]2CC(=C[C@H](Oc3c(I)cc(CO)cc3OC)[C@H]2O)C(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H19 mock treatment 0.219 0.040718 0.0354 0.358 0.13163 0.1126 0.34 0.12919 0.1139 0.1512 0.9219 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H20 mock treatment 0.011 -0.16728 -0.1455 0.187 -0.03937 -0.0337 0.337 0.12619 0.1113 -0.0392 -0.2105 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H21 compound treatment 1.615 1.4367 0.967 1.514 1.2876 0.8848 1.602 1.3912 0.9538 1.6198 0.9993 3071524 BCB03_000476 OCC1C=C(CN1Cc2ccccc2Br)/C=C/c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H22 compound treatment 1.379 1.2007 0.8845 6.568 6.3416 1.5295 6.51 6.2992 1.5778 2.3047 0.9729 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H23 compound treatment 1.194 1.0157 0.8084 1.608 1.3816 0.9168 1.358 1.1472 0.8639 1.4948 0.9987 3414064 BCB03_000478 O=S1(=O)N2CCC[C@@H]2[C@@H](Oc3ccccc31)C#C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 H24 compound treatment 10.19 10.012 1.693 2.5 2.2736 1.1404 8.657 8.4462 1.6658 2.5976 0.9859 2128988 BCB03_000479 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H]3O[C@@H]32)C(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I01 compound treatment 0.58 0.40172 0.3494 0.744 0.51763 0.4427 0.758 0.54719 0.4825 0.7358 0.9915 3070742 BCB03_000480 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccc(Oc5ccccc5)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I02 compound treatment 0.146 -0.032282 -0.0281 1.035 0.80863 0.6801 1.433 1.2222 0.8933 0.8922 0.7944 3189420 BCB03_000481 COc1ccc(cc1)[C@H]2OC[C@@H]3C[C@](Cc4ccccc4)(C(=O)OCC=C)C(=O)N23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I03 compound treatment 1.047 0.86872 0.7389 0.8 0.57363 0.4906 0.604 0.39319 0.3467 0.91 0.9556 3070750 BCB03_000482 COc1ccc(cn1)c2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccc(Oc5ccccc5)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I04 compound treatment 0.031 -0.14728 -0.1281 0.2 -0.02637 -0.0226 0.462 0.25119 0.2215 0.0409 0.1592 1035256 BCB03_000483 C#CCNCc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I05 mock treatment 0.241 0.062718 0.0545 -0.152 -0.37837 -0.3236 0.345 0.13419 0.1183 -0.087 -0.2495 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I06 mock treatment 0.181 0.0027175 0.0024 0.308 0.08163 0.0698 0.164 -0.046807 -0.0413 0.0178 0.2199 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I07 compound treatment 0.447 0.26872 0.2337 1.486 1.2596 0.8749 0.547 0.33619 0.2964 0.8112 0.8513 3188915 BCB03_000484 CC(C)[Si]1(OCc2cc(nc(c21)c3ccc(Oc4ccccc4)cc3)C5CC5)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I08 compound treatment 1.241 1.0627 0.8288 1.314 1.0876 0.8089 1.479 1.2682 0.9105 1.4712 0.9987 3071258 BCB03_000485 CC(C)[C@H](N=[N+]=[N-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I09 compound treatment 0.976 0.79772 0.6938 1.08 0.85363 0.7031 0.841 0.63019 0.5556 1.1273 0.9947 3070808 BCB03_000486 CC(C)[Si]1(O[C@H](c2cc(nc(c21)c3ccc(Oc4ccccc4)cc3)C5CC5)c6ccccc6)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I10 compound treatment 2.364 2.1857 1.1577 2.777 2.5506 1.1901 2.386 2.1752 1.1608 2.0257 0.9999 3189550 BCB03_000487 COc1cccc(C[C@]2(C[C@@H](CO)NC2=O)C(=O)OCc3ccccc3)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I11 compound treatment 0.426 0.24772 0.2154 0.455 0.22863 0.1955 0.358 0.14719 0.1298 0.3122 0.98 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I12 compound treatment 1.381 1.2027 0.8852 1.113 0.88663 0.7193 1.519 1.3082 0.925 1.4605 0.9945 3189551 BCB03_000489 COc1cccc(C[C@@]2(C[C@@H](CO)NC2=O)C(=O)OCc3ccccc3)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I13 compound treatment -0.744 -0.92228 -0.8021 -0.849 -1.0754 -0.9197 -0.637 -0.84781 -0.7475 -1.4256 -0.9962 3070690 BCB03_000490 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)C(=C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I14 compound treatment -0.41 -0.58828 -0.5116 -0.437 -0.66337 -0.5673 -0.341 -0.55181 -0.4865 -0.9038 -0.9979 3071267 BCB03_000491 CN(C)S(=O)(=O)NCC#C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I15 compound treatment 2.088 1.9097 1.0972 3.24 3.0136 1.2599 2.625 2.4142 1.2075 2.0581 0.9984 3071259 BCB03_000492 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#Cc4ccccc4)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I16 compound treatment 26.711 26.533 1.8898 25.613 25.387 1.848 15.772 15.561 1.8143 3.2055 0.9999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I17 compound treatment 1.277 1.0987 0.8439 -0.054 -0.28037 -0.2398 1.246 1.0352 0.8167 0.8203 0.6844 3071266 BCB03_000494 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#CCCc4ccccc4)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I18 compound treatment 2.286 2.1077 1.1415 2.877 2.6506 1.2065 4.057 3.8462 1.4025 2.1653 0.9961 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I19 compound treatment -0.535 -0.71328 -0.6204 -1.012 -1.2384 -1.0591 -0.714 -0.92481 -0.8154 -1.4404 -0.9775 3189415 BCB03_000496 CCCCCCC#C[Si](O[C@@H](C#C)c1ccccc1)(C(C)C)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I20 compound treatment 0.694 0.51572 0.4485 1.265 1.0386 0.7885 0.598 0.38719 0.3414 0.9113 0.9402 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I21 mock treatment -0.671 -0.84928 -0.7386 -0.191 -0.41737 -0.3569 -0.51 -0.72081 -0.6355 -0.9994 -0.9631 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I22 mock treatment 0.264 0.085718 0.0745 0.473 0.24663 0.2109 0.384 0.17319 0.1527 0.253 0.934 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I23 compound treatment -1.404 -1.5823 -1.3761 -1.24 -1.4664 -1.2541 -1.146 -1.3568 -1.1963 -2.2092 -0.9983 3189416 BCB03_000498 CCCCCCC#C[Si](OCC#CC)(C(C)C)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 I24 compound treatment 0.948 0.76972 0.6694 2.786 2.5596 1.1916 1.873 1.6622 1.037 1.6732 0.9753 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J01 compound treatment 0.234 0.055718 0.0485 0.092 -0.13437 -0.1149 0.228 0.017193 0.0152 -0.0296 -0.2357 3071594 BCB03_000500 O=S1(=O)N2CCC[C@H]2[C@H](Oc3ccccc31)C#C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J02 compound treatment 2.786 2.6077 1.2346 1.964 1.7376 1.0208 2.331 2.1202 1.1492 1.9656 0.997 3187871 BCB03_000501 OCCNC(=O)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@@H](C1)N(Cc3ccco3)C(=O)Cc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J03 compound treatment 2.494 2.3157 1.1832 1.288 1.0616 0.7982 1.199 0.98819 0.7956 1.6032 0.9812 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J04 compound treatment 1.533 1.3547 0.9399 1.262 1.0356 0.7872 1.263 1.0522 0.8242 1.473 0.9971 2129008 BCB03_000503 OCCNC(=O)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@@H](C1)NCc3ccc(F)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J05 mock treatment 0.329 0.15072 0.1311 0.843 0.61663 0.5274 -0.071 -0.28181 -0.2485 0.2367 0.3961 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J06 mock treatment 1.358 1.1797 0.8764 1.286 1.0596 0.7973 0.435 0.22419 0.1977 1.0804 0.8995 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J07 compound treatment 0.243 0.064718 0.0563 0.548 0.32163 0.2751 0.505 0.29419 0.2594 0.3411 0.8923 3071528 BCB03_000504 CCOC(=O)[C@H]1CC=C2CC1C(=O)N3CCC[C@@H]3[C@@H]2O[Si](C)(C)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J08 compound treatment 1.766 1.5877 1.013 1.682 1.4556 0.9405 1.817 1.6062 1.021 1.7173 0.9993 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J09 compound treatment 1.186 1.0077 0.8048 1.054 0.82763 0.6899 1.705 1.4942 0.9872 1.433 0.9892 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J10 compound treatment 0.579 0.40072 0.3485 0.16 -0.06637 -0.0568 0.013 -0.19781 -0.1744 0.0677 0.172 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J11 compound treatment 0.39 0.21172 0.1841 0.207 -0.01937 -0.0166 -0.11 -0.32081 -0.2828 -0.0666 -0.197 3071527 BCB03_000508 CCOC(=O)[C@@H]1CC=C2CC1C(=O)N3CCC[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J12 compound treatment 1.577 1.3987 0.9547 1.451 1.2246 0.8622 2.42 2.2092 1.1678 1.7231 0.9918 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J13 compound treatment 1.209 1.0307 0.815 4.196 3.9696 1.3683 1.683 1.4722 0.9802 1.8265 0.9767 3071654 BCB03_000510 [O-][N+](=O)c1ccccc1S(=O)(=O)N2CCC[C@@H]2[C@H]3OCC=C3C(=C)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J14 compound treatment 2.602 2.4237 1.203 2.419 2.1926 1.1245 3.121 2.9102 1.2887 2.0879 0.9985 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J15 compound treatment -1.431 -1.6093 -1.3996 0.713 0.48663 0.4162 -0.804 -1.0148 -0.8947 -1.0844 -0.6332 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-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J16 compound treatment -0.375 -0.55328 -0.4812 0.327 0.10063 0.0861 -0.225 -0.43581 -0.3842 -0.45 -0.7237 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J17 compound treatment 1.587 1.4087 0.9579 3.633 3.4066 1.3093 2.48 2.2692 1.1798 1.9902 0.9921 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-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J18 compound treatment 2.298 2.1197 1.1441 2.439 2.2126 1.1285 0.707 0.49619 0.4375 1.5647 0.9395 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J19 compound treatment 1.266 1.0877 0.8394 2.188 1.9616 1.0752 2.26 2.0492 1.1336 1.7599 0.9923 3188138 BCB03_000516 Cc1ccc(cc1)S(=O)(=O)N(CCC=C)CC#C[C@H]2Oc3ccccc3S(=O)(=O)N4CCC[C@@H]24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J20 compound treatment 2.773 2.5947 1.2324 4.083 3.8566 1.3574 2.337 2.1262 1.1504 2.1595 0.9977 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J21 mock treatment -0.084 -0.26228 -0.2281 0.071 -0.15537 -0.1329 0.092 -0.11881 -0.1047 -0.2689 -0.9468 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J22 mock treatment 1.201 1.0227 0.8115 1.483 1.2566 0.8738 1.456 1.2452 0.902 1.4938 0.999 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J23 compound treatment 5.956 5.7777 1.5353 5.507 5.2806 1.4702 3.95 3.7392 1.3914 2.5385 0.9992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 J24 compound treatment 1.866 1.6877 1.041 1.915 1.6886 1.0078 2.733 2.5222 1.2268 1.8912 0.9961 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K01 compound treatment -0.698 -0.87628 -0.7621 -0.746 -0.97237 -0.8316 -1.237 -1.4478 -1.2765 -1.6571 -0.9728 3071254 BCB03_000520 CC(C)[Si](O[C@@H](C#C)c1ccccc1)(C#Cc2ccccc2)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K02 compound treatment 5.394 5.2157 1.5015 4.762 4.5356 1.4173 7.304 7.0932 1.6148 2.6175 0.9986 3220747 BCB03_000521 COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCCC2)oc(C(=O)Cc3ccccc3)c1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K03 compound treatment 0.227 0.048718 0.0424 -0.135 -0.36137 -0.3091 -1.173 -1.3838 -1.2201 -0.8584 -0.6816 3189418 BCB03_000522 CC#CCO[Si](C#Cc1ccccc1)(C(C)C)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K04 compound treatment 2.303 2.1247 1.1451 1.625 1.3986 0.9223 3.882 3.6712 1.3841 1.9928 0.9868 3220749 BCB03_000523 COC(=O)c1c(CC[C@@H](CO)NC(=O)NCC(C)C)oc(C(=O)Cc2ccccc2)c1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K05 compound treatment 0.258 0.079718 0.0693 -0.221 -0.44737 -0.3826 -0.324 -0.53481 -0.4715 -0.4531 -0.7414 3071256 BCB03_000524 CC(C)[Si](O[C@@H](C#C)c1ccccc1)(C#Cc2ccc(Oc3ccccc3)cc2)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K06 compound treatment 2.094 1.9157 1.0987 3.794 3.5676 1.3275 1.798 1.5872 1.0154 1.987 0.9935 3220751 BCB03_000525 COC(=O)c1c(CC[C@@H](CO)NC(=O)Nc2ccc(OC)cc2)oc(C(=O)Cc3ccccc3)c1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K07 mock treatment -0.039 -0.21728 -0.189 0.071 -0.15537 -0.1329 -1.065 -1.2758 -1.1249 -0.8353 -0.7274 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K08 mock treatment 1.07 0.89172 0.7504 1.486 1.2596 0.8749 1.702 1.4912 0.9862 1.5077 0.9939 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K09 compound treatment -0.391 -0.56928 -0.4951 -0.828 -1.0544 -0.9017 -0.34 -0.55081 -0.4856 -1.0868 -0.9554 3071257 BCB03_000526 CC[C@@H](O[Si](C#Cc1ccc(Oc2ccccc2)cc1)(C(C)C)C(C)C)C#C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K10 compound treatment 3.117 2.9387 1.2848 5.577 5.3506 1.4746 4.041 3.8302 1.4008 2.4019 0.9984 3220772 BCB03_000527 COC(=O)c1c(CC[C@@H](CO)NC(=O)NCCc2c[nH]c3ccccc23)oc(C(=O)Cc4ccccc4)c1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K11 compound treatment -0.795 -0.97328 -0.8465 -0.665 -0.89137 -0.7623 -0.873 -1.0838 -0.9556 -1.4805 -0.9957 3189421 BCB03_000528 CC(C)[Si](Oc1ccccc1Br)(C#CCCCC#N)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K12 compound treatment 1.979 1.8007 1.0706 2.306 2.0796 1.1012 1.825 1.6142 1.0233 1.8447 0.9995 3220775 BCB03_000529 COC(=O)c1c(CC[C@@H](CO)NC(=O)Nc2nc[nH]n2)oc(C(=O)Cc3ccccc3)c1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K13 compound treatment 2.976 2.7977 1.2643 3.85 3.6236 1.3335 2.97 2.7592 1.2659 2.2307 0.9997 3189422 BCB03_000530 CC[C@@H](O[Si](C#CCCCC#N)(C(C)C)C(C)C)C#C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K14 compound treatment 1.54 1.3617 0.9423 3.693 3.4666 1.3162 3.345 3.1342 1.3199 2.066 0.9892 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K15 mock treatment -0.448 -0.62628 -0.5447 0.249 0.02263 0.0194 -1.058 -1.2688 -1.1187 -0.9492 -0.7628 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K16 mock treatment 0.46 0.28172 0.245 0.348 0.12163 0.104 0.862 0.65119 0.5741 0.533 0.8422 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K17 compound treatment 0.775 0.59672 0.519 1.204 0.97763 0.7618 0.667 0.45619 0.4022 0.9717 0.9662 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K18 compound treatment 2.752 2.5737 1.2289 3.146 2.9196 1.2469 3.025 2.8142 1.2744 2.1652 0.9999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K19 compound treatment 0.427 0.24872 0.2163 0.287 0.06063 0.0519 -0.255 -0.46581 -0.4107 -0.0823 -0.1762 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K20 compound treatment 4.214 4.0357 1.4101 6.151 5.9246 1.508 5.686 5.4752 1.5315 2.569 0.9994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K21 compound treatment 1.087 0.90872 0.7587 1.093 0.86663 0.7095 0.712 0.50119 0.4419 1.1028 0.9769 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K22 compound treatment 3.631 3.4527 1.3501 6.789 6.5626 1.5401 6.763 6.5522 1.5903 2.5868 0.9976 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K23 mock treatment -0.689 -0.86728 -0.7543 -0.254 -0.48037 -0.4108 -1.123 -1.3338 -1.176 -1.3516 -0.9282 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 K24 mock treatment 0.696 0.51772 0.4503 0.614 0.38763 0.3315 0.462 0.25119 0.2215 0.5792 0.9631 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L01 compound treatment 1.344 1.1657 0.8709 2.936 2.7096 1.2157 2.71 2.4992 1.2228 1.9107 0.9891 3071655 BCB03_000538 CN1C(=O)C2CC=C(CC2C1=O)C3=CCO[C@@H]3[C@H]4CCCN4S(=O)(=O)c5ccccc5[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L02 compound treatment 2.531 2.3527 1.1901 1.814 1.5876 0.9799 2.254 2.0432 1.1323 1.9066 0.9968 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L03 compound treatment 2.83 2.6517 1.2417 -0.148 -0.37437 -0.3202 2.243 2.0322 1.1298 1.1844 0.693 3188141 BCB03_000540 C=CC(=C)[C@H]1Oc2ccccc2S(=O)(=O)N3CCC[C@@H]13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L04 compound treatment 0.621 0.44272 0.385 -0.435 -0.66137 -0.5656 -0.305 -0.51581 -0.4548 -0.3668 -0.4465 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L05 compound treatment 0.57 0.39172 0.3407 0.737 0.51063 0.4367 0.964 0.75319 0.6641 0.8322 0.9624 3071592 BCB03_000542 CN1C(=O)C2CC=C(CC2C1=O)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L06 compound treatment 0.359 0.18072 0.1572 0.169 -0.05737 -0.0491 1.403 1.1922 0.8818 0.5715 0.6371 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L07 mock treatment -0.095 -0.27328 -0.2377 -0.149 -0.37537 -0.321 -0.319 -0.52981 -0.4671 -0.5923 -0.9636 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L08 mock treatment -0.653 -0.83128 -0.723 -0.022 -0.24837 -0.2124 0.156 -0.054807 -0.0483 -0.5679 -0.7522 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L09 compound treatment 2.619 2.4407 1.2061 2.245 2.0186 1.088 1.763 1.5522 1.005 1.9047 0.9972 3071592 BCB03_000544 CN1C(=O)C2CC=C(CC2C1=O)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L10 compound treatment 1.042 0.86372 0.7364 3.79 3.5636 1.327 3.997 3.7862 1.3963 1.9974 0.9686 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L11 compound treatment 1.674 1.4957 0.9855 1.463 1.2366 0.8666 1.446 1.2352 0.8982 1.5879 0.9985 3071581 BCB03_000546 O=C1C2CC=C(CC2C(=O)c3ccccc13)[C@H]4Oc5ccccc5S(=O)(=O)N6CCC[C@@H]46 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L12 compound treatment 13.696 13.518 1.7633 8.797 8.5706 1.6173 14.615 14.404 1.7978 2.9898 0.999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L13 compound treatment 5.081 4.9027 1.4802 3.323 3.0966 1.271 1.802 1.5912 1.0166 2.1754 0.9888 3071582 BCB03_000548 O=C1c2ccccc2C(=O)c3cc(ccc13)[C@H]4Oc5ccccc5S(=O)(=O)N6CCC[C@@H]46 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L14 compound treatment 1.087 0.90872 0.7587 0.574 0.34763 0.2973 0.374 0.16319 0.1439 0.6927 0.8372 3188524 BCB03_000549 CC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2n4n(C1)c(=O)n(c5ccccc5)c4=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L15 mock treatment 0.896 0.71772 0.6242 0.303 0.07663 0.0655 0.914 0.70319 0.62 0.7562 0.8571 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L16 mock treatment 1.018 0.83972 0.7241 -0.209 -0.43537 -0.3723 0.377 0.16619 0.1465 0.2877 0.3477 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L17 compound treatment 0.926 0.74772 0.6503 0.118 -0.10837 -0.0927 1.254 1.0432 0.8202 0.7955 0.757 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L18 compound treatment 3.263 3.0847 1.3048 1.698 1.4716 0.9454 2.504 2.2932 1.1845 1.9831 0.9916 3188525 BCB03_000551 COCC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2n4n(C1)c(=O)n(c5ccccc5)c4=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L19 compound treatment 1.133 0.95472 0.7806 0.868 0.64163 0.5487 0.389 0.17819 0.1571 0.8582 0.8875 3071527 BCB03_000552 CCOC(=O)[C@@H]1CC=C2CC1C(=O)N3CCC[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L20 compound treatment 2.067 1.8887 1.0922 2.824 2.5976 1.1979 3.43 3.2192 1.331 2.0906 0.9967 3188526 BCB03_000553 OB1C[C@H]2C(=C(COc3ccccc3)Cn4n2c(=O)n(c5ccccc5)c4=O)[C@@H](CCc6ccccc6)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L21 compound treatment 4.588 4.4097 1.4427 3.821 3.5946 1.3304 4.209 3.9982 1.4175 2.4194 0.9994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L22 compound treatment 6.184 6.0057 1.5478 2.264 2.0376 1.0921 5.454 5.2432 1.5166 2.3998 0.9889 3188538 BCB03_000555 CCCC[C@H]1OB(O)C[C@H]2C1=C(C)Cn3n2c(=O)n(c4ccccc4)c3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L23 mock treatment 1.052 0.87372 0.7414 1.336 1.1096 0.8179 0.813 0.60219 0.5309 1.2068 0.9852 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 L24 mock treatment 1.442 1.2637 0.9079 1.154 0.92763 0.7389 0.784 0.57319 0.5054 1.2426 0.9745 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M01 compound treatment 0.361 0.18272 0.1589 0.256 0.02963 0.0253 0.106 -0.10481 -0.0924 0.053 0.2858 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M02 compound treatment 0.833 0.65472 0.5694 0.946 0.71963 0.6154 0.923 0.71219 0.6279 1.0466 0.9991 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M03 compound treatment 1.13 0.95172 0.7792 0.911 0.68463 0.5855 2.402 2.1912 1.1641 1.46 0.9616 3189557 BCB03_000558 CCCC#C[Si](O[C@H](CC)c1cn(Cc2ccccc2)nn1)(C(C)C)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M04 compound treatment 2.114 1.9357 1.1034 4.939 4.7126 1.4309 5.243 5.0322 1.5023 2.3305 0.9918 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M05 compound treatment 1.174 0.99572 0.7994 -0.006 -0.23237 -0.1987 1.129 0.91819 0.7625 0.787 0.7012 3071329 BCB03_000560 CCCC#C[Si](O[C@H](CC)c1cn(nn1)[C@H](CO)Cc2ccccc2)(C(C)C)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M06 compound treatment 2.817 2.6387 1.2396 2.943 2.7166 1.2168 2.876 2.6652 1.2509 2.1404 0.9999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M07 compound treatment 0.237 0.058718 0.0511 1.049 0.82263 0.6874 1.237 1.0262 0.8127 0.8956 0.8404 3071331 BCB03_000562 CCCC#C[Si](O[C@H](CC)c1cn(nn1)[C@H](C)c2ccccc2)(C(C)C)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M08 compound treatment 0.458 0.27972 0.2433 0.615 0.38863 0.3324 0.839 0.62819 0.5539 0.6521 0.9448 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M09 mock treatment -0.226 -0.40428 -0.3516 -0.525 -0.75137 -0.6426 -0.192 -0.40281 -0.3551 -0.779 -0.957 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M10 mock treatment 0.493 0.31472 0.2737 0.933 0.70663 0.6043 0.648 0.43719 0.3855 0.7295 0.9507 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M11 compound treatment 1.012 0.83372 0.7209 1.021 0.79463 0.6728 0.755 0.54419 0.4798 1.0817 0.9864 3071332 BCB03_000564 CCCCCCC#C[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C(C)C)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M12 compound treatment 3.339 3.1607 1.3147 3.395 3.1686 1.2804 3.244 3.0332 1.3062 2.2524 0.9999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M13 mock treatment 0.423 0.24472 0.2128 0.379 0.15263 0.1305 0.443 0.23219 0.2047 0.3164 0.9801 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M14 mock treatment -0.366 -0.54428 -0.4734 -0.309 -0.53537 -0.4579 -0.333 -0.54381 -0.4795 -0.8145 -0.9998 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M15 compound treatment -0.16 -0.33828 -0.2942 -0.448 -0.67437 -0.5767 -0.646 -0.85681 -0.7554 -0.939 -0.9438 3189692 BCB03_000566 CCCCCCC#C[Si](O[C@@H](c1cn(nn1)[C@H](CO)Cc2ccccc2)c3ccccc3)(C(C)C)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M16 compound treatment 0.296 0.11772 0.1024 -0.235 -0.46137 -0.3946 0.362 0.15119 0.1333 -0.0917 -0.2139 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M17 compound treatment 0.432 0.25372 0.2207 0.683 0.45663 0.3905 0.099 -0.11181 -0.0986 0.296 0.6444 3189693 BCB03_000568 CCCCCCC#C[Si](O[C@@H](c1cn(Cc2cccc(Cl)c2)nn1)c3ccccc3)(C(C)C)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M18 compound treatment -0.055 -0.23328 -0.2029 0.239 0.01263 0.0108 0.156 -0.054807 -0.0483 -0.1388 -0.6646 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M19 compound treatment 0.11 -0.068282 -0.0594 0.344 0.11763 0.1006 0.089 -0.12181 -0.1074 -0.0382 -0.2408 3189694 BCB03_000570 CCCCCCC#C[Si](O[C@@H](c1cn(nn1)[C@H](C)c2ccccc2)c3ccccc3)(C(C)C)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M20 compound treatment 0.069 -0.10928 -0.095 0.233 0.00663 0.0057 0.105 -0.10581 -0.0933 -0.1055 -0.7912 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M21 compound treatment 1.298 1.1197 0.8525 1.981 1.7546 1.0252 1.32 1.1092 0.8484 1.5739 0.9959 3071395 BCB03_000572 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#CCCCC#N)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M22 compound treatment 1.887 1.7087 1.0467 1.951 1.7246 1.0174 1.157 0.94619 0.7759 1.6397 0.9919 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M23 compound treatment 0.658 0.47972 0.4172 0.453 0.22663 0.1938 0.421 0.21019 0.1853 0.4598 0.927 3189697 BCB03_000574 CC(C)[Si](O[C@@H](c1cn(nn1)[C@H](CO)Cc2ccccc2)c3ccccc3)(C#CCCCC#N)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 M24 compound treatment 1.368 1.1897 0.8802 1.297 1.0706 0.8019 0.797 0.58619 0.5168 1.2696 0.9781 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N01 compound treatment 0.756 0.57772 0.5024 0.4 0.17363 0.1485 -0.427 -0.63781 -0.5623 0.0512 0.0666 3071585 BCB03_000576 OCCOCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N02 compound treatment 1.333 1.1547 0.8666 2.702 2.4756 1.1773 3.288 3.0772 1.3122 1.9377 0.9864 3215882 BCB03_000577 CCCC[C@H]1OB(O)C[C@H]2C1=C(COC)Cn3n2c(=O)n(c4ccccc4)c3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N03 compound treatment -1.169 -1.3473 -1.1717 1.056 0.82963 0.691 -1.264 -1.4748 -1.3003 -1.0283 -0.5464 3188130 BCB03_000578 OCCCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N04 compound treatment 4.77 4.5917 1.4572 2.318 2.0916 1.1037 1.691 1.4802 0.9828 2.046 0.9858 3215880 BCB03_000579 CCCC[C@H]1OB(O)C[C@H]2C1=C(COc3ccccc3)Cn4n2c(=O)n(c5ccccc5)c4=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N05 compound treatment 0.837 0.65872 0.5729 1.515 1.2886 0.8852 0.709 0.49819 0.4392 1.0954 0.959 3071587 BCB03_000580 OCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N06 compound treatment 3.225 3.0467 1.2997 3.228 3.0016 1.2583 0.51 0.29919 0.2638 1.6292 0.8912 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N07 compound treatment 0.32 0.14172 0.1233 0.925 0.69863 0.5975 -0.118 -0.32881 -0.2899 0.2487 0.3683 3071588 BCB03_000582 BrC1=C[C@H]2[C@H](C[C@@H]1[C@@]3(CO3)C2=O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N08 compound treatment 1.128 0.94972 0.7783 2.193 1.9666 1.0764 1.624 1.4132 0.9611 1.6257 0.9916 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N09 mock treatment 0.067 -0.11128 -0.0968 0.927 0.70063 0.5992 0.451 0.24019 0.2118 0.4123 0.6414 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N10 mock treatment 0.614 0.43572 0.3789 1.438 1.2116 0.8573 1.669 1.4582 0.9758 1.2771 0.9439 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N11 compound treatment 0.574 0.39572 0.3442 0.699 0.47263 0.4042 0.954 0.74319 0.6553 0.8104 0.9609 3071589 BCB03_000584 Cc1cccc(c1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N12 compound treatment 2.65 2.4717 1.2115 1.994 1.7676 1.0285 1.829 1.6182 1.0245 1.8847 0.9968 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N13 mock treatment 0.111 -0.067282 -0.0585 -0.079 -0.30537 -0.2612 0.079 -0.13181 -0.1162 -0.2517 -0.8625 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N14 mock treatment 0.31 0.13172 0.1146 0.777 0.55063 0.4709 1.083 0.87219 0.7396 0.765 0.8652 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N15 compound treatment 0.256 0.077718 0.0676 -0.433 -0.65937 -0.5639 -0.136 -0.34681 -0.3058 -0.4631 -0.7179 3071590 BCB03_000586 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N16 compound treatment -1.06 -1.2383 -1.0769 -0.906 -1.1324 -0.9684 -1.024 -1.2348 -1.0887 -1.8095 -0.9987 3070948 BCB03_000587 OB1C[C@@H]2[C@H]3[C@@H](CC(=C2[C@@H](CCc4ccccc4)O1)COc5ccccc5)C(=O)C=CC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N17 compound treatment -0.617 -0.79528 -0.6917 -0.011 -0.23737 -0.203 0.012 -0.19881 -0.1753 -0.6177 -0.8327 3071591 BCB03_000588 CO[C@@]1(C=C(Br)[C@@H]2C[C@@H]1c3ccccc3)C(=O)[C@@]42CO4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N18 compound treatment 1.967 1.7887 1.0675 2.783 2.5566 1.1911 2.413 2.2022 1.1663 1.9774 0.9989 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N19 compound treatment 0.108 -0.070282 -0.0611 -0.36 -0.58637 -0.5015 0.311 0.10019 0.0883 -0.2738 -0.5339 3188261 BCB03_000590 CO[C@@]1(C=C(Br)[C@@H]2C[C@@H]1c3cccc(C)c3)C(=O)[C@@]42CO4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N20 compound treatment 1.078 0.89972 0.7543 1.315 1.0886 0.8093 1.75 1.5392 1.0011 1.4807 0.9924 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N21 compound treatment 0.826 0.64772 0.5633 0.768 0.54163 0.4632 0.162 -0.048807 -0.043 0.5678 0.7772 3071600 BCB03_000592 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@]2(OC)C(=O)[C@@]43CO4)Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N22 compound treatment 5.11 4.9317 1.4823 4.616 4.3896 1.4055 4.04 3.8292 1.4007 2.476 0.9997 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N23 compound treatment 0.735 0.55672 0.4842 1.8 1.5736 0.9759 1.766 1.5552 1.0059 1.4237 0.9602 3071601 BCB03_000594 OCCOCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 N24 compound treatment 1.273 1.0947 0.8423 1.782 1.5556 0.9706 1.848 1.6372 1.0299 1.6413 0.9966 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O01 compound treatment 2.486 2.3077 1.1816 3.588 3.3616 1.3041 2.723 2.5122 1.2251 2.1424 0.9992 3187592 BCB03_000596 CC(C)[Si](O[C@@H](c1cn(Cc2cccc(Cl)c2)nn1)c3ccccc3)(C#CCCCC#N)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O02 compound treatment 1.063 0.88472 0.7469 0.949 0.72263 0.618 0.879 0.66819 0.5891 1.1282 0.9945 3220705 BCB03_000597 CCc1oc(CC[C@@H](CO)NC(=O)NCCn2cc(nn2)C3(O)CCCCC3)c(C(=O)OC)c1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O03 compound treatment 1.019 0.84072 0.7246 1.806 1.5796 0.9776 0.623 0.41219 0.3634 1.1926 0.9391 3071397 BCB03_000598 CC(C)[Si](O[C@@H](c1cn(nn1)[C@H](C)c2ccccc2)c3ccccc3)(C#CCCCC#N)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O04 compound treatment 0.13 -0.048282 -0.042 0.948 0.72163 0.6172 0.298 0.087193 0.0769 0.3765 0.6039 3220708 BCB03_000599 COC(=O)c1c(CC[C@@H](CO)NC(=O)NCCn2cc(nn2)C3(O)CCCC3)oc(C(=O)C)c1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O05 compound treatment 0.831 0.65272 0.5677 1.377 1.1506 0.8341 1.026 0.81519 0.7099 1.2192 0.9883 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O06 compound treatment 0.53 0.35172 0.3059 0.545 0.31863 0.2725 0.556 0.34519 0.3044 0.5097 0.9986 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O07 compound treatment 0.93 0.75172 0.6538 1.272 1.0456 0.7914 0.576 0.36519 0.322 1.0203 0.9484 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O08 compound treatment 2.764 2.5857 1.2309 2.044 1.8176 1.041 2.368 2.1572 1.157 1.9797 0.9977 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O09 compound treatment 0.986 0.80772 0.7025 1.035 0.80863 0.6801 0.276 0.065193 0.0575 0.8314 0.8489 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O10 compound treatment 3.338 3.1597 1.3146 5.719 5.4926 1.4833 1.121 0.91019 0.7585 2.0533 0.9675 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O11 mock treatment -0.572 -0.75028 -0.6525 -0.079 -0.30537 -0.2612 -0.358 -0.56881 -0.5015 -0.8171 -0.9463 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O12 mock treatment -0.315 -0.49328 -0.429 -0.632 -0.85837 -0.7341 -0.682 -0.89281 -0.7872 -1.126 -0.9718 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O13 compound treatment -0.037 -0.21528 -0.1872 1.061 0.83463 0.6935 1.163 0.95219 0.7788 0.7419 0.7003 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O14 compound treatment -0.188 -0.36628 -0.3186 -0.212 -0.43837 -0.3749 -0.139 -0.34981 -0.3084 -0.5784 -0.9962 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O15 compound treatment 0.278 0.099718 0.0867 0.525 0.29863 0.2554 -0.236 -0.44681 -0.3939 -0.0299 -0.0627 3070694 BCB03_000608 COc1ccc(cn1)c2cc3CO[Si](C(C)C)(C(C)C)c3c(Cc4ccccc4)n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O16 compound treatment 0.699 0.52072 0.4529 -0.124 -0.35037 -0.2996 0.462 0.25119 0.2215 0.2163 0.3689 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O17 compound treatment 0.487 0.30872 0.2685 0.557 0.33063 0.2828 0.612 0.40119 0.3537 0.5225 0.9925 3070746 BCB03_000610 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(Cc4ccccc4)n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O18 compound treatment 2.209 2.0307 1.1249 1.966 1.7396 1.0213 3.14 2.9292 1.2915 1.9847 0.9953 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O19 compound treatment 0.686 0.50772 0.4416 -0.253 -0.47937 -0.41 0.372 0.16119 0.1421 0.1003 0.162 3188534 BCB03_000612 COC(=O)[C@H](Cc1ccccc1)N2CC3=CCCC=C[C@@H]3[C@H]2[C@H](O)Cc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O20 compound treatment -0.316 -0.49428 -0.4299 0.394 0.16763 0.1434 0.422 0.21119 0.1862 -0.0579 -0.1182 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O21 compound treatment 0.483 0.30472 0.265 0.081 -0.14537 -0.1243 0.495 0.28419 0.2506 0.2259 0.5862 3188535 BCB03_000614 COC(=O)[C@H](Cc1ccccc1)N2CC(=C)[C@H](/C=C/C=C)[C@H]2[C@H](O)Cc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O22 compound treatment 0.028 -0.15028 -0.1307 1.048 0.82163 0.6869 0.763 0.55219 0.4869 0.6022 0.7068 3188660 BCB03_000615 COC(=O)[C@H](Cc1ccccc1)N[C@H](/C=C/C2CC2)[C@@H](O)Cc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O23 compound treatment -0.022 -0.20028 -0.1742 0.151 -0.07537 -0.0645 0.102 -0.10881 -0.0959 -0.1932 -0.9241 3188536 BCB03_000616 O=C1O[C@H](Cc2ccccc2)[C@H](/C=C/C3CC3)N(CC#C)[C@H]1Cc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 O24 compound treatment -0.278 -0.45628 -0.3968 -0.827 -1.0534 -0.9009 -0.729 -0.93981 -0.8286 -1.2276 -0.9541 3188661 BCB03_000617 COC(=O)[C@H](Cc1ccccc1)N(CC#C)[C@H](/C=C/C2CC2)[C@@H](O)Cc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P01 compound treatment 2.417 2.2387 1.1683 2.021 1.7946 1.0353 -0.262 -0.47281 -0.4169 1.0316 0.6385 3071602 BCB03_000618 OCCCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P02 compound treatment 0.691 0.51272 0.4459 0.104 -0.12237 -0.1047 0.287 0.076193 0.0672 0.2358 0.5094 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P03 compound treatment 1.894 1.7157 1.0485 1.896 1.6696 1.0027 1.792 1.5812 1.0137 1.7695 0.9998 3071603 BCB03_000620 OCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P04 compound treatment -0.492 -0.67028 -0.583 -0.66 -0.88637 -0.758 -0.496 -0.70681 -0.6232 -1.134 -0.9935 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P05 compound treatment 0.369 0.19072 0.1659 0.055 -0.17137 -0.1466 0.049 -0.16181 -0.1427 -0.0712 -0.2704 3071604 BCB03_000622 CCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P06 compound treatment 0.667 0.48872 0.425 0.385 0.15863 0.1357 1.084 0.87319 0.7401 0.751 0.8691 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P07 compound treatment 0.084 -0.094282 -0.082 0.826 0.59963 0.5128 0.839 0.62819 0.5539 0.5685 0.7488 3071651 BCB03_000624 IC1=C[C@H]2[C@H](C[C@@H]1[C@@]3(CO3)C2=O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P08 compound treatment 0.622 0.44372 0.3859 1.967 1.7406 1.0215 1.933 1.7222 1.0535 1.4208 0.9364 3188405 BCB03_000625 CN1C(=O)[C@@H]2CC(=C3[C@@H](CCc4ccccc4)OB(O)C[C@@H]3[C@@H]2C1=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P09 compound treatment -0.206 -0.38428 -0.3342 -0.348 -0.57437 -0.4912 -0.282 -0.49281 -0.4345 -0.7274 -0.9883 3071652 BCB03_000626 Cc1cccc(c1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)I 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P10 compound treatment 1.609 1.4307 0.9651 0.851 0.62463 0.5342 1.217 1.0062 0.8038 1.3297 0.9742 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P11 mock treatment 1.038 0.85972 0.7343 0.981 0.75463 0.6454 0.396 0.18519 0.1633 0.8908 0.8988 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P12 mock treatment 0.195 0.016718 0.0145 0.414 0.18763 0.1605 -0.067 -0.27781 -0.2449 -0.0404 -0.1377 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P13 compound treatment 1.357 1.1787 0.876 1.612 1.3856 0.9181 1.484 1.2732 0.9124 1.5626 0.9998 3071653 BCB03_000628 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)I 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P14 compound treatment 1.354 1.1757 0.8748 1.533 1.3066 0.8915 1.766 1.5552 1.0059 1.6005 0.998 3188406 BCB03_000629 CN1C(=O)[C@@H]2CC(=C3[C@@H](CCc4ccccc4)OB(O)C[C@@H]3[C@@H]2C1=O)COc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P15 compound treatment 0.962 0.78372 0.6816 2.057 1.8306 1.0443 2.55 2.3392 1.1934 1.6855 0.9765 3188268 BCB03_000630 CCCCO[C@H]1C[C@H]2C(=C[C@]1(CO)C(=O)[C@@]32CO3)Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P16 compound treatment -0.394 -0.57228 -0.4977 -0.502 -0.72837 -0.6229 -0.429 -0.63981 -0.5641 -0.9727 -0.9959 3070998 BCB03_000631 CC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P17 compound treatment 0.231 0.052718 0.0458 0.211 -0.01537 -0.0131 -0.075 -0.28581 -0.252 -0.1266 -0.4937 3071714 BCB03_000632 OC[C@@]1(C=C(Br)[C@@H]2C[C@@H]1c3ccccc3)C(=O)[C@@]42CO4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P18 compound treatment 2.0 1.8217 1.0759 -0.077 -0.30337 -0.2594 1.884 1.6732 1.04 1.0718 0.7057 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P19 compound treatment -1.206 -1.3843 -1.2039 -0.328 -0.55437 -0.4741 -0.556 -0.76681 -0.6761 -1.3591 -0.931 3071715 BCB03_000634 Cc1cccc(c1)[C@H]2C[C@H]3C(=C[C@]2(CO)C(=O)[C@@]43CO4)Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P20 compound treatment 1.233 1.0547 0.8254 1.055 0.82863 0.6905 1.424 1.2132 0.8899 1.3889 0.9947 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P21 compound treatment -0.153 -0.33128 -0.2881 -0.236 -0.46237 -0.3954 0.07 -0.14081 -0.1241 -0.4663 -0.9238 3071717 BCB03_000636 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@]2(CO)C(=O)[C@@]43CO4)Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P22 compound treatment 1.978 1.7997 1.0703 1.824 1.5976 0.9827 1.42 1.2092 0.8884 1.6982 0.9971 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P23 compound treatment 0.558 0.37972 0.3302 0.628 0.40163 0.3435 0.528 0.31719 0.2797 0.5504 0.9963 3071720 BCB03_000638 BrC1=C[C@]23COC[C@H]3C[C@@H]1[C@@]4(CO4)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2282 P24 compound treatment 1.432 1.2537 0.9043 0.631 0.40463 0.346 0.388 0.17719 0.1562 0.8121 0.828 3188808 BCB03_000639 CC1=C([C@H](O)CCc2ccccc2)[C@H](CO)n3n(C1)c(=O)n(c4ccccc4)c3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A01 compound treatment 1.523 1.3447 0.9365 1.573 1.3466 0.9051 1.616 1.4052 0.9585 1.6166 0.9997 3188923 BCB03_000640 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)n3n(C1)c(=O)n(c4ccccc4)c3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A02 compound treatment 2.194 2.0157 1.1216 2.988 2.7616 1.2237 3.961 3.7502 1.3926 2.1581 0.996 3563114 BCB03_000641 COC(=O)C1=CN(Cc2ccc(OC)cc2)C(C)c3ccccc3C=C1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A03 compound treatment 3.294 3.1157 1.3089 4.088 3.8616 1.3579 2.317 2.1062 1.1461 2.2014 0.9975 3071127 BCB03_000642 OC[C@H]1C(=C(COc2ccccc2)Cn3n1c(=O)n(c4ccccc4)c3=O)[C@H](O)CCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A04 compound treatment 2.114 1.9357 1.1034 2.5 2.2736 1.1404 3.065 2.8542 1.2804 2.0347 0.9979 3563115 BCB03_000643 CCOC(=O)C1=C2C(ON1)N(Cc3ccc(OC)cc3)C(C)c4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A05 compound treatment 0.313 0.13472 0.1172 0.326 0.09963 0.0852 -0.21 -0.42081 -0.371 -0.0974 -0.2445 3071425 BCB03_000644 CCCC[C@@H](O)C1=C(C)Cn2n([C@H]1CO)c(=O)n(c3ccccc3)c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A06 compound treatment 0.923 0.74472 0.6477 1.454 1.2276 0.8633 1.546 1.3352 0.9346 1.4119 0.989 3563116 BCB03_000645 COc1ccc(CN/2C(C)c3ccccc3C\C2=N\P(=O)(Oc4ccccc4)Oc5ccccc5)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A07 compound treatment 1.436 1.2577 0.9057 1.28 1.0536 0.7948 1.138 0.92719 0.7668 1.4245 0.9974 3215868 BCB03_000646 CCCC[C@@H](O)C1=C(COC)Cn2n([C@H]1CO)c(=O)n(c3ccccc3)c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A08 compound treatment -0.569 -0.74728 -0.6499 -0.543 -0.76937 -0.658 -0.417 -0.62781 -0.5535 -1.0747 -0.9971 3563118 BCB03_000647 COc1ccc(CN2CCc3ccccc3C2C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A09 compound treatment 0.08 -0.098282 -0.0855 0.455 0.22863 0.1955 0.698 0.48719 0.4295 0.3115 0.6495 3215866 BCB03_000648 CCCC[C@@H](O)C1=C(COc2ccccc2)Cn3n([C@H]1CO)c(=O)n(c4ccccc4)c3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A10 compound treatment 1.171 0.99272 0.7981 1.691 1.4646 0.9433 -1.731 -1.9418 -1.7121 0.0169 0.008 3563119 BCB03_000649 COC(=O)C1=CN(Cc2ccc(OC)cc2)C(C=C)c3ccccc3C=C1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A11 compound treatment 1.0 0.82172 0.7147 1.0 0.77363 0.6616 0.891 0.68019 0.5997 1.1408 0.9975 3070999 BCB03_000650 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A12 compound treatment 0.945 0.76672 0.6668 2.895 2.6686 1.2093 3.011 2.8002 1.2722 1.8177 0.9681 3563120 BCB03_000651 CCOC(=O)C1=C2C(ON1)N(Cc3ccc(OC)cc3)C(C=C)c4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A13 mock treatment -0.311 -0.48928 -0.4255 -0.293 -0.51937 -0.4442 -0.217 -0.42781 -0.3772 -0.7199 -0.9977 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A14 mock treatment 0.19 0.011718 0.0102 0.2 -0.02637 -0.0226 0.684 0.47319 0.4172 0.2337 0.5593 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A15 compound treatment 0.833 0.65472 0.5694 1.033 0.80663 0.6791 1.404 1.1932 0.8822 1.2301 0.9838 3071000 BCB03_000652 OC[C@@H]1[C@H]2[C@@H](CC(=C1[C@H](O)CCc3ccccc3)COc4ccccc4)C(=O)N(Cc5ccccc5)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A16 compound treatment 3.26 3.0817 1.3044 3.31 3.0836 1.2693 3.443 3.2322 1.3326 2.2553 0.9998 3563121 BCB03_000653 COc1ccc(CN/2C(C=C)c3ccccc3C\C2=N\P(=O)(Oc4ccccc4)Oc5ccccc5)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A17 compound treatment 0.242 0.063718 0.0554 0.494 0.26763 0.2289 0.178 -0.032807 -0.0289 0.1474 0.6214 3188676 BCB03_000654 CCCC[C@@H](O)C1=C(C)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(Cc3ccccc3)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A18 compound treatment -0.039 -0.21728 -0.189 0.523 0.29663 0.2537 0.67 0.45919 0.4049 0.2711 0.5277 3563123 BCB03_000655 COc1ccc(CN2CCc3ccccc3C2C=C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A19 compound treatment 0.773 0.59472 0.5172 0.765 0.53863 0.4606 -0.282 -0.49281 -0.4345 0.3137 0.3837 3188677 BCB03_000656 CCCC[C@@H](O)C1=C(COC)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(Cc3ccccc3)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A20 compound treatment 0.705 0.52672 0.4581 0.806 0.57963 0.4957 0.74 0.52919 0.4666 0.8201 0.9994 3563124 BCB03_000657 COC(=O)C1=CN(Cc2ccc(OC)cc2)C(C3CC3)c4ccccc4C=C1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A21 compound treatment 0.2 0.021718 0.0189 0.276 0.04963 0.0424 0.0 -0.21081 -0.1859 -0.0719 -0.3753 3188788 BCB03_000658 CCCC[C@@H](O)C1=C(COc2ccccc2)C[C@@H]3[C@H]([C@H]1CO)C(=O)N(Cc4ccccc4)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A22 compound treatment 2.753 2.5747 1.2291 3.579 3.3526 1.303 -0.734 -0.94481 -0.833 0.981 0.4966 3563125 BCB03_000659 CCOC(=O)C1=C2C(ON1)N(Cc3ccc(OC)cc3)C(C4CC4)c5ccccc25 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A23 compound treatment 0.714 0.53572 0.4659 1.546 1.3196 0.8959 1.169 0.95819 0.7816 1.2375 0.9691 3071005 BCB03_000660 CN1C(=O)[C@@H]2CC(=C([C@H](O)CCc3ccccc3)[C@H](CO)[C@@H]2C1=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 A24 compound treatment 0.253 0.074718 0.065 0.406 0.17963 0.1536 0.318 0.10719 0.0945 0.1808 0.9429 3563121 BCB03_000661 COc1ccc(CN/2C(C=C)c3ccccc3C\C2=N\P(=O)(Oc4ccccc4)Oc5ccccc5)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B01 compound treatment 6.731 6.5527 1.575 11.046 10.82 1.6772 11.765 11.554 1.7473 2.8865 0.9991 3216005 BCB03_000662 CN1C(=O)[C@@H]2C[C@]/3(C)OC[C@H]([C@@H]2C1=O)\C3=C/c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B02 compound treatment 1.0 0.82172 0.7147 0.788 0.56163 0.4803 0.712 0.50119 0.4419 0.945 0.9765 3614372 BCB03_000663 CCCNc1ncnc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B03 compound treatment 0.841 0.66272 0.5764 2.428 2.2016 1.1263 1.714 1.5032 0.99 1.5546 0.9677 3216013 BCB03_000664 CN1C(=O)[C@@H]2C[C@]/3(COc4ccccc4)OC[C@H]([C@@H]2C1=O)\C3=C/c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B04 compound treatment 2.615 2.4367 1.2054 2.588 2.3616 1.157 3.371 3.1602 1.3233 2.1279 0.9984 3614373 BCB03_000665 CC(C)(C)OC(=O)NCCOCCOCCNc1ncnc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B05 compound treatment 4.449 4.2707 1.431 5.814 5.5876 1.489 5.568 5.3572 1.524 2.5658 0.9997 3614374 BCB03_000666 C[C@]1(C[C@@H]2[C@H]([C@H]/3CO1)C(=O)N(Cc4ccccc4)C2=O)\C3=C\c5cccc(COC(=O)NCc6cccc(Cl)c6)c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B06 compound treatment 0.271 0.092718 0.0806 1.788 1.5616 0.9724 0.315 0.10419 0.0919 0.661 0.6745 3614376 BCB03_000667 CC(C)(C)OC(=O)NCCOCCOCCNC(=O)c1ccc(NC(=S)Nc2ccc(Nc3ccccc3)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B07 compound treatment 2.298 2.1197 1.1441 2.222 1.9956 1.0829 2.612 2.4012 1.2051 1.9815 0.9991 3614378 BCB03_000668 C[C@]1(C[C@@H]2[C@H]([C@H]/3CO1)C(=O)N(Cc4ccccc4)C2=O)\C3=C\c5cccc(COC(=O)NCC#C)c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B08 compound treatment 0.743 0.56472 0.4911 0.457 0.23063 0.1972 0.833 0.62219 0.5486 0.7142 0.9369 3614380 BCB03_000669 Oc1ccc2ncnc(NCc3ccccc3)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B09 compound treatment 2.539 2.3607 1.1916 3.935 3.7086 1.3425 3.188 2.9772 1.2983 2.2126 0.9988 3614381 BCB03_000670 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@H](Cc7ccccc7)c8cn(C[C@@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B10 compound treatment -0.009 -0.18728 -0.1629 0.208 -0.01837 -0.0157 -0.341 -0.55181 -0.4865 -0.384 -0.7481 3614383 BCB03_000671 ONC(=O)/C=C/c1ccc(OCCc2cccs2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B11 compound treatment 3.0 2.8217 1.2679 4.054 3.8276 1.3546 3.789 3.5782 1.3739 2.3073 0.9994 3614385 BCB03_000672 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@@H](Cc7ccccc7)c8cn(C[C@@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B12 compound treatment -1.097 -1.2753 -1.1091 -0.96 -1.1864 -1.0146 -1.0 -1.2108 -1.0675 -1.8425 -0.9993 3614386 BCB03_000673 ONC(=O)/C=C/c1ccc(OCc2ccc-3c(Cc4ccccc43)c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B13 mock treatment 0.774 0.59572 0.5181 0.724 0.49763 0.4256 0.667 0.45619 0.4022 0.7771 0.9938 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B14 mock treatment 0.899 0.72072 0.6268 0.833 0.60663 0.5188 0.783 0.57219 0.5045 0.9527 0.9951 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B15 compound treatment 4.26 4.0817 1.4143 3.638 3.4116 1.3099 3.962 3.7512 1.3927 2.3769 0.9995 3614388 BCB03_000674 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@H](Cc5ccccc5)NC(=O)c6oc(CC[C@@H](CO)NC(=O)N[C@H](Cc7ccccc7)c8cn(C[C@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B16 compound treatment -0.273 -0.45128 -0.3925 -0.437 -0.66337 -0.5673 -0.164 -0.37481 -0.3305 -0.7449 -0.9739 3614389 BCB03_000675 ONC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B17 compound treatment 3.237 3.0587 1.3013 4.239 4.0126 1.3724 4.117 3.9062 1.4085 2.3569 0.9995 3614391 BCB03_000676 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)c4cn(C[C@H](Cc5ccccc5)NC(=O)c6oc(CC[C@@H](CO)NC(=O)N[C@@H](Cc7ccccc7)c8cn(C[C@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B18 compound treatment -0.72 -0.89828 -0.7812 -1.99 -2.2164 -1.8955 -0.172 -0.38281 -0.3375 -1.7403 -0.8376 3614392 BCB03_000677 ONC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B19 compound treatment 3.812 3.6337 1.3701 4.418 4.1916 1.3886 3.959 3.7482 1.3923 2.3966 1.0 3556401 BCB03_000678 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B20 compound treatment -1.243 -1.4213 -1.2361 -1.256 -1.4824 -1.2678 -1.267 -1.4778 -1.303 -2.1979 -0.9998 3614394 BCB03_000679 Nc1cccc(COc2ccc(/C=C/C(=O)NO)cc2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B21 compound treatment 3.64 3.4617 1.3511 6.388 6.1616 1.5205 3.774 3.5632 1.3723 2.4502 0.9986 3556405 BCB03_000680 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B22 compound treatment -0.591 -0.76928 -0.6691 -0.415 -0.64137 -0.5485 -0.389 -0.59981 -0.5288 -1.0083 -0.9944 3614396 BCB03_000681 ONC(=O)/C=C/c1ccc(OCCCc2ccccc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B23 compound treatment 2.257 2.0787 1.1354 3.657 3.4306 1.3121 3.261 3.0502 1.3085 2.1685 0.9978 3556409 BCB03_000682 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 B24 compound treatment -1.015 -1.1933 -1.0378 -1.953 -2.1794 -1.8638 -2.102 -2.3128 -2.0392 -2.8526 -0.9666 3614398 BCB03_000683 ONC(=O)/C=C/c1ccc(OCCCCc2ccccc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C01 compound treatment -0.375 -0.55328 -0.4812 -0.456 -0.68237 -0.5836 -0.596 -0.80681 -0.7113 -1.0254 -0.9876 3188790 BCB03_000684 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(C)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C02 compound treatment 0.547 0.36872 0.3207 0.344 0.11763 0.1006 0.303 0.092193 0.0813 0.2902 0.8391 3563126 BCB03_000685 COC(=O)C1=CN(Cc2ccc(OC)cc2)C(C)C=C(C)C=C1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C03 compound treatment 2.849 2.6707 1.2447 1.451 1.2246 0.8622 2.25 2.0392 1.1314 1.8696 0.9891 3188791 BCB03_000686 CN1C(=O)[C@@H]2CC(=C([C@H](O)CCc3ccccc3)[C@H](CO)[C@@H]2C1=O)COc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C04 compound treatment 0.066 -0.11228 -0.0977 -0.415 -0.64137 -0.5485 0.36 0.14919 0.1315 -0.2971 -0.519 3563127 BCB03_000687 COc1ccc(CN/2C(C)C=C(C)C\C2=N\P(=O)(Oc3ccccc3)Oc4ccccc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C05 compound treatment 0.48 0.30172 0.2624 0.09 -0.13637 -0.1166 0.49 0.27919 0.2462 0.2263 0.5983 3071437 BCB03_000688 OB1OC(CCc2ccccc2)CC=C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C06 compound treatment 1.797 1.6187 1.0219 0.348 0.12163 0.104 0.485 0.27419 0.2418 0.7896 0.7483 3563129 BCB03_000689 COc1ccc(CN2C(C)C3C4C(C2C=C3C)C(=O)N(C)C4=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C07 compound treatment 0.703 0.52472 0.4564 -0.231 -0.45737 -0.3912 -0.32 -0.53081 -0.468 -0.2326 -0.3053 3071483 BCB03_000690 COC(=O)c1ccc(OC)c(/C=C\CC(OC(=O)c2ccncc2)c3ccccc3)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C08 compound treatment -1.082 -1.2603 -1.0961 -0.759 -0.98537 -0.8427 -0.568 -0.77881 -0.6867 -1.5158 -0.9819 3563130 BCB03_000691 COc1ccc(CN2CCC(=CC2C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C09 compound treatment 0.606 0.42772 0.372 0.717 0.49063 0.4196 0.433 0.22219 0.1959 0.5701 0.9598 3071486 BCB03_000692 CC(=O)OC(C/C=C\B1OC(C)(C)C(C)(C)O1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C10 compound treatment 0.862 0.68372 0.5946 0.72 0.49363 0.4222 -1.8 -2.0108 -1.7729 -0.4365 -0.2277 3563131 BCB03_000693 COC(=O)C1=CN(Cc2ccc(OC)cc2)C(C=C)C=C(C)C=C1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C11 mock treatment -0.956 -1.1343 -0.9865 -1.439 -1.6654 -1.4243 -1.156 -1.3668 -1.2051 -2.0876 -0.9892 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C12 mock treatment -0.689 -0.86728 -0.7543 -0.703 -0.92937 -0.7948 -1.046 -1.2568 -1.1081 -1.5341 -0.9844 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C13 compound treatment -0.271 -0.44928 -0.3907 -0.392 -0.61837 -0.5288 -0.639 -0.84981 -0.7493 -0.9635 -0.9665 3188011 BCB03_000694 O=C1C=C(C(=O)c2ccc(cc12)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C14 compound treatment 1.504 1.3257 0.93 1.648 1.4216 0.9297 2.546 2.3352 1.1927 1.7623 0.9927 3563132 BCB03_000695 COc1ccc(CN/2C(C=C)C=C(C)C\C2=N\P(=O)(Oc3ccccc3)Oc4ccccc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C15 mock treatment 0.647 0.46872 0.4076 1.06 0.83363 0.693 0.778 0.56719 0.5001 0.9242 0.9761 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C16 mock treatment -0.104 -0.28228 -0.2455 0.323 0.09663 0.0826 0.553 0.34219 0.3017 0.0802 0.2016 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C17 compound treatment 2.879 2.7007 1.2495 2.992 2.7656 1.2243 2.362 2.1512 1.1557 2.0955 0.9995 3071579 BCB03_000696 O=C1C=C(C(=O)C2=C1CC(=CC2)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C18 compound treatment 1.01 0.83172 0.7199 1.703 1.4766 0.947 1.553 1.3422 0.937 1.5033 0.9928 3563134 BCB03_000697 COc1ccc(CN2C(C=C)C3C4C(C2C=C3C)C(=O)N(C)C4=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C19 compound treatment -0.11 -0.28828 -0.2507 -0.44 -0.66637 -0.5699 -0.75 -0.96081 -0.8471 -0.9629 -0.9159 3070932 BCB03_000698 OCC(NC(=O)OCC1c2ccccc2-c3ccccc13)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C20 compound treatment -0.461 -0.63928 -0.556 0.022 -0.20437 -0.1748 -0.299 -0.50981 -0.4495 -0.6814 -0.9258 3563135 BCB03_000699 COc1ccc(CN2CCC(=CC2C=C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C21 compound treatment 1.311 1.1327 0.8578 1.775 1.5486 0.9686 0.308 0.097193 0.0857 1.1039 0.8514 3188522 BCB03_000700 COc1ccc(CN([C@H](COC(=O)OC(C)(C)C)C=C)S(=O)(=O)c2ccc(Br)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C22 compound treatment -0.03 -0.20828 -0.1811 1.246 1.0196 0.7803 -0.64 -0.85081 -0.7501 -0.0872 -0.0794 1025568 BCB03_000701 COc1cc2CCN(C)C(C)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C23 compound treatment 0.961 0.78272 0.6807 0.036 -0.19037 -0.1628 -0.336 -0.54681 -0.4821 0.0207 0.0243 3070934 BCB03_000702 CC(=O)OCC(NS(=O)(=O)c1ccc(Br)cc1)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 C24 compound treatment -0.213 -0.39128 -0.3403 -0.24 -0.46637 -0.3988 -0.648 -0.85881 -0.7572 -0.8639 -0.938 3563136 BCB03_000703 COc1cc2CCN(C)C(C=C)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D01 compound treatment 0.957 0.77872 0.6773 0.689 0.46263 0.3957 1.216 1.0052 0.8033 1.0832 0.9648 3556407 BCB03_000704 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)c4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D02 compound treatment 1.657 1.4787 0.9803 1.497 1.2706 0.8788 0.886 0.67519 0.5953 1.417 0.9807 3614403 BCB03_000705 ONC(=O)/C=C/c1ccc(OCCn2c3ccccc3c4ccccc24)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D03 compound treatment 3.977 3.7987 1.3872 2.846 2.6196 1.2015 2.594 2.3832 1.2017 2.1884 0.9976 3556412 BCB03_000706 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D04 compound treatment -0.337 -0.51528 -0.4481 -0.796 -1.0224 -0.8744 -0.347 -0.55781 -0.4918 -1.0475 -0.9534 3614405 BCB03_000707 Cc1cccc(Cl)c1NC(=O)C2=CC=C(Cl)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D05 compound treatment 2.99 2.8117 1.2664 1.985 1.7586 1.0262 1.498 1.2872 0.9175 1.8533 0.9908 3614406 BCB03_000708 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)C(=O)NCc4cn(C[C@@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@H](Cc7ccccc7)C(=O)NCc8cn(C[C@@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D06 compound treatment 0.747 0.56872 0.4946 1.113 0.88663 0.7193 0.867 0.65619 0.5786 1.0349 0.9882 3614408 BCB03_000709 COc1ccc(CN(C(=O)C2=CC=C(Cl)C2)c3c(C)cccc3Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D07 compound treatment 3.218 3.0397 1.2988 3.565 3.3386 1.3013 3.202 2.9912 1.3003 2.2519 1.0 3614409 BCB03_000710 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)C(=O)NCc4cn(C[C@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@H](Cc7ccccc7)C(=O)NCc8cn(C[C@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D08 compound treatment 2.405 2.2267 1.1659 1.407 1.1806 0.8457 1.151 0.94019 0.7731 1.6077 0.9835 3614410 BCB03_000711 COc1ccc(CN(C(=O)C2=CC=C(C2)Nc3cc(Cl)nc(C)n3)c4c(C)cccc4Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D09 compound treatment 2.407 2.2287 1.1663 2.683 2.4566 1.174 1.497 1.2862 0.9171 1.8807 0.994 3614411 BCB03_000712 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCc4cn(C[C@@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@@H](Cc7ccccc7)C(=O)NCc8cn(C[C@@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D10 compound treatment 1.717 1.5387 0.9986 1.457 1.2306 0.8644 0.954 0.74319 0.6553 1.4539 0.9861 3614412 BCB03_000713 Cc1cccc(Cl)c1NC(=O)C2=CC=C(C2)Nc3cc(Cl)nc(C)n3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D11 mock treatment 0.482 0.30372 0.2641 0.377 0.15063 0.1288 0.457 0.24619 0.2171 0.3522 0.964 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D12 mock treatment -0.156 -0.33428 -0.2907 -0.542 -0.76837 -0.6571 -0.106 -0.31681 -0.2793 -0.7085 -0.919 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D13 compound treatment 0.817 0.63872 0.5555 2.339 2.1126 1.1082 1.97 1.7592 1.0633 1.5744 0.964 3614413 BCB03_000714 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCc4cn(C[C@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@@H](Cc7ccccc7)C(=O)NCc8cn(C[C@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D14 compound treatment 3.622 3.4437 1.349 3.906 3.6796 1.3394 2.496 2.2852 1.183 2.2352 0.9983 3614414 BCB03_000715 Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D15 mock treatment 1.016 0.83772 0.723 0.114 -0.11237 -0.0961 0.691 0.48019 0.4234 0.6064 0.719 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D16 mock treatment -0.458 -0.63628 -0.5534 -0.689 -0.91537 -0.7828 -0.525 -0.73581 -0.6487 -1.146 -0.99 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D17 compound treatment 1.633 1.4547 0.9727 1.38 1.1536 0.8353 0.614 0.40319 0.3555 1.2491 0.9388 3556423 BCB03_000716 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)C(=O)NCc4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D18 compound treatment 1.939 1.7607 1.0604 2.051 1.8246 1.0428 2.646 2.4352 1.2113 1.9136 0.9977 3614415 BCB03_000717 COC(=O)C1(CCCC1)C2CC(=C)[C@@H](/C=C/C=C)[C@@H]2[C@@H](O)CCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D19 compound treatment 3.667 3.4887 1.3542 4.784 4.5576 1.419 4.819 4.6082 1.4707 2.4502 0.9994 3556419 BCB03_000718 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)C(=O)NCc4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D20 compound treatment 2.328 2.1497 1.1503 1.485 1.2586 0.8745 1.331 1.1202 0.8529 1.6615 0.9902 3614418 BCB03_000719 Cn1c(=O)n2[C@H]3[C@@H]4[C@H](CCN=[N+]=[N-])OC(=O)[C@H](Cc5ccccc5)N4CC3=C[C@@H](C6CC6)n2c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D21 compound treatment 5.343 5.1647 1.4981 4.159 3.9326 1.3648 3.286 3.0752 1.312 2.4104 0.9984 3614420 BCB03_000720 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCc4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D22 compound treatment 2.338 2.1597 1.1524 2.456 2.2296 1.1319 2.413 2.2022 1.1663 1.9922 0.9999 3614421 BCB03_000721 [N-]=[N+]=NCC[C@@H]1OC(=O)[C@H](Cc2ccccc2)N3CC4=CCCC=C[C@H]4[C@H]13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D23 compound treatment 1.869 1.6907 1.0418 2.057 1.8306 1.0443 2.292 2.0812 1.1407 1.863 0.9991 3614424 BCB03_000722 COC(=O)c1cn(CC(=O)N2CCC3(CC2)N(CNC3=O)c4ccccc4)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 D24 compound treatment 2.74 2.5617 1.2269 1.761 1.5346 0.9645 2.5 2.2892 1.1838 1.9487 0.9948 3614425 BCB03_000723 [N-]=[N+]=NCC[C@@H]1OC(=O)[C@H](Cc2ccccc2)N3CC4=CC(=O)[C@H](C5CC5)[C@H]4[C@H]13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E01 mock treatment 1.059 0.88072 0.7449 5.867 5.6406 1.4921 2.692 2.4812 1.2196 1.9957 0.9659 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E02 mock treatment 0.202 0.023718 0.0206 0.367 0.14063 0.1203 0.198 -0.012807 -0.0113 0.0748 0.6106 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E03 compound treatment 4.328 4.1497 1.4204 2.398 2.1716 1.1203 1.359 1.1482 0.8644 1.9659 0.9805 3070935 BCB03_000724 O=C(CCCCCCC(=O)Nc1ccccc1)N/N=C/c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E04 compound treatment 1.957 1.7787 1.065 2.216 1.9896 1.0815 2.447 2.2362 1.1732 1.9167 0.9991 3563137 BCB03_000725 COc1cc2CCN(C)C(C3CC3)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E05 compound treatment 1.667 1.4887 0.9834 1.342 1.1156 0.8203 0.804 0.59319 0.523 1.3433 0.9711 3070936 BCB03_000726 C/C(=N\O)/C(=O)NCCCCCNC(=O)OCc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E06 compound treatment 1.293 1.1147 0.8505 1.836 1.6096 0.9861 2.024 1.8132 1.0774 1.6824 0.9954 3563138 BCB03_000727 COCC#CC1N(C)CCc2cc(OC)c(OC)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E07 compound treatment 0.052 -0.12628 -0.1098 -0.068 -0.29437 -0.2518 -0.519 -0.72981 -0.6435 -0.5803 -0.8294 3070944 BCB03_000728 O/N=C(\Cc1ccccc1)/C(=O)NCCCCCNC(=O)OCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E08 compound treatment -0.519 -0.69728 -0.6064 -0.746 -0.97237 -0.8316 -0.684 -0.89481 -0.7889 -1.2857 -0.9915 3562035 BCB03_000729 COc1ccc(C[N+]2=Cc3cc(OC)c(OC)cc3CC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E09 mock treatment -1.565 -1.7433 -1.5162 -1.315 -1.5414 -1.3182 -1.478 -1.6888 -1.489 -2.4961 -0.9982 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E10 mock treatment 0.083 -0.095282 -0.0829 1.133 0.90663 0.729 0.667 0.45619 0.4022 0.6052 0.7234 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E11 compound treatment -0.669 -0.84728 -0.7369 -0.605 -0.83137 -0.711 -0.31 -0.52081 -0.4592 -1.1011 -0.9811 3188539 BCB03_000730 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccccc4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E12 compound treatment 4.446 4.2677 1.4308 4.926 4.6996 1.4299 4.305 4.0942 1.4266 2.4752 1.0 3563139 BCB03_000731 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E13 compound treatment 0.148 -0.030282 -0.0263 -0.456 -0.68237 -0.5836 -0.098 -0.30881 -0.2723 -0.5093 -0.7903 3188540 BCB03_000732 C[C@H]1ON([C@H]([C@@H]1C(=O)N2[C@H](COC2=O)c3ccccc3)c4ccccc4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E14 compound treatment 2.04 1.8617 1.0857 2.624 2.3976 1.1635 3.779 3.5682 1.3728 2.0912 0.995 3563140 BCB03_000733 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2C=C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E15 compound treatment 2.955 2.7767 1.2612 3.378 3.1516 1.2782 1.912 1.7012 1.0478 2.071 0.9962 3188541 BCB03_000734 C[C@@H]1ON([C@@H]([C@H]1C(=O)O)c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E16 compound treatment 1.864 1.6857 1.0405 1.744 1.5176 0.9594 2.354 2.1432 1.1541 1.8209 0.9971 3563141 BCB03_000735 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2C4CC4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E17 mock treatment -0.254 -0.43228 -0.376 0.0 -0.22637 -0.1936 -0.277 -0.48781 -0.4301 -0.5771 -0.9569 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E18 mock treatment -0.804 -0.98228 -0.8543 -0.707 -0.93337 -0.7982 -0.604 -0.81481 -0.7184 -1.3689 -0.9975 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E19 compound treatment 2.039 1.8607 1.0855 1.814 1.5876 0.9799 1.907 1.6962 1.0464 1.7966 0.9991 3070947 BCB03_000736 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(O)cc4)c5ccc(cc5)C(=O)OC(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E20 compound treatment -0.539 -0.71728 -0.6238 -0.195 -0.42137 -0.3604 -0.191 -0.40181 -0.3543 -0.7728 -0.9625 3563142 BCB03_000737 COCC#CC1N(Cc2ccc(OC)cc2)CCc3cc(OC)c(OC)cc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E21 compound treatment 0.0 -0.17828 -0.1551 0.04 -0.18637 -0.1594 0.379 0.16819 0.1483 -0.0959 -0.3589 3188544 BCB03_000738 C[C@H]1ON([C@H]([C@@H]1C(=O)N2[C@H](COC2=O)c3ccccc3)c4ccc(O)cc4)c5ccc(cc5)C(=O)OC(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E22 compound treatment 0.337 0.15872 0.138 0.703 0.47663 0.4076 0.707 0.49619 0.4375 0.5676 0.9249 3563143 BCB03_000739 COc1cc2CCN(C)C(C)(C)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E23 compound treatment 0.974 0.79572 0.692 0.926 0.69963 0.5983 1.482 1.2712 0.9116 1.2713 0.9844 3188657 BCB03_000740 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(Br)cc4)c5cccc(c5)C(=O)OC(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 E24 compound treatment 1.711 1.5327 0.9968 1.338 1.1116 0.8187 1.5 1.2892 0.9182 1.5783 0.9968 3563144 BCB03_000741 COc1cc2CCN(C)C(C)(C=C)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F01 mock treatment 2.115 1.9367 1.1036 2.25 2.0236 1.0891 2.345 2.1342 1.1521 1.9311 0.9997 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F02 mock treatment 0.422 0.24372 0.212 0.222 -0.00437 -0.0037 0.108 -0.10281 -0.0906 0.0679 0.2944 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F03 compound treatment 2.488 2.3097 1.182 2.902 2.6756 1.2104 2.265 2.0542 1.1348 2.0364 0.9996 3614432 BCB03_000742 COC(=O)c1cn(C[C@@H](Cc2ccccc2)NC(=O)Nc3ccccc3)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F04 compound treatment 0.012 -0.16628 -0.1446 0.477 0.25063 0.2143 0.609 0.39819 0.3511 0.243 0.5572 3614434 BCB03_000743 COC(=O)[C@H](Cc1ccccc1)N[C@H](/C=C/C2CC2)[C@@H](O)CCN=[N+]=[N-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F05 compound treatment 2.388 2.2097 1.1625 2.622 2.3956 1.1632 2.729 2.5182 1.2261 2.0506 0.9997 3614437 BCB03_000744 COC(=O)c1cn(C[C@H](Cc2ccccc2)NC(=O)c3ccccc3)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F06 compound treatment 2.094 1.9157 1.0987 2.644 2.4176 1.1671 0.123 -0.087807 -0.0774 1.2634 0.7873 3614440 BCB03_000745 [N-]=[N+]=NCC[C@@H]1OC(=O)[C@H](Cc2ccccc2)N(CC#C)[C@@H]1/C=C/C3CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F07 compound treatment 2.951 2.7727 1.2606 3.561 3.3346 1.3008 2.765 2.5542 1.2324 2.1903 0.9998 3614442 BCB03_000746 COC(=O)c1cn(CCCNC(=S)Nc2ccc(cc2)[N+](=O)[O-])nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F08 compound treatment 0.347 0.16872 0.1467 0.53 0.30363 0.2597 0.387 0.17619 0.1553 0.3243 0.9644 3614443 BCB03_000747 C=C/C=C/[C@H]1[C@@H]2[C@H](CCN=[N+]=[N-])OC(=O)[C@H](Cc3ccccc3)N2CC1=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F09 mock treatment 0.02 -0.15828 -0.1377 0.411 0.18463 0.1579 -0.292 -0.50281 -0.4433 -0.2443 -0.4982 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F10 mock treatment -0.373 -0.55128 -0.4795 -0.011 -0.23737 -0.203 0.492 0.28119 0.2479 -0.2509 -0.435 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F11 compound treatment 3.089 2.9107 1.2809 4.522 4.2956 1.3976 3.971 3.7602 1.3936 2.351 0.9992 3614446 BCB03_000748 COC(=O)c1cn(CCCNC(=O)Nc2ccccc2)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F12 compound treatment 1.31 1.1317 0.8574 1.276 1.0496 0.7931 0.212 0.001193 0.0011 0.9535 0.8164 3614447 BCB03_000749 COC(=O)[C@H](Cc1ccccc1)N2C[C@](C)(OC(C)C)O[C@@H](CCN=[N+]=[N-])[C@H]2/C=C/C3CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F13 compound treatment 1.078 0.89972 0.7543 0.856 0.62963 0.5385 1.13 0.91919 0.7629 1.1869 0.9887 3614451 BCB03_000750 COC(=O)c1cn(CCNC(=O)Nc2ccccc2)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F14 compound treatment 2.193 2.0147 1.1214 2.375 2.1486 1.1156 2.019 1.8082 1.0761 1.9128 0.9998 3614452 BCB03_000751 COC(=O)C1(CCCC1)C2CC3=C[C@@H](C4CC4)n5n([C@H]3[C@@H]2[C@@H](O)CCO)c(=O)n(C)c5=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F15 compound treatment 2.41 2.2317 1.1669 3.768 3.5416 1.3246 3.326 3.1152 1.3174 2.199 0.9984 3614455 BCB03_000752 COC(=O)c1cn(CCCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c3ccc(C)cc3)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F16 compound treatment 3.879 3.7007 1.3771 3.125 2.8986 1.2439 4.2 3.9892 1.4166 2.3311 0.9985 3614458 BCB03_000753 OCC[C@@H]1OC(=O)C2(CCCC2)N3CC4=CC(=O)[C@H](C5CC5)[C@H]4[C@H]13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F17 mock treatment 0.012 -0.16628 -0.1446 0.168 -0.05837 -0.0499 0.03 -0.18081 -0.1594 -0.2044 -0.9249 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F18 mock treatment 0.087 -0.091282 -0.0794 0.071 -0.15537 -0.1329 -0.332 -0.54281 -0.4786 -0.3989 -0.793 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F19 compound treatment 3.344 3.1657 1.3153 3.882 3.6556 1.3369 3.151 2.9402 1.2931 2.2778 0.9999 3614462 BCB03_000754 COC(=O)c1cn(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c3ccc(C)cc3)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F20 compound treatment -0.327 -0.50528 -0.4395 0.884 0.65763 0.5624 0.385 0.17419 0.1536 0.1597 0.2187 3563105 BCB03_000755 COC(=O)C1=CN(C)C(C=C)c2ccccc2C=C1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F21 compound treatment 0.426 0.24772 0.2154 3.886 3.6596 1.3373 2.949 2.7382 1.2626 1.6255 0.8778 3614464 BCB03_000756 COC(=O)c1cn(CCNC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F22 compound treatment 1.212 1.0337 0.8163 1.449 1.2226 0.8614 3.19 2.9792 1.2986 1.7184 0.9768 3563108 BCB03_000757 COC(=O)C1=CN(C)C(C2CC2)c3ccccc3C=C1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F23 compound treatment 3.893 3.7147 1.3786 5.275 5.0486 1.4549 3.895 3.6842 1.3855 2.4358 0.9997 3614467 BCB03_000758 COC(=O)c1cn(C[C@@H]2CCCN2S(=O)(=O)c3ccc(C)cc3)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 F24 compound treatment 1.644 1.4657 0.9762 1.974 1.7476 1.0233 1.933 1.7222 1.0535 1.7627 0.9995 3188926 BCB03_000759 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccc(nc5)C(F)(F)F)C(C)(C)C4CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G01 compound treatment -0.278 -0.45628 -0.3968 0.703 0.47663 0.4076 0.767 0.55619 0.4904 0.2894 0.3853 3188658 BCB03_000760 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(Br)cc4)c5ccc(cc5)C(=O)OC(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G02 compound treatment 0.096 -0.082282 -0.0716 4.564 4.3376 1.4012 3.88 3.6692 1.3839 1.5667 0.795 3563145 BCB03_000761 COCC#CC1(C)N(C)CCc2cc(OC)c(OC)cc21 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G03 mock treatment 0.542 0.36372 0.3163 0.733 0.50663 0.4333 0.465 0.25419 0.2241 0.5622 0.9669 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G04 mock treatment 0.711 0.53272 0.4633 0.514 0.28763 0.246 0.551 0.34019 0.2999 0.5827 0.9643 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G05 compound treatment 2.285 2.1067 1.1413 2.134 1.9076 1.0627 2.819 2.6082 1.2415 1.9893 0.998 3188659 BCB03_000762 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4cccc(NC(=O)OCC5c6ccccc6-c7ccccc57)c4)c8ccc(I)cc8 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G06 compound treatment -0.25 -0.42828 -0.3725 -0.513 -0.73937 -0.6323 -0.174 -0.38481 -0.3393 -0.776 -0.9598 3563146 BCB03_000763 COc1ccc(C[N+]2=C(C)c3cc(OC)c(OC)cc3CC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G07 compound treatment 2.158 1.9797 1.1135 3.142 2.9156 1.2463 2.056 1.8452 1.0855 1.9891 0.9981 3188672 BCB03_000764 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(OC(=O)OC(C)(C)C)cc4)c5ccc(I)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G08 compound treatment 0.525 0.34672 0.3015 1.853 1.6266 0.9909 1.43 1.2192 0.8922 1.2613 0.9226 3563147 BCB03_000765 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2(C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G09 compound treatment 2.45 2.2717 1.1747 2.053 1.8266 1.0433 2.783 2.5722 1.2354 1.9938 0.9976 3188673 BCB03_000766 COC(=O)CCCCCCC(=O)Nc1ccc(NC(=O)CCCC[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G10 compound treatment 1.903 1.7247 1.0509 2.647 2.4206 1.1676 1.407 1.1962 0.8833 1.7909 0.9937 3563148 BCB03_000767 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2(C)C=C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G11 compound treatment 1.371 1.1927 0.8814 1.354 1.1276 0.8251 1.444 1.2332 0.8975 1.5034 0.9994 3188674 BCB03_000768 CC(C)[C@H]1COC(=O)N1C(=O)[C@@H]2[C@@H](C)ON([C@@H]2c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G12 compound treatment 0.032 -0.14628 -0.1272 0.98 0.75363 0.6445 0.291 0.080193 0.0707 0.3395 0.5138 3563149 BCB03_000769 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2(C)C4CC4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G13 compound treatment 0.08 -0.098282 -0.0855 -0.538 -0.76437 -0.6537 -0.065 -0.27581 -0.2432 -0.5672 -0.8071 3188675 BCB03_000770 CC(C)[C@@H](CO)NC(=O)[C@@H]1[C@@H](C)ON([C@@H]1c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G14 compound treatment -0.437 -0.61528 -0.5351 2.296 2.0696 1.0991 2.526 2.3152 1.1888 1.012 0.5935 3563150 BCB03_000771 COCC#CC1(C)N(Cc2ccc(OC)cc2)CCc3cc(OC)c(OC)cc31 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G15 compound treatment 1.575 1.3967 0.954 1.754 1.5276 0.9624 0.096 -0.11481 -0.1012 1.048 0.7712 3071001 BCB03_000772 COC(=O)[C@@H]1N[C@H]2[C@@H](COc3ccccc23)[C@@H]1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G16 compound treatment 1.675 1.4967 0.9858 1.085 0.85863 0.7056 1.352 1.1412 0.8615 1.4739 0.991 3563151 BCB03_000773 COc1cc2CC(C)N(C)C(C)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G17 compound treatment -0.274 -0.45228 -0.3934 -0.568 -0.79437 -0.6794 -0.68 -0.89081 -0.7854 -1.0728 -0.9661 3071002 BCB03_000774 OCC1CC(=NO1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G18 compound treatment 1.437 1.2587 0.9061 1.467 1.2406 0.868 0.864 0.65319 0.5759 1.3568 0.9827 3563152 BCB03_000775 COc1cc2CC(C)N(C)C(C=C)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G19 mock treatment 0.172 -0.0062825 -0.0055 -0.008 -0.23437 -0.2004 -0.294 -0.50481 -0.4451 -0.3758 -0.7699 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G20 mock treatment -0.093 -0.27128 -0.2359 -0.073 -0.29937 -0.256 -0.192 -0.40281 -0.3551 -0.4891 -0.9834 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G21 compound treatment 0.832 0.65372 0.5685 0.325 0.09863 0.0844 0.548 0.33719 0.2973 0.5486 0.8478 3071004 BCB03_000776 O[C@H](C=C)[C@H]1CC(=NO1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G22 compound treatment 2.256 2.0777 1.1351 4.522 4.2956 1.3976 3.225 3.0142 1.3035 2.2149 0.9964 3563153 BCB03_000777 COc1cc2CC(C)N(C)C(C3CC3)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G23 compound treatment -0.215 -0.39328 -0.342 0.253 0.02663 0.0228 -0.547 -0.75781 -0.6681 -0.5701 -0.7591 3414065 BCB03_000778 O[C@@H]([C@H]1CC(=NO1)c2ccccc2)[C@@H]3CC(=NO3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 G24 compound treatment 0.729 0.55072 0.479 0.355 0.12863 0.11 0.236 0.025193 0.0222 0.3529 0.7173 3563154 BCB03_000779 COCC#CC1N(C)C(C)Cc2cc(OC)c(OC)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H01 compound treatment 0.689 0.51072 0.4442 1.413 1.1866 0.848 3.566 3.3552 1.348 1.5243 0.922 3614478 BCB03_000780 COC(=O)c1cn(CC(=O)N2CCN(C)CC2)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H02 compound treatment 6.144 5.9657 1.5456 5.617 5.3906 1.4771 2.817 2.6062 1.2412 2.4618 0.9958 3061928 BCB03_000781 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H03 mock treatment 0.985 0.80672 0.7016 0.667 0.44063 0.3768 0.911 0.70019 0.6173 0.9791 0.9716 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H04 mock treatment -0.527 -0.70528 -0.6134 -0.827 -1.0534 -0.9009 -0.687 -0.89781 -0.7916 -1.3313 -0.9883 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H05 compound treatment -0.214 -0.39228 -0.3412 2.643 2.4166 1.1669 0.389 0.17819 0.1571 0.5675 0.4629 3614479 BCB03_000782 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cn2cc(nn2)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H06 compound treatment 1.176 0.99772 0.8003 1.608 1.3816 0.9168 1.696 1.4852 0.9844 1.5597 0.9965 3614483 BCB03_000783 COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H07 compound treatment 1.74 1.5617 1.0054 1.791 1.5646 0.9733 2.366 2.1552 1.1566 1.8101 0.9971 3614485 BCB03_000784 COC(=O)[C@@H](NC(=O)Cn1cc(nn1)C(=O)OC)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H08 mock treatment 0.389 0.21072 0.1833 0.056 -0.17037 -0.1457 0.349 0.13819 0.1218 0.092 0.3487 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H09 compound treatment 1.623 1.4447 0.9696 1.826 1.5996 0.9833 0.479 0.26819 0.2365 1.264 0.9022 3614488 BCB03_000785 CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn3cc(nn3)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H10 mock treatment -1.984 -2.1623 -1.8806 0.585 0.35863 0.3067 0.258 0.047193 0.0416 -0.8846 -0.4642 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H11 compound treatment 1.421 1.2427 0.9002 1.494 1.2676 0.8777 1.483 1.2722 0.912 1.5531 0.9999 3614492 BCB03_000786 COC(=O)c1cn(nn1)c2cccc(N)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H12 mock treatment 0.343 0.16472 0.1433 0.307 0.08063 0.069 0.422 0.21119 0.1862 0.23 0.9395 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H13 compound treatment 1.018 0.83972 0.7241 1.748 1.5216 0.9606 2.114 1.9032 1.0997 1.6076 0.9863 3614494 BCB03_000787 COC(=O)c1cn(CC(=O)N2CCN(CC2)c3ccccc3)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H14 mock treatment -0.117 -0.29528 -0.2568 -0.068 -0.29437 -0.2518 -0.169 -0.37981 -0.3349 -0.487 -0.991 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H15 compound treatment 5.038 4.8597 1.4772 5.096 4.8696 1.4424 7.049 6.8382 1.6036 2.6115 0.9989 3614495 BCB03_000788 COC(=O)c1cn(CC(=O)N2CCOCC2)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H16 mock treatment -0.636 -0.81428 -0.7082 -0.792 -1.0184 -0.8709 -0.68 -0.89081 -0.7854 -1.3652 -0.9965 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H17 compound treatment 0.143 -0.035282 -0.0307 -0.341 -0.56737 -0.4852 1.282 1.0712 0.8324 0.1827 0.1895 3614498 BCB03_000789 COC(=O)c1cn(CC(=O)Nc2ccc(OC)c(OC)c2)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H18 mock treatment 0.069 -0.10928 -0.095 -0.257 -0.48337 -0.4134 0.023 -0.18781 -0.1656 -0.3891 -0.8546 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H19 mock treatment -0.176 -0.35428 -0.3081 -0.17 -0.39637 -0.339 -0.071 -0.28181 -0.2485 -0.5171 -0.9922 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H20 mock treatment 0.42 0.24172 0.2102 0.203 -0.02337 -0.02 0.487 0.27619 0.2435 0.2504 0.7769 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H21 compound treatment 0.327 0.14872 0.1293 0.461 0.23463 0.2007 0.007 -0.20381 -0.1797 0.0868 0.2904 3614499 BCB03_000790 COC(=O)c1cn(CC(=O)Nc2cc(OC)ccc2OC)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H22 mock treatment -0.028 -0.20628 -0.1794 0.014 -0.21237 -0.1816 -0.386 -0.59681 -0.5262 -0.5122 -0.8758 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H23 compound treatment 1.308 1.1297 0.8566 1.209 0.98263 0.764 1.245 1.0342 0.8163 1.4069 0.9989 3614501 BCB03_000791 COC(=O)c1cn(CC(=O)Nc2nccs2)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 H24 mock treatment 0.065 -0.11328 -0.0985 0.14 -0.08637 -0.0739 0.09 -0.12081 -0.1065 -0.161 -0.989 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I01 compound treatment 4.492 4.3137 1.4347 1.957 1.7306 1.0189 2.654 2.4432 1.2128 2.1168 0.9905 3071008 BCB03_000792 CC[C@H](C)C(=O)O[C@H]1CC[C@@]2(C)C(CCC3=C2CC[C@]4(C)[C@H](CC[C@@]34C)[C@H](C)CCCC(C)C)C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I02 compound treatment 1.486 1.3077 0.9237 2.3 2.0736 1.0999 2.625 2.4142 1.2075 1.8655 0.9942 3563155 BCB03_000793 COc1ccc(C[N+]2=Cc3cc(OC)c(OC)cc3CC2C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I03 compound treatment 1.798 1.6197 1.0222 1.725 1.4986 0.9537 1.123 0.91219 0.7595 1.5793 0.9926 3188792 BCB03_000794 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)CCl)C(C)(C)C4CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I04 compound treatment 3.217 3.0387 1.2986 3.449 3.2226 1.2872 3.779 3.5682 1.3728 2.2855 0.9996 3563156 BCB03_000795 COc1ccc(CN2C(C)Cc3cc(OC)c(OC)cc3C2C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I05 mock treatment -0.111 -0.28928 -0.2516 -0.189 -0.41537 -0.3552 -0.24 -0.45081 -0.3975 -0.5798 -0.9837 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I06 mock treatment -0.509 -0.68728 -0.5977 -0.742 -0.96837 -0.8282 -0.6 -0.81081 -0.7149 -1.236 -0.9914 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I07 compound treatment 1.605 1.4267 0.9638 1.203 0.97663 0.7613 1.475 1.2642 0.9091 1.5208 0.9953 3188805 BCB03_000796 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)C(C)(C)C)C(C)(C)C4CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I08 compound treatment 2.321 2.1427 1.1489 1.549 1.3226 0.897 2.813 2.6022 1.2405 1.8974 0.9913 3563157 BCB03_000797 COc1ccc(CN2C(C)Cc3cc(OC)c(OC)cc3C2C=C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I09 compound treatment -0.635 -0.81328 -0.7073 -0.372 -0.59837 -0.5117 -0.29 -0.50081 -0.4416 -0.9588 -0.98 3188806 BCB03_000798 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccccc5)C(C)(C)C4CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I10 compound treatment 2.196 2.0177 1.122 2.617 2.3906 1.1623 2.51 2.2992 1.1857 2.0034 0.9997 3563158 BCB03_000799 COc1ccc(CN2C(C)Cc3cc(OC)c(OC)cc3C2C4CC4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I11 compound treatment 1.881 1.7027 1.0451 1.617 1.3906 0.9197 1.475 1.2642 0.9091 1.6592 0.9979 3188807 BCB03_000800 COc1ccc(cc1)C(=O)O[C@H]2CC[C@@]3(C)C(CCC4=C3CC[C@]5(C)[C@H](CC[C@@]45C)[C@H](C)CCCC(C)C)C2(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I12 compound treatment 0.815 0.63672 0.5538 0.648 0.42163 0.3606 0.544 0.33319 0.2938 0.6975 0.9645 3563159 BCB03_000801 COCC#CC1N(Cc2ccc(OC)cc2)C(C)Cc3cc(OC)c(OC)cc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I13 compound treatment 0.244 0.065718 0.0572 0.11 -0.11637 -0.0995 -0.089 -0.29981 -0.2643 -0.1771 -0.6145 3071124 BCB03_000802 COc1cccc(c1)C(=O)O[C@H]2CC[C@@]3(C)C(CCC4=C3CC[C@]5(C)[C@H](CC[C@@]45C)[C@H](C)CCCC(C)C)C2(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I14 compound treatment 1.426 1.2477 0.9021 1.845 1.6186 0.9887 2.726 2.5152 1.2256 1.7992 0.9914 3614506 BCB03_000803 CCCCOc1ccc(/C=C/C(=O)NO)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I15 compound treatment 3.284 3.1057 1.3076 2.085 1.8586 1.0511 0.188 -0.022807 -0.0201 1.3501 0.8047 3188924 BCB03_000804 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccc(Br)cc5)C(C)(C)C4CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I16 compound treatment 0.167 -0.011282 -0.0098 0.956 0.72963 0.624 0.963 0.75219 0.6632 0.7375 0.8098 3614510 BCB03_000805 ONC(=O)/C=C/c1ccc(OC2CCCCC2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I17 compound treatment -0.049 -0.22728 -0.1977 -0.98 -1.2064 -1.0317 0.318 0.10719 0.0945 -0.6552 -0.6212 3188925 BCB03_000806 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccc(N)cc5)C(C)(C)C4CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I18 compound treatment 0.023 -0.15528 -0.1351 0.008 -0.21837 -0.1868 0.231 0.020193 0.0178 -0.1755 -0.7593 3614513 BCB03_000807 COc1ccc(/C=C/C(=O)NO)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I19 compound treatment 0.615 0.43672 0.3798 0.766 0.53963 0.4615 0.955 0.74419 0.6561 0.8646 0.9741 3614517 BCB03_000808 COC(=O)[C@H](Cc1ccccc1)N(CC#C)O[C@@H](/C=C/[C@@H](O)Cc2ccccc2)C3CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I20 compound treatment -0.937 -1.1153 -0.97 -0.461 -0.68737 -0.5879 -0.593 -0.80381 -0.7087 -1.3086 -0.9784 3614521 BCB03_000809 ONC(=O)/C=C/c1ccc(O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I21 mock treatment -2.341 -2.5193 -2.191 -2.416 -2.6424 -2.2598 -1.76 -1.9708 -1.7376 -3.5729 -0.9938 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I22 mock treatment -0.124 -0.30228 -0.2629 -0.275 -0.50137 -0.4288 -0.03 -0.24081 -0.2123 -0.5219 -0.956 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I23 compound treatment 1.684 1.5057 0.9886 1.596 1.3696 0.9128 1.17 0.95919 0.7821 1.5493 0.9955 3614524 BCB03_000810 COC(=O)[C@H](Cc1ccccc1)N2CC3=CCCC=C[C@H]3[C@@H]2[C@@H](O)Cc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 I24 compound treatment 1.277 1.0987 0.8439 1.102 0.87563 0.714 0.443 0.23219 0.2047 1.0176 0.9052 3614525 BCB03_000811 ONC(=O)/C=C/c1ccc(OCCc2ccccc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J01 compound treatment 1.995 1.8167 1.0746 2.454 2.2276 1.1315 2.291 2.0802 1.1405 1.9322 0.9997 3614528 BCB03_000812 COC(=O)c1cn(CC(=O)Nc2ccon2)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J02 mock treatment 0.039 -0.13928 -0.1211 0.313 0.08663 0.0741 0.349 0.13819 0.1218 0.0432 0.2308 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J03 compound treatment 1.421 1.2427 0.9002 0.372 0.14563 0.1245 0.368 0.15719 0.1386 0.6717 0.7306 3614530 BCB03_000813 COC(=O)c1cn(C[C@H](Cc2ccccc2)NC(=O)Nc3ccccc3)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J04 mock treatment 0.133 -0.045282 -0.0394 0.06 -0.16637 -0.1423 0.56 0.34919 0.3079 0.0729 0.2134 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J05 mock treatment 0.265 0.086718 0.0754 -0.054 -0.28037 -0.2398 0.0 -0.21081 -0.1859 -0.2022 -0.6468 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J06 mock treatment 0.093 -0.085282 -0.0742 0.226 -3.6997E-4 -3.0E-4 -0.019 -0.22981 -0.2026 -0.16 -0.7415 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J07 compound treatment 3.182 3.0037 1.2939 4.532 4.3056 1.3985 3.765 3.5542 1.3712 2.3461 0.9995 3614532 BCB03_000814 O=C(Cn1cc(nn1)C2(CCCCC2)NC(=O)Nc3ccccc3)N4CCN(CC4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J08 mock treatment -0.705 -0.88328 -0.7682 0.054 -0.17237 -0.1474 -0.212 -0.42281 -0.3728 -0.7439 -0.8585 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J09 compound treatment 0.829 0.65072 0.5659 1.359 1.1326 0.827 1.206 0.99519 0.7988 1.2654 0.9874 3614534 BCB03_000815 NC(=N)NCc1cn(CC(=O)N2CCN(CC2)c3ccccc3)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J10 mock treatment 0.837 0.65872 0.5729 1.149 0.92263 0.7365 1.303 1.0922 0.8413 1.2417 0.9883 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J11 compound treatment 3.011 2.8327 1.2696 4.968 4.7416 1.4331 3.0 2.7892 1.2706 2.2939 0.9983 3614535 BCB03_000816 CC(=O)Nc1ccccc1c2cn(CC(=O)N3CCN(CC3)c4ccccc4)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J12 mock treatment -0.732 -0.91028 -0.7917 -0.65 -0.87637 -0.7495 -0.882 -1.0928 -0.9635 -1.4461 -0.9939 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J13 compound treatment 1.408 1.2297 0.8954 1.102 0.87563 0.714 2.1 1.8892 1.0963 1.5621 0.9853 3614536 BCB03_000817 O=C(Cn1cc(nn1)C2(CCCCC2)NC(=O)Nc3ccccc3)N4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J14 mock treatment 0.243 0.064718 0.0563 -0.199 -0.42537 -0.3638 -0.109 -0.31981 -0.282 -0.3403 -0.7339 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J15 compound treatment 3.92 3.7417 1.3814 3.241 3.0146 1.2601 2.957 2.7462 1.2639 2.2547 0.9991 3614537 BCB03_000818 CC(=O)Nc1ccccc1c2cn(CC(=O)N3CCOCC3)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J16 mock treatment 0.194 0.015718 0.0137 0.082 -0.14437 -0.1235 0.018 -0.19281 -0.17 -0.1615 -0.7672 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J17 compound treatment 3.791 3.6127 1.3678 4.009 3.7826 1.35 3.321 3.1102 1.3167 2.3293 0.9999 3556424 BCB03_000819 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCc4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J18 mock treatment -0.189 -0.36728 -0.3194 0.336 0.10963 0.0938 -0.327 -0.53781 -0.4742 -0.4041 -0.6974 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J19 compound treatment 2.118 1.9397 1.1043 2.411 2.1846 1.1229 3.565 3.3542 1.3478 2.0641 0.9957 3614538 BCB03_000820 Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn3cc(nn3)c4ccccc4N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J20 mock treatment 0.139 -0.039282 -0.0342 -0.038 -0.26437 -0.2261 -0.533 -0.74381 -0.6558 -0.5289 -0.7615 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J21 mock treatment -0.155 -0.33328 -0.2899 0.072 -0.15437 -0.132 0.372 0.16119 0.1421 -0.1615 -0.4631 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J22 mock treatment 0.803 0.62472 0.5433 1.107 0.88063 0.7164 0.638 0.42719 0.3766 0.9448 0.9692 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J23 compound treatment 2.185 2.0067 1.1196 3.432 3.2056 1.285 2.153 1.9422 1.1091 2.0286 0.9976 3614540 BCB03_000821 Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCn3cc(nn3)c4ccccc4N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 J24 mock treatment -0.572 -0.75028 -0.6525 -0.797 -1.0234 -0.8752 -0.59 -0.80081 -0.7061 -1.2897 -0.992 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K01 compound treatment -0.454 -0.63228 -0.5499 -0.481 -0.70737 -0.605 -0.332 -0.54281 -0.4786 -0.9431 -0.9955 3614545 BCB03_000822 COC(=O)[C@H](Cc1ccccc1)N2CC3=CC(=O)[C@H](C4CC4)[C@H]3[C@@H]2[C@@H](O)Cc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K02 compound treatment 1.944 1.7657 1.0616 1.89 1.6636 1.0011 1.655 1.4442 0.9713 1.7517 0.9993 3614548 BCB03_000823 COc1ccc(CCCOc2ccc(/C=C/C(=O)NO)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K03 compound treatment 3.268 3.0897 1.3055 1.519 1.2926 0.8866 2.495 2.2842 1.1828 1.9485 0.988 3614553 BCB03_000824 O=C1C=C2CN3[C@H]([C@@H]2[C@H]1C4CC4)[C@H](Cc5ccccc5)OC(=O)[C@@H]3Cc6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K04 compound treatment 0.808 0.62972 0.5477 1.523 1.2966 0.888 1.67 1.4592 0.9761 1.3924 0.9746 3614558 BCB03_000825 ONC(=O)/C=C/c1ccc(OCCc2ccccn2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K05 compound treatment 1.725 1.5467 1.001 2.08 1.8536 1.0499 0.15 -0.060807 -0.0536 1.1531 0.7944 3614560 BCB03_000826 COC(=O)C1(CCCC1)N2CC3=CCCC=C[C@H]3[C@@H]2[C@@H](O)Cc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K06 compound treatment -0.032 -0.21028 -0.1829 -0.859 -1.0854 -0.9282 -0.704 -0.91481 -0.8066 -1.1072 -0.8906 3614562 BCB03_000827 ONC(=O)/C=C/c1ccc(OCCNCc2ccccc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K07 mock treatment 0.213 0.034718 0.0302 -0.299 -0.52537 -0.4493 0.551 0.34019 0.2999 -0.0688 -0.1272 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K08 mock treatment 0.106 -0.072282 -0.0629 -0.351 -0.57737 -0.4938 0.174 -0.036807 -0.0325 -0.3401 -0.6818 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K09 compound treatment 0.227 0.048718 0.0424 0.946 0.71963 0.6154 0.52 0.30919 0.2726 0.5372 0.7965 3614565 BCB03_000828 C=C/C=C/[C@H]1[C@@H]2[C@H](Cc3ccccc3)OC(=O)C4(CCCC4)N2CC1=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K10 compound treatment -0.524 -0.70228 -0.6108 -0.326 -0.55237 -0.4724 -0.478 -0.68881 -0.6073 -0.976 -0.9935 1065487 BCB03_000829 ONC(=O)CCCc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K11 compound treatment 1.243 1.0647 0.8297 0.596 0.36963 0.3161 0.589 0.37819 0.3334 0.854 0.9005 3614570 BCB03_000830 O=C1O[C@@H](Cc2ccccc2)[C@H]3[C@@H]4C=CCCC=C4CN3C51CCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K12 compound treatment -0.552 -0.73028 -0.6351 0.316 0.08963 0.0767 -0.442 -0.65281 -0.5756 -0.6547 -0.7608 3614573 BCB03_000831 CCCC(CCC)C(=O)NO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K13 compound treatment -0.297 -0.47528 -0.4134 0.039 -0.18737 -0.1602 1.459 1.2482 0.9031 0.1902 0.1891 3614575 BCB03_000832 COC(=O)C1(CCCC1)N2CC3=C[C@@H]([C@@H](O)Cc4ccccc4)n5n([C@@H]3[C@H](O2)C6CC6)c(=O)n(C)c5=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K14 compound treatment 1.836 1.6577 1.0328 1.768 1.5416 0.9665 2.376 2.1652 1.1587 1.8233 0.9971 3614578 BCB03_000833 Oc1ccc2ncnc(NCC=C)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K15 mock treatment 0.259 0.080718 0.0702 -0.793 -1.0194 -0.8718 -0.043 -0.25381 -0.2238 -0.592 -0.6557 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K16 mock treatment 0.355 0.17672 0.1537 0.074 -0.15237 -0.1303 0.442 0.23119 0.2038 0.1312 0.4577 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K17 compound treatment 1.851 1.6727 1.0369 1.469 1.2426 0.8687 2.171 1.9602 1.1133 1.743 0.9949 3614579 BCB03_000834 COC(=O)C1(CCCC1)N2CC3=C[C@@H](C4CC4)n5n([C@H]3[C@@H]2[C@@H](O)Cc6ccccc6)c(=O)n(C)c5=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K18 compound treatment -0.149 -0.32728 -0.2846 0.223 -0.00337 -0.0029 0.269 0.058193 0.0513 -0.1364 -0.4715 3614582 BCB03_000835 CCCNc1ncnc2ccc(O)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K19 compound treatment -0.765 -0.94328 -0.8204 -0.15 -0.37637 -0.3219 0.339 0.12819 0.113 -0.5942 -0.6688 3614584 BCB03_000836 COC(=O)C1(CCCC1)N2C[C@](C)(OC)O[C@@H](Cc3ccccc3)[C@H]2/C=C/C4CC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K20 compound treatment 0.588 0.40972 0.3563 0.434 0.20763 0.1776 0.794 0.58319 0.5142 0.6051 0.9305 2065681 BCB03_000837 CC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K21 compound treatment 1.147 0.96872 0.7871 1.346 1.1196 0.8219 1.411 1.2002 0.8849 1.4398 0.9988 3614590 BCB03_000838 COC(=O)C1(CCCC1)N2CC(=C)[C@@H](/C=C/C=C)[C@@H]2[C@@H](O)Cc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K22 compound treatment 0.513 0.33472 0.2911 0.6 0.37363 0.3195 0.738 0.52719 0.4648 0.6209 0.9782 3216001 BCB03_000839 COCC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K23 mock treatment -0.349 -0.52728 -0.4586 -0.409 -0.63537 -0.5434 -0.61 -0.82081 -0.7237 -0.9963 -0.982 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 K24 mock treatment 0.429 0.25072 0.2181 0.037 -0.18937 -0.162 -0.931 -1.1418 -1.0067 -0.5488 -0.5264 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L01 compound treatment 0.303 0.12472 0.1085 1.208 0.98163 0.7636 1.074 0.86319 0.735 0.9278 0.8709 3614594 BCB03_000840 Nc1ccccc1c2cn(CC(=O)Nc3nccs3)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L02 mock treatment 0.15 -0.028282 -0.0246 -0.132 -0.35837 -0.3065 -0.325 -0.53581 -0.4724 -0.4639 -0.823 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L03 compound treatment 4.152 3.9737 1.4043 4.391 4.1646 1.3862 4.437 4.2262 1.4386 2.4417 0.9999 3614596 BCB03_000841 Nc1ccccc1c2cn(CC(=O)Nc3ccon3)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L04 mock treatment -0.386 -0.56428 -0.4908 -0.796 -1.0224 -0.8744 -0.551 -0.76181 -0.6717 -1.1759 -0.9744 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L05 compound treatment 4.647 4.4687 1.4475 1.695 1.4686 0.9445 4.386 4.1752 1.434 2.2089 0.9836 3556414 BCB03_000842 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L06 mock treatment -0.103 -0.28128 -0.2446 -0.165 -0.39137 -0.3347 -0.165 -0.37581 -0.3313 -0.5258 -0.9907 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L07 mock treatment -0.303 -0.48128 -0.4186 0.069 -0.15737 -0.1346 -0.011 -0.22181 -0.1956 -0.4323 -0.8983 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L08 mock treatment 0.037 -0.14128 -0.1229 -0.044 -0.27037 -0.2312 0.131 -0.079807 -0.0704 -0.2451 -0.9038 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L09 compound treatment 1.651 1.4727 0.9784 1.441 1.2146 0.8585 1.593 1.3822 0.9507 1.6094 0.9985 3556416 BCB03_000843 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L10 mock treatment 0.136 -0.042282 -0.0368 0.113 -0.11337 -0.097 0.521 0.31019 0.2735 0.0807 0.2759 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L11 compound treatment 0.948 0.76972 0.6694 0.93 0.70363 0.6018 0.882 0.67119 0.5918 1.0756 0.9985 3614599 BCB03_000844 CN1C(=O)[C@@H]2[C@H](C1=O)[C@]34COC[C@@H](N4C(=O)[C@@]2(O3)C(=O)C)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L12 mock treatment 0.189 0.010718 0.0093 -0.102 -0.32837 -0.2808 0.292 0.081193 0.0716 -0.1154 -0.3981 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L13 compound treatment 0.796 0.61772 0.5372 0.944 0.71763 0.6137 1.041 0.83019 0.7179 1.079 0.993 3614605 BCB03_000845 Cc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2Cn3cc(nn3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L14 mock treatment 0.338 0.15972 0.1389 0.079 -0.14737 -0.126 0.059 -0.15181 -0.1338 -0.0698 -0.3031 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L15 mock treatment 0.714 0.53572 0.4659 0.602 0.37563 0.3212 0.538 0.32719 0.2885 0.621 0.9777 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L16 mock treatment -0.656 -0.83428 -0.7256 -0.632 -0.85837 -0.7341 -0.556 -0.76681 -0.6761 -1.2331 -0.9994 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L17 compound treatment 1.139 0.96072 0.7834 0.469 0.24263 0.2075 1.824 1.6132 1.023 1.1627 0.8909 3614607 BCB03_000846 CN1C(=O)[C@H]2[C@@H](C1=O)[C@@]34COC[C@@H](N4C(=O)[C@]2(O3)C(=O)C)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L18 mock treatment 0.014 -0.16428 -0.1429 0.009 -0.21737 -0.1859 -0.131 -0.34181 -0.3014 -0.3638 -0.9528 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L19 compound treatment 1.406 1.2277 0.8947 1.828 1.6016 0.9839 1.342 1.1312 0.8575 1.5796 0.9983 3614609 BCB03_000847 CC(=O)[C@@]1(O[C@@]23COC[C@@H](N3C1=O)c4ccccc4)[C@H]5[C@@H]2C(=O)N(C5=O)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L20 mock treatment 0.059 -0.11928 -0.1037 0.215 -0.01137 -0.0097 0.26 0.049193 0.0434 -0.0405 -0.3586 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L21 compound treatment 0.532 0.35372 0.3076 0.594 0.36763 0.3144 0.24 0.029193 0.0257 0.374 0.8488 3614611 BCB03_000848 CC(=O)[C@]1(O[C@]23COC[C@@H](N3C1=O)c4ccccc4)[C@@H]5[C@H]2C(=O)N(C5=O)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L22 mock treatment 0.115 -0.063282 -0.055 0.32 0.09363 0.0801 -0.217 -0.42781 -0.3772 -0.2033 -0.522 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L23 mock treatment 0.23 0.051718 0.045 -0.477 -0.70337 -0.6015 0.021 -0.18981 -0.1673 -0.4179 -0.6676 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 L24 mock treatment -0.05 -0.22828 -0.1985 -0.345 -0.57137 -0.4886 0.075 -0.13581 -0.1197 -0.4659 -0.8614 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M01 compound treatment 3.947 3.7687 1.3841 3.351 3.1246 1.2747 2.521 2.3102 1.1879 2.2209 0.998 3614612 BCB03_000849 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3CC4=CC(=O)[C@H](C5CC5)[C@H]4[C@@H]3[C@@H](O)Cc6ccccc6)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M02 compound treatment 3.136 2.9577 1.2875 5.308 5.0816 1.4571 5.693 5.4822 1.5319 2.4691 0.9974 3215997 BCB03_000850 OB1C[C@@H]2[C@H]3[C@@H](CC(=C2[C@H](O1)c4ccccc4)COc5ccccc5)C(=O)N(Cc6ccccc6)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M03 compound treatment 2.633 2.4547 1.2086 1.83 1.6036 0.9844 1.525 1.3142 0.9272 1.8014 0.9933 3614614 BCB03_000851 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3CC(=C)[C@@H](/C=C/C=C)[C@@H]3[C@@H](O)Cc4ccccc4)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M04 compound treatment 1.421 1.2427 0.9002 2.845 2.6186 1.2013 2.674 2.4632 1.2164 1.9156 0.9914 3216003 BCB03_000852 CN1C(=O)[C@@H]2CC(=C3[C@H](OB(O)C[C@@H]3[C@@H]2C1=O)c4ccccc4)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M05 compound treatment 2.096 1.9177 1.0991 1.394 1.1676 0.8407 1.488 1.2772 0.9138 1.6476 0.9935 3614616 BCB03_000853 O=C1C=C2CN3[C@H]([C@@H]2[C@H]1C4CC4)[C@H](Cc5ccccc5)OC(=O)C63CCCC6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M06 compound treatment 0.821 0.64272 0.559 0.873 0.64663 0.553 1.886 1.6752 1.0406 1.2428 0.9529 3215999 BCB03_000854 COCC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)N(C)C3=O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M07 compound treatment 0.486 0.30772 0.2676 0.573 0.34663 0.2964 1.328 1.1172 0.8517 0.8174 0.8689 3614620 BCB03_000855 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N[C@@H](/C=C/C3CC3)[C@H](O)Cc4ccccc4)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M08 compound treatment 1.167 0.98872 0.7963 1.695 1.4686 0.9445 2.013 1.8022 1.0745 1.6254 0.9927 3215995 BCB03_000856 CN1C(=O)[C@@H]2CC(=C3[C@H](OB(O)C[C@@H]3[C@@H]2C1=O)c4ccccc4)COc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M09 mock treatment -1.831 -2.0093 -1.7475 -1.676 -1.9024 -1.6269 -1.167 -1.3778 -1.2148 -2.6496 -0.9891 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M10 mock treatment 0.321 0.14272 0.1241 0.98 0.75363 0.6445 0.562 0.35119 0.3096 0.6225 0.8578 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M11 compound treatment 1.563 1.3847 0.95 1.895 1.6686 1.0024 1.664 1.4532 0.9742 1.6897 0.9998 3614624 BCB03_000857 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N(CC#C)[C@@H](/C=C/C3CC3)[C@H](O)Cc4ccccc4)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M12 compound treatment 2.792 2.6137 1.2355 3.259 3.0326 1.2625 2.933 2.7222 1.2601 2.1698 1.0 3215892 BCB03_000858 CC1=C2[C@H](OB(O)C[C@@H]2n3n(C1)c(=O)n(c4ccccc4)c3=O)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M13 mock treatment 0.237 0.058718 0.0511 0.856 0.62963 0.5385 0.629 0.41819 0.3687 0.5532 0.8452 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M14 mock treatment -0.124 -0.30228 -0.2629 0.085 -0.14137 -0.1209 0.041 -0.16981 -0.1497 -0.308 -0.9454 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M15 compound treatment 1.243 1.0647 0.8297 3.553 3.3266 1.2999 1.398 1.1872 0.8798 1.7375 0.9786 3614627 BCB03_000859 O[C@@H](Cc1ccccc1)[C@H]2O[C@@H](Cc3ccccc3)[C@@H](/C=C/C4CC4)N2CC#C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M16 compound treatment 2.441 2.2627 1.173 3.427 3.2006 1.2844 3.444 3.2332 1.3328 2.1883 0.9986 3215890 BCB03_000860 COCC1=C2[C@H](OB(O)C[C@@H]2n3n(C1)c(=O)n(c4ccccc4)c3=O)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M17 compound treatment 2.531 2.3527 1.1901 -0.009 -0.23537 -0.2013 1.746 1.5352 0.9999 1.1481 0.7325 3562141 BCB03_000861 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N(CC#C)[C@H](/C=C/C3CC3)[C@@H](O)Cc4ccccc4)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M18 compound treatment 2.063 1.8847 1.0913 2.598 2.3716 1.1588 3.157 2.9462 1.2939 2.0461 0.9975 3215888 BCB03_000862 OB1C[C@H]2C(=C(COc3ccccc3)Cn4n2c(=O)n(c5ccccc5)c4=O)[C@H](O1)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M19 compound treatment 0.778 0.59972 0.5216 1.264 1.0376 0.788 1.101 0.89019 0.7486 1.1883 0.9857 3614632 BCB03_000863 O=C1O[C@H](C2CCCCC2)[C@H](/C=C/C3CC3)N(CC#C)C1Cc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M20 compound treatment 0.93 0.75172 0.6538 1.326 1.0996 0.8138 0.859 0.64819 0.5715 1.1773 0.9892 3215943 BCB03_000864 CC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)c4ccccc4C3=O)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M21 compound treatment 0.614 0.43572 0.3789 0.536 0.30963 0.2648 0.277 0.066193 0.0584 0.4054 0.8699 3614636 BCB03_000865 O=C1O[C@@H]([C@@H]2[C@H]3C=CCCC=C3CN2C1Cc4ccccc4)C5CCCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M22 compound treatment 2.845 2.6667 1.2441 4.636 4.4096 1.4071 3.63 3.4192 1.3556 2.3134 0.9987 3215941 BCB03_000866 COCC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)c4ccccc4C3=O)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M23 compound treatment 3.227 3.0487 1.3 1.807 1.5806 0.9779 2.556 2.3452 1.1946 2.0048 0.9934 3614641 BCB03_000867 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3[C@H](/C=C/C4CC4)[C@H](Cc5ccccc5)OC3=O)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 M24 compound treatment 2.797 2.6187 1.2364 3.398 3.1716 1.2807 2.992 2.7812 1.2693 2.1861 0.9999 3215939 BCB03_000868 OB1C[C@@H]2[C@H]3[C@@H](CC(=C2[C@H](O1)c4ccccc4)COc5ccccc5)C(=O)c6ccccc6C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N01 compound treatment 1.921 1.7427 1.0557 1.872 1.6456 0.9962 1.079 0.86819 0.7375 1.6104 0.9892 3614646 BCB03_000869 C=CCOC(=O)[C@@]1(O[C@@]23COC[C@@H](N3C1=O)c4ccccc4)[C@H]5[C@@H]2C(=O)N(C5=O)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N02 mock treatment 0.122 -0.056282 -0.0489 -0.202 -0.42837 -0.3664 0.043 -0.16781 -0.148 -0.3252 -0.8168 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N03 compound treatment 2.963 2.7847 1.2624 2.115 1.8886 1.0583 2.618 2.4072 1.2062 2.0362 0.9973 3614650 BCB03_000870 C=CCOC(=O)[C@]1(O[C@]23COC[C@@H](N3C1=O)c4ccccc4)[C@@H]5[C@H]2C(=O)N(C5=O)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N04 mock treatment -0.125 -0.30328 -0.2638 0.459 0.23263 0.199 0.616 0.40519 0.3573 0.1688 0.347 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N05 compound treatment 2.55 2.3717 1.1936 2.586 2.3596 1.1566 2.963 2.7522 1.2648 2.0871 0.9993 3614652 BCB03_000871 O=C(NCc1ccccc1)[C@@]2(O[C@@]34COC[C@@H](N4C2=O)c5ccccc5)[C@H]6[C@@H]3C(=O)N(C6=O)c7ccccc7 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N06 mock treatment -0.294 -0.47228 -0.4107 0.152 -0.07437 -0.0636 -0.145 -0.35581 -0.3137 -0.455 -0.8737 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N07 compound treatment 0.028 -0.15028 -0.1307 0.748 0.52163 0.4461 0.707 0.49619 0.4375 0.4347 0.6809 3614656 BCB03_000872 O=C(NCCc1c[nH]c2ccccc12)[C@@]3(O[C@@]45COC[C@@H](N5C3=O)c6ccccc6)[C@H]7[C@@H]4C(=O)N(C7=O)c8ccccc8 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N08 mock treatment -0.459 -0.63728 -0.5543 -0.269 -0.49537 -0.4237 0.032 -0.17881 -0.1577 -0.6556 -0.9167 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N09 mock treatment 0.549 0.37072 0.3224 0.669 0.44263 0.3785 0.365 0.15419 0.1359 0.4832 0.9373 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N10 mock treatment 1.355 1.1767 0.8752 0.904 0.67763 0.5795 0.302 0.091193 0.0804 0.8863 0.8419 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N11 compound treatment 2.298 2.1197 1.1441 4.164 3.9376 1.3653 3.715 3.5042 1.3656 2.2372 0.9968 3614660 BCB03_000873 COC(=O)c1c(COC[C@@H](NC(=O)N(C)Cc2ccccc2)c3ccccc3)oc(C(=O)OCC=C)c1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N12 mock treatment 0.198 0.019718 0.0171 0.5 0.27363 0.234 -0.256 -0.46681 -0.4116 -0.0926 -0.1955 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N13 mock treatment -0.386 -0.56428 -0.4908 -0.435 -0.66137 -0.5656 -0.423 -0.63381 -0.5588 -0.9325 -0.998 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N14 mock treatment 1.195 1.0167 0.8088 0.571 0.34463 0.2947 0.511 0.30019 0.2647 0.7899 0.8771 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N15 compound treatment 1.037 0.85872 0.7338 1.881 1.6546 0.9986 2.17 1.9592 1.1131 1.6429 0.9863 3614664 BCB03_000874 COc1cc(/C=C(\C#N)/C(=O)Nc2nnc(s2)C(F)(F)F)ccc1OCc3ccc(cc3C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N16 mock treatment 0.444 0.26572 0.2311 -0.449 -0.67537 -0.5776 0.078 -0.13281 -0.1171 -0.2677 -0.4228 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N17 compound treatment 1.8 1.6217 1.0227 1.426 1.1996 0.8529 0.19 -0.020807 -0.0183 1.0723 0.8051 1917883 BCB03_000875 O/N=C/1\C2(CCCCC2)C(=O)N(O)C31CCCC=C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N18 mock treatment -0.084 -0.26228 -0.2281 0.024 -0.20237 -0.1731 -0.18 -0.39081 -0.3446 -0.4306 -0.961 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N19 compound treatment 10.704 10.526 1.7054 17.264 17.038 1.7764 2.905 2.6942 1.2556 2.7352 0.9895 3614668 BCB03_000876 C[C@@]12CCC3[C@@]4(C)CC[C@H](O)CC54C=CC3(C2CC[C@@]1(O)CN6CCC(CC6)n7c(=O)[nH]c8ccccc78)C(=C5)C(=O)c9cc%10ccccc%10s9 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N20 mock treatment -0.283 -0.46128 -0.4012 -0.352 -0.57837 -0.4946 -0.05 -0.26081 -0.2299 -0.65 -0.9599 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N21 compound treatment 5.442 5.2637 1.5045 3.659 3.4326 1.3123 7.91 7.6992 1.6393 2.5728 0.9959 3614669 BCB03_000877 C[C@@]12CCC3[C@@]4(C)CC[C@H](O)CC54C=CC3(C2CC[C@@]1(O)CN6CCC(CC6)n7c(=O)[nH]c8ccccc78)C(=C5)C(=O)C9CCCCC9 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N22 mock treatment 1.496 1.3177 0.9272 1.594 1.3676 0.9122 -0.123 -0.33381 -0.2943 0.892 0.6689 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N23 compound treatment 4.168 3.9897 1.4058 7.265 7.0386 1.5613 7.986 7.7752 1.6421 2.6611 0.998 3614671 BCB03_000878 C[C@@]12CCC3[C@@]4(C)CC[C@H](O)CC54C=CC3(C2CC[C@@]1(O)CN6CCC(CC6)C(=O)N)C(=C5)C(=O)c7ccc(F)c(F)c7 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 N24 mock treatment 0.168 -0.010282 -0.0089 0.332 0.10563 0.0903 0.011 -0.19981 -0.1762 -0.0547 -0.2761 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O01 compound treatment 1.515 1.3367 0.9338 1.365 1.1386 0.8294 1.449 1.2382 0.8994 1.5372 0.9988 3614673 BCB03_000879 COC(=O)[C@H](Cc1ccccc1)N2[C@@H](/C=C/C3CC3)[C@@H](Cc4ccccc4)OC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O02 compound treatment 2.482 2.3037 1.1809 2.218 1.9916 1.082 3.351 3.1402 1.3207 2.069 0.9967 2065712 BCB03_000880 CC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O03 compound treatment 2.521 2.3427 1.1882 2.694 2.4676 1.1759 2.611 2.4002 1.2049 2.0606 1.0 3614677 BCB03_000881 COC(=O)C1(CCCC1)N2[C@H](/C=C/C3CC3)[C@H](Cc4ccccc4)OC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O04 compound treatment 1.517 1.3387 0.9345 3.151 2.9246 1.2476 3.75 3.5392 1.3695 2.0505 0.9882 3215981 BCB03_000882 COCC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O05 compound treatment 1.443 1.2647 0.9083 1.795 1.5686 0.9744 1.795 1.5842 1.0145 1.6727 0.999 3614680 BCB03_000883 COC(=O)[C@H](Cc1ccccc1)N2[C@H](/C=C/C3CC3)[C@H](Cc4ccccc4)OC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O06 compound treatment 1.22 1.0417 0.8198 2.163 1.9366 1.0695 0.758 0.54719 0.4825 1.3693 0.9567 3215977 BCB03_000884 OC[C@@H]1[C@H]2[C@@H](CC(=C1[C@H](O)c3ccccc3)COc4ccccc4)C(=O)N(Cc5ccccc5)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O07 compound treatment 0.667 0.48872 0.425 1.497 1.2706 0.8788 1.293 1.0822 0.8371 1.2361 0.9612 3563099 BCB03_000885 COC(=O)C1=CN(C)C(C)c2ccccc2C=C1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O08 compound treatment 0.853 0.67472 0.5868 0.867 0.64063 0.5479 0.813 0.60219 0.5309 0.9617 0.9991 2065737 BCB03_000886 CN1C(=O)[C@@H]2CC(=C([C@H](O)c3ccccc3)[C@H](CO)[C@@H]2C1=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O09 compound treatment 1.199 1.0207 0.8106 2.687 2.4606 1.1747 1.696 1.4852 0.9844 1.7145 0.9889 3563100 BCB03_000887 CCOC(=O)C1=C2[C@@H](ON1)N(C)[C@H](C)c3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O10 compound treatment 1.103 0.92472 0.7664 0.734 0.50763 0.4341 1.517 1.3062 0.9243 1.2268 0.9608 3215979 BCB03_000888 COCC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(C)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O11 mock treatment 0.306 0.12772 0.1111 -0.611 -0.83737 -0.7161 -0.504 -0.71481 -0.6302 -0.7132 -0.7426 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O12 mock treatment 0.157 -0.021282 -0.0185 -0.525 -0.75137 -0.6426 -0.108 -0.31881 -0.2811 -0.544 -0.7753 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O13 compound treatment 1.545 1.3667 0.944 1.427 1.2006 0.8532 1.323 1.1122 0.8496 1.5282 0.9988 3563102 BCB03_000889 CCOC(=O)C1=C2[C@@H](ON1)N(C)[C@@H](C)c3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O14 compound treatment 1.423 1.2447 0.901 2.423 2.1966 1.1253 3.385 3.1742 1.3252 1.935 0.9882 3215975 BCB03_000890 CN1C(=O)[C@@H]2CC(=C([C@H](O)c3ccccc3)[C@H](CO)[C@@H]2C1=O)COc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O15 compound treatment 3.886 3.7077 1.3779 4.804 4.5776 1.4206 3.744 3.5332 1.3689 2.406 0.9999 3563103 BCB03_000891 CC1N(C)/C(=N\P(=O)(Oc2ccccc2)Oc3ccccc3)/Cc4ccccc14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O16 compound treatment 0.36 0.18172 0.158 -0.687 -0.91337 -0.7811 0.661 0.45019 0.3969 -0.1306 -0.1467 3215878 BCB03_000892 CC1=C([C@H](O)c2ccccc2)[C@H](CO)n3n(C1)c(=O)n(c4ccccc4)c3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O17 compound treatment 2.711 2.5327 1.2221 1.123 0.89663 0.7242 2.053 1.8422 1.0847 1.7499 0.9791 3563106 BCB03_000893 CN/1C(C=C)c2ccccc2C\C1=N\P(=O)(Oc3ccccc3)Oc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O18 compound treatment 0.76 0.58172 0.5059 1.631 1.4046 0.9243 1.236 1.0252 0.8123 1.2947 0.9731 3215876 BCB03_000894 COCC1=C([C@H](O)c2ccccc2)[C@H](CO)n3n(C1)c(=O)n(c4ccccc4)c3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O19 compound treatment 0.742 0.56372 0.4903 0.715 0.48863 0.4179 0.85 0.63919 0.5636 0.8497 0.9927 3563109 BCB03_000895 CCOC(=O)C1=C2[C@H](ON1)N(C)[C@@H](C3CC3)c4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O20 compound treatment 1.406 1.2277 0.8947 2.258 2.0316 1.0908 2.453 2.2422 1.1744 1.8244 0.9939 3215874 BCB03_000896 OC[C@H]1C(=C(COc2ccccc2)Cn3n1c(=O)n(c4ccccc4)c3=O)[C@H](O)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O21 compound treatment 0.403 0.22472 0.1954 2.667 2.4406 1.1712 1.276 1.0652 0.8298 1.2681 0.8754 3563111 BCB03_000897 CCOC(=O)C1=C2[C@@H](ON1)N(C)[C@@H](C3CC3)c4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O22 compound treatment 0.858 0.67972 0.5912 1.022 0.79563 0.6733 0.822 0.61119 0.5389 1.0412 0.9958 3216007 BCB03_000898 C[C@]1(C[C@@H]2[C@H]([C@H]/3CO1)C(=O)N(Cc4ccccc4)C2=O)\C3=C\c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O23 compound treatment 0.873 0.69472 0.6042 1.554 1.3276 0.8987 1.325 1.1142 0.8505 1.3587 0.9868 3563112 BCB03_000899 CN/1C(C2CC2)c3ccccc3C\C1=N\P(=O)(Oc4ccccc4)Oc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 O24 compound treatment 0.0 -0.17828 -0.1551 0.109 -0.11737 -0.1004 0.338 0.12719 0.1121 -0.0827 -0.3828 3216011 BCB03_000900 COC[C@]1(C[C@@H]2[C@H]([C@H]/3CO1)C(=O)N(Cc4ccccc4)C2=O)\C3=C\c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P01 compound treatment 1.439 1.2607 0.9068 1.006 0.77963 0.6648 2.435 2.2242 1.1708 1.5834 0.9754 3614688 BCB03_000901 COc1ccc(cc1OC2CCCC2)C3=NOC(C3)C(=O)NO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P02 mock treatment -0.25 -0.42828 -0.3725 -0.284 -0.51037 -0.4365 -0.223 -0.43381 -0.3825 -0.6879 -0.9975 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P03 compound treatment 3.372 3.1937 1.3189 2.393 2.1666 1.1193 2.702 2.4912 1.2214 2.1129 0.9978 3614690 BCB03_000902 CC(=O)c1ccc(NC(=S)Nc2ccc(Nc3ccccc3)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P04 mock treatment -0.274 -0.45228 -0.3934 -0.321 -0.54737 -0.4681 -0.519 -0.72981 -0.6435 -0.8689 -0.9789 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P05 compound treatment 1.184 1.0057 0.8039 0.35 0.12363 0.1057 1.178 0.96719 0.7858 0.9789 0.8669 3614693 BCB03_000903 COC(=O)c1cn(CC(=O)O)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P06 mock treatment 0.421 0.24272 0.2111 0.074 -0.15237 -0.1303 0.078 -0.13281 -0.1171 -0.021 -0.0764 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P07 compound treatment 1.296 1.1177 0.8517 1.851 1.6246 0.9903 1.293 1.0822 0.8371 1.5468 0.997 3614695 BCB03_000904 COC(=O)c1cn(CCC(=O)O)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P08 mock treatment -0.113 -0.29128 -0.2533 -0.126 -0.35237 -0.3014 0.102 -0.10881 -0.0959 -0.3756 -0.927 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P09 compound treatment -0.833 -1.0113 -0.8795 -1.115 -1.3414 -1.1472 -0.745 -0.95581 -0.8427 -1.6567 -0.9901 1366116 BCB03_000905 Brc1ccc2ncnc(NCC=C)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P10 mock treatment 0.733 0.55472 0.4824 0.523 0.29663 0.2537 0.474 0.26319 0.2321 0.559 0.9436 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P11 mock treatment 0.621 0.44272 0.385 0.324 0.09763 0.0835 0.5 0.28919 0.255 0.4177 0.8901 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P12 mock treatment 0.504 0.32572 0.2833 0.728 0.50163 0.429 0.824 0.61319 0.5406 0.7234 0.9696 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P13 compound treatment 0.58 0.40172 0.3494 0.217 -0.00937 -0.008 0.462 0.25119 0.2215 0.325 0.7854 1263689 BCB03_000906 Brc1ccc2ncnc(NCc3ccccc3)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P14 mock treatment 0.433 0.25472 0.2215 0.45 0.22363 0.1913 0.297 0.086193 0.076 0.2822 0.9333 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P15 compound treatment 1.694 1.5157 0.9917 0.22 -0.00637 -0.0054 1.438 1.2272 0.8952 1.0862 0.8131 1385097 BCB03_000907 CCCNc1ncnc2ccc(Br)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P16 mock treatment -0.422 -0.60028 -0.5221 -0.856 -1.0824 -0.9257 -0.486 -0.69681 -0.6144 -1.1906 -0.9699 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P17 compound treatment 2.724 2.5457 1.2243 1.49 1.2636 0.8763 3.248 3.0372 1.3067 1.9672 0.9868 3614697 BCB03_000908 CC(C)(C)OC(=O)NCCOCCOCCNc1ncnc2ccc(Br)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P18 mock treatment 0.075 -0.10328 -0.0898 -0.111 -0.33737 -0.2885 -0.156 -0.36681 -0.3234 -0.4052 -0.9154 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P19 compound treatment -0.699 -0.87728 -0.763 -0.485 -0.71137 -0.6084 -0.733 -0.94381 -0.8321 -1.2722 -0.992 3614698 BCB03_000909 CCOc1ncnc2ccc(Br)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P20 mock treatment 0.181 0.0027175 0.0024 0.221 -0.00537 -0.0046 -0.149 -0.35981 -0.3172 -0.1844 -0.5813 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P21 compound treatment -0.104 -0.28228 -0.2455 -0.041 -0.26737 -0.2287 0.174 -0.036807 -0.0325 -0.2925 -0.8678 1985613 BCB03_000910 C=CCNc1ncnc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P22 mock treatment -1.176 -1.3543 -1.1778 0.155 -0.07137 -0.061 -0.096 -0.30681 -0.2705 -0.8714 -0.7202 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P23 compound treatment 0.583 0.40472 0.352 0.981 0.75463 0.6454 0.598 0.38719 0.3414 0.7729 0.9536 1412880 BCB03_000911 C(Nc1ncnc2ccccc12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2283 P24 mock treatment 0.219 0.040718 0.0354 0.129 -0.09737 -0.0833 -0.165 -0.37581 -0.3313 -0.2189 -0.6374 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A01 compound treatment 3.875 3.6967 1.3767 3.168 2.9416 1.25 4.524 4.3132 1.4462 2.3515 0.9982 1001670 ACon1_000001 COc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A02 compound treatment 0.169 -0.0092825 -0.0081 1.731 1.5046 0.9555 0.37 0.15919 0.1404 0.628 0.6503 1023904 ACon1_000002 Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A03 compound treatment 2.554 2.3757 1.1943 2.331 2.1046 1.1065 2.319 2.1082 1.1466 1.9904 0.9995 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A04 compound treatment 1.93 1.7517 1.058 1.187 0.96063 0.7541 2.456 2.2452 1.1751 1.7246 0.9845 1039 ACon1_000004 CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A05 compound treatment -0.359 -0.53728 -0.4673 -0.093 -0.31937 -0.2731 0.438 0.22719 0.2003 -0.3118 -0.5403 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A06 compound treatment 2.075 1.8967 1.0942 1.766 1.5396 0.966 2.678 2.4672 1.2171 1.8921 0.9956 3551992 ACon1_000006 C/C/1=C\CCC2=CC(C\C(=C\C3OC(=O)C(=C)C3CC1)\C)OC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A07 compound treatment 1.759 1.5807 1.011 1.825 1.5986 0.983 0.54 0.32919 0.2902 1.3188 0.916 3189572 ACon1_000007 CN1Cc2c3OCOc3ccc2[C@H]4[C@@H](O)Cc5cc6OCOc6cc5[C@H]41 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A08 compound treatment -0.396 -0.57428 -0.4995 -0.071 -0.29737 -0.2543 -0.25 -0.46081 -0.4063 -0.6698 -0.9675 1116885 ACon1_000008 CCC(C)C1NC(=O)C(=C1O)C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A09 compound treatment 2.413 2.2347 1.1675 3.35 3.1236 1.2746 2.207 1.9962 1.1217 2.0575 0.9985 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A10 compound treatment 1.391 1.2127 0.889 1.331 1.1046 0.8159 0.618 0.40719 0.359 1.1916 0.9465 3559847 ACon1_000010 OC[C@H]1O[C@@H](OCCC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A11 compound treatment 0.635 0.45672 0.3972 0.819 0.59263 0.5068 0.374 0.16319 0.1439 0.605 0.917 3559600 ACon1_000011 COc1ccc2oc(c(O)c(=O)c2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A12 compound treatment 1.127 0.94872 0.7778 1.367 1.1406 0.8302 1.991 1.7802 1.0689 1.5455 0.9901 3557478 ACon1_000012 CC(=CCc1c(O)ccc2C(=O)CC(Oc12)c3ccc(O)c(O)c3)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A13 mock treatment 0.324 0.14572 0.1267 0.761 0.53463 0.4572 0.902 0.69119 0.6094 0.689 0.8921 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A14 mock treatment 0.636 0.45772 0.3981 0.481 0.25463 0.2178 0.138 -0.072807 -0.0642 0.3185 0.695 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A15 compound treatment 1.528 1.3497 0.9382 1.583 1.3566 0.9085 1.583 1.3722 0.9473 1.6131 0.9998 1138815 ACon1_000013 COc1cccc2OC(CC(=O)c12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A16 compound treatment 2.853 2.6747 1.2454 2.11 1.8836 1.0571 2.99 2.7792 1.269 2.062 0.9968 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A17 compound treatment 1.63 1.4517 0.9718 0.981 0.75463 0.6454 0.33 0.11919 0.1051 0.9943 0.8489 1527185 ACon1_000015 COc1ccccc1c2cc(=O)c3ccccc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A18 compound treatment 2.398 2.2197 1.1645 1.846 1.6196 0.9889 2.029 1.8182 1.0786 1.8661 0.9978 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A19 compound treatment 2.863 2.6847 1.2469 3.316 3.0896 1.2701 3.266 3.0552 1.3092 2.2091 0.9998 3559667 ACon1_000017 CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@@](C2)([C@H]31)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A20 compound treatment -0.186 -0.36428 -0.3168 -0.134 -0.36037 -0.3082 0.009 -0.20181 -0.1779 -0.4636 -0.973 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A21 compound treatment -0.835 -1.0133 -0.8813 -0.526 -0.75237 -0.6434 -0.516 -0.72681 -0.6408 -1.2503 -0.988 1530 ACon1_000019 COc1ccc2c3CCN=C(C)c3[nH]c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A22 compound treatment 1.364 1.1857 0.8787 1.095 0.86863 0.7105 1.259 1.0482 0.8224 1.3924 0.9962 3559224 ACon1_000020 CC(=O)c1ccc2OC(Cc2c1)C(=C)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A23 compound treatment 1.844 1.6657 1.035 2.707 2.4806 1.1782 1.838 1.6272 1.027 1.8707 0.9979 3554786 ACon1_000021 COc1cc(/C=C/2\Oc3cc(O)ccc3C2=O)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 A24 compound treatment 0.512 0.33372 0.2902 1.096 0.86963 0.711 -1.084 -1.2948 -1.1416 -0.081 -0.0589 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B01 compound treatment 0.167 -0.011282 -0.0098 0.136 -0.09037 -0.0773 0.268 0.057193 0.0504 -0.0212 -0.2282 3557968 ACon1_000023 CC(=CCc1c(O)c(CC=C(C)C)c2occ(c3ccc(O)cc3)c(=O)c2c1O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B02 compound treatment 3.52 3.3417 1.3371 4.566 4.3396 1.4013 4.377 4.1662 1.4332 2.4085 0.9996 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B03 compound treatment 3.356 3.1777 1.3169 2.545 2.3186 1.149 2.636 2.4252 1.2095 2.122 0.9984 3552206 ACon1_000025 C[C@@]1(CO)C(O)CC[C@@]2(C)[C@H](CCC3=CCOC3=O)C(=C)CC[C@H]12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B04 compound treatment -0.033 -0.21128 -0.1838 0.266 0.03963 0.0339 0.046 -0.16481 -0.1453 -0.1704 -0.72 3554785 ACon1_000026 COc1c2occ(COC(=O)C)c2c(C=O)c3c(C)cccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B05 compound treatment 2.691 2.5127 1.2186 0.129 -0.09737 -0.0833 3.08 2.8692 1.2827 1.396 0.7882 3557493 ACon1_000027 CC1(C)CCCC2(C3CCC4CC3(CC4(O)CO)CCC12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B06 compound treatment 2.744 2.5657 1.2276 3.202 2.9756 1.2547 2.703 2.4922 1.2215 2.1384 0.9999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B07 compound treatment 1.929 1.7507 1.0578 4.299 4.0726 1.3779 4.366 4.1552 1.4322 2.2331 0.9919 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B08 compound treatment 1.021 0.84272 0.7256 1.174 0.94763 0.7482 1.036 0.82519 0.7152 1.2638 0.9998 3557557 ACon1_000030 C/C(=C/CC\C(=C\CC\C(=C\CC/C(=C\CO)/CO)\C)\C)/CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B09 compound treatment 2.314 2.1357 1.1474 3.218 2.9916 1.2569 0.787 0.57619 0.508 1.6815 0.9467 3554854 ACon1_000031 COc1cc(C)cc(C(=O)O)c1C2=C(O)C(=O)c3c(O)cccc3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B10 compound treatment 1.58 1.4017 0.9556 1.496 1.2696 0.8785 1.343 1.1322 0.8579 1.5542 0.9989 3553850 ACon1_000032 CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C3COC(=O)[C@@]32O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B11 compound treatment 3.486 3.3077 1.333 2.042 1.8156 1.0405 2.503 2.2922 1.1844 2.0542 0.995 2060482 ACon1_000033 CC(C)c1cc2CCC3C(C)(C)CCC[C@]3(C(=O)O)c2c(O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B12 compound treatment 2.444 2.2657 1.1736 4.0 3.7736 1.3491 4.319 4.1082 1.4279 2.2809 0.9968 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B13 mock treatment -0.823 -1.0013 -0.8708 -1.132 -1.3584 -1.1617 -1.108 -1.3188 -1.1628 -1.8448 -0.9918 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B14 mock treatment 0.603 0.42472 0.3694 1.183 0.95663 0.7523 0.916 0.70519 0.6218 1.0066 0.9646 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B15 compound treatment 1.744 1.5657 1.0066 2.339 2.1126 1.1082 2.336 2.1252 1.1502 1.885 0.9985 3559345 ACon1_000035 CC(=CCc1cc(cc(O)c1O)c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B16 compound treatment 1.1 0.92172 0.765 0.037 -0.18937 -0.162 0.621 0.41019 0.3617 0.557 0.6465 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B17 compound treatment 0.874 0.69572 0.6051 0.926 0.69963 0.5983 -0.139 -0.34981 -0.3084 0.5167 0.5709 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B18 compound treatment 2.692 2.5137 1.2188 2.828 2.6016 1.1985 3.302 3.0912 1.3141 2.1544 0.9992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B19 compound treatment 1.078 0.89972 0.7543 3.21 2.9836 1.2558 2.366 2.1552 1.1566 1.8283 0.9795 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B20 compound treatment 1.694 1.5157 0.9917 1.927 1.7006 1.011 1.894 1.6832 1.0428 1.7583 0.9998 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B21 compound treatment 0.315 0.13672 0.1189 0.595 0.36863 0.3153 0.37 0.15919 0.1404 0.3317 0.9088 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B22 compound treatment 3.174 2.9957 1.2928 2.423 2.1966 1.1253 1.985 1.7742 1.0673 2.0123 0.9966 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B23 compound treatment 0.984 0.80572 0.7007 1.211 0.98463 0.7649 0.975 0.76419 0.6738 1.2352 0.9986 3559546 ACon1_000043 CC12CCC=C(CO)C2CC3C(C1)OC(=O)C3=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 B24 compound treatment 0.955 0.77672 0.6755 2.044 1.8176 1.041 1.595 1.3842 0.9514 1.5404 0.985 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C01 compound treatment 2.175 1.9967 1.1173 1.76 1.5336 0.9642 1.797 1.5862 1.0151 1.7878 0.9981 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C02 compound treatment -0.017 -0.19528 -0.1698 0.065 -0.16137 -0.138 0.416 0.20519 0.1809 -0.0733 -0.2581 3559748 ACon1_000046 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C03 compound treatment 1.682 1.5037 0.988 0.877 0.65063 0.5564 3.019 2.8082 1.2735 1.6269 0.9541 831758 ACon1_000047 Oc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C04 compound treatment 1.514 1.3357 0.9334 0.918 0.69163 0.5915 2.609 2.3982 1.2045 1.5758 0.964 1054577 ACon1_000048 COc1cc(cc(OC)c1OC)c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C05 compound treatment 4.011 3.8327 1.3906 3.061 2.8346 1.2346 3.525 3.3142 1.3429 2.291 0.9988 3558524 ACon1_000049 COc1c(O)c2c(=O)c(O)c(oc2c(OC)c1OC)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C06 compound treatment 2.273 2.0947 1.1388 2.064 1.8376 1.046 1.682 1.4712 0.9799 1.8271 0.9981 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C07 compound treatment -0.271 -0.44928 -0.3907 -0.37 -0.59637 -0.51 0.368 0.15719 0.1386 -0.44 -0.6695 3559455 ACon1_000051 COc1cc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C08 compound treatment 0.858 0.67972 0.5912 0.138 -0.08837 -0.0756 1.271 1.0602 0.8276 0.7755 0.7604 3559354 ACon1_000052 CC(CCC1(C)C(C)CCC2(C)C1CC(=O)C=C2C)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C09 compound treatment 1.309 1.1307 0.857 2.391 2.1646 1.1189 2.796 2.5852 1.2376 1.8553 0.9892 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C10 compound treatment 0.511 0.33272 0.2894 3.623 3.3966 1.3082 2.994 2.7832 1.2696 1.6554 0.8968 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C11 mock treatment 0.324 0.14572 0.1267 0.435 0.20863 0.1784 0.833 0.62219 0.5486 0.4929 0.8346 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C12 mock treatment 0.574 0.39572 0.3442 0.88 0.65363 0.559 0.195 -0.015807 -0.0139 0.5134 0.7819 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C13 compound treatment 0.01 -0.16828 -0.1464 -0.593 -0.81937 -0.7007 0.228 0.017193 0.0152 -0.4803 -0.6708 1016235 ACon1_000055 O=c1cc(oc2ccccc12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C14 compound treatment 0.393 0.21472 0.1867 0.453 0.22663 0.1938 1.228 1.0172 0.8087 0.6866 0.8056 3553953 ACon1_000056 CC12CC3(CC2C1CC34)CC(O)C5C(CO)(CO)CC(=O)CC45C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C15 mock treatment 1.396 1.2177 0.8909 0.87 0.64363 0.5504 1.807 1.5962 1.0181 1.4199 0.9722 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C16 mock treatment 1.619 1.4407 0.9683 0.683 0.45663 0.3905 0.526 0.31519 0.2779 0.945 0.8746 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C17 compound treatment 3.87 3.6917 1.3762 3.36 3.1336 1.2759 4.345 4.1342 1.4303 2.3569 0.9989 1134 ACon1_000057 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C18 compound treatment 0.446 0.26772 0.2328 0.856 0.62963 0.5385 2.089 1.8782 1.0936 1.0767 0.8676 3557809 ACon1_000058 COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C19 compound treatment 0.248 0.069718 0.0606 -0.551 -0.77737 -0.6648 0.6 0.38919 0.3431 -0.1507 -0.2008 3559685 ACon1_000059 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc2ccc(O)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C20 compound treatment 1.564 1.3857 0.9504 2.173 1.9466 1.0718 2.043 1.8322 1.0822 1.7923 0.9983 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C21 compound treatment 0.792 0.61372 0.5338 0.842 0.61563 0.5265 1.17 0.95919 0.7821 1.0637 0.9818 297849 ACon1_000061 COc1ccc2c(c1)[nH]c3c(C)nccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C22 compound treatment 1.707 1.5287 0.9956 1.547 1.3206 0.8963 1.301 1.0902 0.8404 1.5775 0.9975 3559835 ACon1_000062 COc1cc2ccc(=O)oc2c(CC=C(C)C)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C23 compound treatment 1.76 1.5817 1.0113 1.466 1.2396 0.8677 1.845 1.6342 1.029 1.6789 0.9972 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 C24 compound treatment 0.602 0.42372 0.3685 0.826 0.59963 0.5128 0.335 0.12419 0.1095 0.5721 0.8926 3557563 ACon1_000064 CC(=CC(O)C/C(=C/COc1ccc2ccc(=O)oc2c1)/C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D01 compound treatment 0.667 0.48872 0.425 1.246 1.0196 0.7803 2.119 1.9082 1.101 1.3315 0.9412 4614 ACon1_000065 CCCCCCC/C=C\[C@H](O)C#CC#C[C@@H](O)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D02 compound treatment 3.866 3.6877 1.3758 3.84 3.6136 1.3324 3.258 3.0472 1.3081 2.3188 0.9998 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D03 compound treatment 2.187 2.0087 1.12 3.209 2.9826 1.2557 2.993 2.7822 1.2695 2.1046 0.9985 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D04 compound treatment 0.34 0.16172 0.1406 0.01 -0.21637 -0.185 -0.622 -0.83281 -0.7343 -0.4496 -0.5837 3559638 ACon1_000068 CC(=CCc1c(O)cc2OC(CC(=O)c2c1O)c3ccc(O)cc3)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D05 compound treatment 0.273 0.094718 0.0824 -0.327 -0.55337 -0.4733 0.281 0.070193 0.0619 -0.1899 -0.3922 3555862 ACon1_000069 OC(=O)CCCCCCC/C=C/C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D06 compound treatment 1.402 1.2237 0.8932 2.648 2.4216 1.1678 2.439 2.2282 1.1716 1.8663 0.9928 3559157 ACon1_000070 COc1c(CO)c(O)cc2C(=O)c3ccccc3C(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D07 compound treatment 1.825 1.6467 1.0297 2.745 2.5186 1.1847 3.229 3.0182 1.3041 2.0314 0.9954 3557565 ACon1_000071 CC(=CCC/C(=C/COc1ccc2ccc(=O)oc2c1)/C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D08 compound treatment 1.134 0.95572 0.7811 1.135 0.90863 0.7299 0.941 0.73019 0.6438 1.2441 0.9969 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D09 compound treatment 0.859 0.68072 0.592 0.516 0.28963 0.2477 0.429 0.21819 0.1924 0.5959 0.8894 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D10 compound treatment 3.9 3.7217 1.3793 4.385 4.1586 1.3857 2.366 2.1552 1.1566 2.2641 0.9967 3614338 ACon1_000074 CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N2CCCC2C(=O)Nc3c(O)cccc3C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D11 mock treatment 0.511 0.33272 0.2894 0.147 -0.07937 -0.0679 0.527 0.31619 0.2788 0.2888 0.7088 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D12 mock treatment 0.496 0.31772 0.2763 0.528 0.30163 0.258 0.785 0.57419 0.5063 0.6008 0.9508 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D13 compound treatment 0.823 0.64472 0.5607 0.769 0.54263 0.4641 1.407 1.1962 0.8833 1.1017 0.9625 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D14 compound treatment 2.132 1.9537 1.1075 2.49 2.2636 1.1385 1.419 1.2082 0.888 1.8094 0.9944 3554269 ACon1_000076 CCCCCC(O)CC(O)CC(=O)OC(CC(O)CCCCC)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D15 mock treatment -0.725 -0.90328 -0.7856 -0.664 -0.89037 -0.7615 -0.768 -0.97881 -0.863 -1.3914 -0.9985 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D16 mock treatment -0.191 -0.36928 -0.3212 -0.673 -0.89937 -0.7692 -0.281 -0.49181 -0.4336 -0.8799 -0.9364 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D17 compound treatment 0.08 -0.098282 -0.0855 -0.034 -0.26037 -0.2227 -0.029 -0.23981 -0.2114 -0.3 -0.9412 3559890 ACon1_000077 COc1c(O)cc2occ(c3ccccc3O)c(=O)c2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D18 compound treatment 2.058 1.8797 1.0901 2.147 1.9206 1.0658 2.018 1.8072 1.0758 1.8658 1.0 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D19 compound treatment 1.091 0.91272 0.7606 0.588 0.36163 0.3093 0.89 0.67919 0.5988 0.9634 0.948 3557614 ACon1_000079 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D20 compound treatment 3.736 3.5577 1.3618 4.089 3.8626 1.358 2.315 2.1042 1.1457 2.2318 0.9969 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D21 compound treatment -0.337 -0.51528 -0.4481 1.273 1.0466 0.7919 0.505 0.29419 0.2594 0.3482 0.368 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D22 compound treatment 2.213 2.0347 1.1258 2.579 2.3526 1.1553 2.5 2.2892 1.1838 2.0004 0.9998 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D23 compound treatment 0.861 0.68272 0.5938 0.194 -0.03237 -0.0277 0.295 0.084193 0.0742 0.3697 0.6171 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 D24 compound treatment 2.993 2.8147 1.2669 1.818 1.5916 0.981 2.672 2.4612 1.216 1.9999 0.9942 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E01 mock treatment 0.828 0.64972 0.5651 0.963 0.73663 0.63 0.933 0.72219 0.6367 1.0576 0.9986 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E02 mock treatment 0.418 0.23972 0.2085 0.516 0.28963 0.2477 0.611 0.40019 0.3528 0.4671 0.9754 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E03 compound treatment 0.95 0.77172 0.6712 0.349 0.12263 0.1049 0.632 0.42119 0.3714 0.6625 0.8557 451 ACon1_000085 Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E04 compound treatment 2.273 2.0947 1.1388 1.692 1.4656 0.9436 2.607 2.3962 1.2042 1.8975 0.9949 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E05 compound treatment 1.609 1.4307 0.9651 1.526 1.2996 0.889 1.496 1.2852 0.9167 1.5997 0.9994 1225 ACon1_000087 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E06 compound treatment 0.01 -0.16828 -0.1464 1.17 0.94363 0.7463 0.821 0.61019 0.538 0.657 0.7052 3557593 ACon1_000088 C/C(=C/CO)/CC[C@@H]1[C@@](C)(O)CCC2C(C)(C)CCC[C@@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E07 compound treatment 0.24 0.061718 0.0537 -0.296 -0.52237 -0.4467 0.538 0.32719 0.2885 -0.0604 -0.113 3559517 ACon1_000089 C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@]1(CCc3ccoc3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E08 compound treatment 0.463 0.28472 0.2476 1.035 0.80863 0.6801 0.881 0.67019 0.5909 0.8768 0.9384 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E09 mock treatment -0.057 -0.23528 -0.2046 0.08 -0.14637 -0.1252 -0.043 -0.25381 -0.2238 -0.3196 -0.9743 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E10 mock treatment 0.508 0.32972 0.2868 0.374 0.14763 0.1263 0.429 0.21819 0.1924 0.3495 0.9506 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E11 compound treatment -0.371 -0.54928 -0.4777 0.529 0.30263 0.2588 0.131 -0.079807 -0.0704 -0.167 -0.3048 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E12 compound treatment 0.94 0.76172 0.6625 1.124 0.89763 0.7246 0.527 0.31619 0.2788 0.9618 0.9424 3557829 ACon1_000092 CC(C)(O)[C@@H]1CC[C@@]2(C)C[C@@H](O)CC(=C)C2C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E13 compound treatment -0.342 -0.52028 -0.4525 -0.772 -0.99837 -0.8538 -0.814 -1.0248 -0.9036 -1.2759 -0.9644 1052342 ACon1_000093 Oc1ccc2c(=O)cc(oc2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E14 compound treatment 0.827 0.64872 0.5642 1.157 0.93063 0.7403 1.505 1.2942 0.92 1.2843 0.9813 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E15 compound treatment 1.584 1.4057 0.957 1.254 1.0276 0.7837 1.376 1.1652 0.8712 1.508 0.9967 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E16 compound treatment 1.063 0.88472 0.7469 0.845 0.61863 0.5291 1.043 0.83219 0.7189 1.1517 0.9896 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E17 mock treatment 0.101 -0.077282 -0.0672 1.065 0.83863 0.6955 0.317 0.10619 0.0936 0.4168 0.5912 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E18 mock treatment 0.019 -0.15928 -0.1385 0.2 -0.02637 -0.0226 0.221 0.010193 0.009 -0.0878 -0.6244 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E19 compound treatment 1.759 1.5807 1.011 2.031 1.8046 1.0378 0.632 0.42119 0.3714 1.3973 0.9342 976 ACon1_000097 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E20 compound treatment 0.191 0.012718 0.0111 0.439 0.21263 0.1818 0.204 -0.006807 -0.006 0.1079 0.592 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E21 compound treatment -0.341 -0.51928 -0.4516 -0.04 -0.26637 -0.2278 0.293 0.082193 0.0725 -0.3504 -0.6858 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E22 compound treatment 1.546 1.3677 0.9443 1.594 1.3676 0.9122 1.35 1.1392 0.8607 1.5688 0.9993 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E23 compound treatment -0.317 -0.49528 -0.4308 0.292 0.06563 0.0561 -0.049 -0.25981 -0.2291 -0.3485 -0.7097 1013994 ACon1_000101 Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 E24 compound treatment 1.246 1.0677 0.8309 1.71 1.4836 0.9491 1.112 0.90119 0.7541 1.4631 0.9955 3554732 ACon1_000102 COC(=O)c1cccc2nc3c(cccc3nc12)C(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F01 mock treatment 0.276 0.097718 0.085 0.448 0.22163 0.1895 0.172 -0.038807 -0.0342 0.1387 0.6591 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F02 mock treatment 1.958 1.7797 1.0652 2.209 1.9826 1.08 2.061 1.8502 1.0867 1.866 1.0 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F03 compound treatment 1.908 1.7297 1.0522 3.0 2.7736 1.2256 3.202 2.9912 1.3003 2.0658 0.9962 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F04 compound treatment 2.722 2.5437 1.2239 1.77 1.5436 0.9671 3.489 3.2782 1.3385 2.0378 0.9914 3559590 ACon1_000104 CC1=CC(=O)C2=C(C)CCC3[C@H](OC(=O)C3=C)[C@@H]12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F05 compound treatment 1.778 1.5997 1.0165 2.211 1.9846 1.0804 1.955 1.7442 1.0594 1.8223 0.9997 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F06 compound treatment 2.307 2.1287 1.146 2.658 2.4316 1.1696 2.9 2.6892 1.2548 2.0613 0.9992 3554203 ACon1_000106 CCc1c(O)cc(OC)c2C(=O)C[C@@H](C)Oc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F07 compound treatment 2.46 2.2817 1.1767 3.012 2.7856 1.2274 4.017 3.8062 1.3984 2.1953 0.9972 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F08 compound treatment 0.647 0.46872 0.4076 1.027 0.80063 0.676 0.658 0.44719 0.3943 0.8533 0.967 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F09 mock treatment -0.765 -0.94328 -0.8204 0.106 -0.12037 -0.1029 0.198 -0.012807 -0.0113 -0.5396 -0.6526 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F10 mock treatment 1.31 1.1317 0.8574 2.315 2.0886 1.1031 1.688 1.4772 0.9818 1.6988 0.9948 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F11 compound treatment 2.46 2.2817 1.1767 2.181 1.9546 1.0736 2.272 2.0612 1.1363 1.9552 0.9993 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F12 compound treatment 1.179 1.0007 0.8017 1.503 1.2766 0.8809 0.246 0.035193 0.031 0.9894 0.8304 1216977 ACon1_000110 CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F13 compound treatment 0.673 0.49472 0.4303 -0.243 -0.46937 -0.4014 1.56 1.3492 0.9394 0.559 0.5043 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F14 compound treatment 3.46 3.2817 1.3299 3.637 3.4106 1.3098 3.412 3.2012 1.3287 2.2911 1.0 3552034 ACon1_000112 C/C=C(\C)/C(=O)OC(\C=C\C(O)C(C)O)C1OC(=O)C=C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F15 compound treatment 1.531 1.3527 0.9392 1.638 1.4116 0.9265 1.748 1.5372 1.0005 1.6548 0.9994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F16 compound treatment 0.287 0.10872 0.0946 -0.012 -0.23837 -0.2039 0.108 -0.10281 -0.0906 -0.1154 -0.4764 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F17 mock treatment 2.239 2.0607 1.1315 0.487 0.26063 0.2229 0.347 0.13619 0.1201 0.8513 0.7342 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F18 mock treatment 0.395 0.21672 0.1885 0.823 0.59663 0.5103 0.905 0.69419 0.6121 0.7568 0.9242 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F19 compound treatment 2.026 1.8477 1.0823 2.208 1.9816 1.0797 2.564 2.3532 1.1961 1.9388 0.9988 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F20 compound treatment 1.518 1.3397 0.9348 2.178 1.9516 1.0729 1.973 1.7622 1.0641 1.7735 0.9981 3554774 ACon1_000116 COc1c(OC/C=C(\C)/CC2OC(=O)C(=C2)C)ccc3ccc(=O)oc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F21 compound treatment 1.685 1.5067 0.9889 2.417 2.1906 1.1241 1.478 1.2672 0.9102 1.7455 0.9962 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F22 compound treatment 2.632 2.4537 1.2084 2.811 2.5846 1.1957 3.761 3.5502 1.3708 2.1794 0.998 3557936 ACon1_000118 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)c(c4c(oc5cc(O)cc(O)c5c4=O)c6ccc(O)cc6)c3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F23 compound treatment 1.727 1.5487 1.0016 1.426 1.1996 0.8529 1.295 1.0842 0.8379 1.5544 0.9966 3553532 ACon1_000119 CC(C)C(=O)OC1c2c(C)coc2C(=O)C3[C@@H](O)CC[C@H](C)[C@@]13C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 F24 compound treatment 0.496 0.31772 0.2763 1.252 1.0256 0.7829 0.591 0.38019 0.3352 0.8051 0.8992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G01 compound treatment 1.202 1.0237 0.8119 0.639 0.41263 0.3529 -0.685 -0.89581 -0.7898 0.2165 0.1825 3559490 ACon1_000121 CC1(C)CCC[C@@]2(C)[C@H](CC/C(=C/CO)/CO)C(=CCC12)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G02 compound treatment 0.489 0.31072 0.2702 -0.023 -0.24937 -0.2133 0.136 -0.074807 -0.066 -0.0052 -0.0148 3060043 ACon1_000122 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G03 mock treatment 0.545 0.36672 0.3189 1.359 1.1326 0.827 0.939 0.72819 0.642 1.0323 0.9432 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G04 mock treatment 0.146 -0.032282 -0.0281 0.409 0.18263 0.1562 0.627 0.41619 0.3669 0.2858 0.7149 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G05 compound treatment 2.967 2.7887 1.263 2.416 2.1896 1.1239 2.974 2.7632 1.2665 2.1093 0.9985 3559421 ACon1_000123 C[C@H](C[C@@H]1CC=CC(=O)O1)OC(=O)CCc2ccc(O)c(O)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G06 compound treatment 0.799 0.62072 0.5398 0.265 0.03863 0.033 0.281 0.070193 0.0619 0.3665 0.6732 3559357 ACon1_000124 COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G07 compound treatment 0.576 0.39772 0.3459 0.906 0.67963 0.5812 1.05 0.83919 0.7226 0.9525 0.9623 3559500 ACon1_000125 C[C@@]1(CCC2C(=C1)CCC3[C@@](C)(CCCC23C)C(=O)O)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G08 compound treatment 1.244 1.0657 0.8301 1.846 1.6196 0.9889 1.412 1.2012 0.8853 1.5613 0.9973 3553967 ACon1_000126 CC1CC(=O)c2c(O)c3c(O)cc(O)c(c4c(O)cc(O)c5c(O)c6C(=O)CC(C)Oc6cc45)c3cc2O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G09 compound treatment 0.603 0.42472 0.3694 0.402 0.17563 0.1502 0.802 0.59119 0.5212 0.6009 0.9157 3559571 ACon1_000127 COC(=O)/C=C(/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)\COC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G10 compound treatment 0.473 0.29472 0.2563 0.701 0.47463 0.4059 0.551 0.34019 0.2999 0.5555 0.9814 3557671 ACon1_000128 OCCC(=O)c1ccc(O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G11 compound treatment -0.481 -0.65928 -0.5734 -0.574 -0.80037 -0.6845 -0.806 -1.0168 -0.8965 -1.2438 -0.983 3559625 ACon1_000129 COC(=O)C1(C)CCCC(=C)C1CC/C(=C/CCc2ccoc2)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G12 compound treatment 0.38 0.20172 0.1754 0.439 0.21263 0.1818 0.431 0.22019 0.1941 0.3184 0.9991 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G13 compound treatment 0.747 0.56872 0.4946 0.375 0.14863 0.1271 1.108 0.89719 0.7521 0.7932 0.8725 3552088 ACon1_000131 C/C=C/C=C/C(=O)NCCc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G14 compound treatment 0.899 0.72072 0.6268 1.011 0.78463 0.6675 1.464 1.2532 0.905 1.2698 0.9863 3554659 ACon1_000132 COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G15 compound treatment 2.191 2.0127 1.1209 1.783 1.5566 0.9709 3.27 3.0592 1.3098 1.9639 0.9926 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G16 compound treatment -0.28 -0.45828 -0.3986 -0.373 -0.59937 -0.5126 -0.325 -0.53581 -0.4724 -0.7988 -0.9948 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G17 compound treatment 0.573 0.39472 0.3433 1.092 0.86563 0.709 1.35 1.1392 0.8607 1.1045 0.9466 926 ACon1_000135 Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G18 compound treatment 1.206 1.0277 0.8137 1.952 1.7256 1.0176 1.757 1.5462 1.0032 1.6365 0.9952 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G19 mock treatment 0.568 0.38972 0.3389 0.589 0.36263 0.3101 0.75 0.53919 0.4754 0.6492 0.982 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G20 mock treatment 0.52 0.34172 0.2972 0.332 0.10563 0.0903 0.432 0.22119 0.195 0.3363 0.917 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G21 compound treatment 0.164 -0.014282 -0.0124 -0.316 -0.54237 -0.4638 0.32 0.10919 0.0963 -0.2194 -0.463 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G22 compound treatment 0.745 0.56672 0.4929 2.294 2.0676 1.0986 0.938 0.72719 0.6412 1.289 0.9449 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G23 compound treatment -0.975 -1.1533 -1.003 -1.192 -1.4184 -1.213 -1.316 -1.5268 -1.3462 -2.0566 -0.993 895 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 G24 compound treatment -0.222 -0.40028 -0.3481 0.474 0.24763 0.2118 0.341 0.13019 0.1148 -0.0124 -0.0294 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H01 compound treatment 2.841 2.6627 1.2435 3.014 2.7876 1.2277 3.006 2.7952 1.2715 2.1608 0.9999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H02 compound treatment 2.443 2.2647 1.1734 4.622 4.3956 1.406 1.732 1.5212 0.9956 2.064 0.9902 3559607 ACon1_000142 COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H03 mock treatment -0.033 -0.21128 -0.1838 -0.22 -0.44637 -0.3817 0.076 -0.13481 -0.1189 -0.3951 -0.8979 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H04 mock treatment -0.02 -0.19828 -0.1724 -0.519 -0.74537 -0.6375 -0.606 -0.81681 -0.7202 -0.8834 -0.9041 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H05 compound treatment 0.205 0.026718 0.0232 0.055 -0.17137 -0.1466 0.012 -0.19881 -0.1753 -0.1724 -0.7507 1322 ACon1_000143 COc1cc2ccc(=O)oc2cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H06 compound treatment 1.291 1.1127 0.8497 1.741 1.5146 0.9585 0.508 0.29719 0.262 1.1953 0.9142 3559370 ACon1_000144 COc1cc2oc(=O)ccc2cc1CC(O)C(C)(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H07 compound treatment 2.043 1.8647 1.0864 1.061 0.83463 0.6935 2.163 1.9522 1.1114 1.6694 0.9808 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H08 compound treatment 2.269 2.0907 1.1379 0.775 0.54863 0.4692 1.569 1.3582 0.9425 1.4721 0.9495 3557705 ACon1_000146 O=C(/C=C/CCc1ccc2OCOc2c1)N3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H09 compound treatment -0.602 -0.78028 -0.6786 1.294 1.0676 0.8007 0.94 0.72919 0.6429 0.4417 0.3588 3553890 ACon1_000147 CC1(O)CC(=O)c2c(C1)ccc3C(=O)c4c(O)cccc4C(=O)c32 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H10 compound treatment 2.056 1.8777 1.0896 2.138 1.9116 1.0637 2.248 2.0372 1.131 1.8962 0.9997 3554182 ACon1_000148 CCC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H11 compound treatment 0.76 0.58172 0.5059 0.472 0.24563 0.2101 0.601 0.39019 0.344 0.612 0.9461 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H12 compound treatment 0.696 0.51772 0.4503 0.164 -0.06237 -0.0533 1.093 0.88219 0.7446 0.6591 0.756 3555354 ACon1_000150 COc1oc2cccc(C)c2c(=O)c1C(C)(C)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H13 compound treatment 2.11 1.9317 1.1024 3.286 3.0596 1.2661 2.379 2.1682 1.1593 2.0368 0.9983 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H14 compound treatment 0.996 0.81772 0.7112 1.452 1.2256 0.8625 0.586 0.37519 0.3308 1.0996 0.9432 3557583 ACon1_000152 CC1CCC2=C(CCCC2(C)C(=O)O)C1(C)CCc3ccoc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H15 compound treatment -0.704 -0.88228 -0.7673 -0.54 -0.76637 -0.6554 -0.613 -0.82381 -0.7263 -1.2408 -0.9979 3558739 ACon1_000153 COc1cc(OC)c2ccc(=O)oc2c1CC(O)C(C)(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H16 compound treatment 0.0 -0.17828 -0.1551 -0.815 -1.0414 -0.8906 -0.673 -0.88381 -0.7792 -1.0536 -0.8828 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H17 compound treatment -0.259 -0.43728 -0.3803 -0.209 -0.43537 -0.3723 0.0 -0.21081 -0.1859 -0.5419 -0.9611 3557703 ACon1_000155 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H18 compound treatment 2.255 2.0767 1.1349 2.429 2.2026 1.1265 0.305 0.094193 0.083 1.3536 0.8453 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H19 mock treatment -0.469 -0.64728 -0.5629 -1.182 -1.4084 -1.2045 -0.359 -0.56981 -0.5024 -1.3105 -0.922 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H20 mock treatment 0.911 0.73272 0.6373 0.333 0.10663 0.0912 0.657 0.44619 0.3934 0.6477 0.8585 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H21 compound treatment 0.416 0.23772 0.2067 0.372 0.14563 0.1245 -0.987 -1.1978 -1.0561 -0.4185 -0.3863 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H22 compound treatment 0.715 0.53672 0.4668 1.374 1.1476 0.8329 1.601 1.3902 0.9534 1.3009 0.9641 3557933 ACon1_000158 C/C=C(/C)\C(=O)OC1C(OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H23 compound treatment 1.251 1.0727 0.8331 0.935 0.70863 0.606 1.242 1.0312 0.8149 1.3014 0.9907 3555130 ACon1_000159 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 H24 compound treatment 1.385 1.2067 0.8867 1.025 0.79863 0.6749 1.337 1.1262 0.8554 1.3955 0.9934 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I01 compound treatment -0.32 -0.49828 -0.4334 -0.009 -0.23537 -0.2013 -0.288 -0.49881 -0.4398 -0.6203 -0.9552 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I02 compound treatment 2.224 2.0457 1.1282 1.875 1.6486 0.997 3.226 3.0152 1.3037 1.9797 0.994 2120761 ACon1_000162 COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I03 compound treatment -0.066 -0.24428 -0.2125 -0.895 -1.1214 -0.959 -0.386 -0.59681 -0.5262 -0.9801 -0.8796 3559509 ACon1_000163 COC(=O)CCC(=O)OC[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)CC3(CCC12)C=C4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I04 compound treatment 2.169 1.9907 1.116 1.632 1.4056 0.9246 3.138 2.9272 1.2912 1.9236 0.991 3557562 ACon1_000164 C/C(=C\COc1ccc2ccc(=O)oc2c1)/CC3OC(=O)C(=C3)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I05 mock treatment 0.887 0.70872 0.6164 0.798 0.57163 0.4889 0.918 0.70719 0.6235 0.9981 0.9943 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I06 mock treatment -0.186 -0.36428 -0.3168 -0.113 -0.33937 -0.2902 -0.243 -0.45381 -0.4001 -0.5815 -0.9904 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I07 compound treatment 0.611 0.43272 0.3763 0.815 0.58863 0.5034 0.176 -0.034807 -0.0307 0.4902 0.779 3552640 ACon1_000165 C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]3(C)[C@H]1CCC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I08 compound treatment 0.49 0.31172 0.2711 0.129 -0.09737 -0.0833 0.21 -8.0702E-4 -7.0E-4 0.108 0.3809 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I09 compound treatment 0.229 0.050718 0.0441 0.345 0.11863 0.1015 0.138 -0.072807 -0.0642 0.047 0.3673 1036721 ACon1_000167 Oc1c(oc2ccccc2c1=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I10 compound treatment 1.557 1.3787 0.948 1.642 1.4156 0.9278 1.725 1.5142 0.9934 1.6566 0.9996 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I11 compound treatment 1.274 1.0957 0.8427 0.543 0.31663 0.2708 1.235 1.0242 0.8118 1.1116 0.9255 3553943 ACon1_000169 CC1=CCC[C@@H]2[C@@](C)(CCc3ccoc3)[C@@H](CC[C@]21C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I12 compound treatment 2.991 2.8127 1.2666 3.053 2.8266 1.2335 2.825 2.6142 1.2425 2.1608 0.9999 3554710 ACon1_000170 COC(=O)c1cc(O)cc(OC)c1Oc2cc(C)cc(O)c2C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I13 compound treatment -0.57 -0.74828 -0.6508 0.118 -0.10837 -0.0927 -0.336 -0.54681 -0.4821 -0.7076 -0.868 3559593 ACon1_000171 COc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I14 compound treatment 1.92 1.7417 1.0554 2.932 2.7056 1.2151 3.461 3.2502 1.3349 2.0816 0.9955 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I15 compound treatment -0.754 -0.93228 -0.8108 -0.386 -0.61237 -0.5237 -0.196 -0.40681 -0.3587 -0.9776 -0.9493 1032910 ACon1_000173 COc1ccc2OC(CC(=O)c2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I16 compound treatment 0.988 0.80972 0.7042 0.497 0.27063 0.2314 1.107 0.89619 0.7516 0.9742 0.9228 1362 ACon1_000174 COc1c2occc2cc3ccc(=O)oc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I17 compound treatment 2.078 1.8997 1.0949 2.183 1.9566 1.0741 2.236 2.0252 1.1283 1.9036 0.9998 1568908 ACon1_000175 COc1cccc2oc(cc(=O)c12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I18 compound treatment 0.607 0.42872 0.3729 0.267 0.04063 0.0347 0.541 0.33019 0.2911 0.4034 0.8505 1498810 ACon1_000176 CC(=CCOc1c2ccoc2cc3oc(=O)ccc13)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I19 compound treatment 0.4 0.22172 0.1928 0.722 0.49563 0.4239 1.075 0.86419 0.7355 0.7807 0.8968 1913676 ACon1_000177 COc1ccc(cc1)C(=O)/C=C/c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I20 compound treatment 0.219 0.040718 0.0354 0.483 0.25663 0.2195 0.424 0.21319 0.188 0.2557 0.8782 3559840 ACon1_000178 COc1cc2oc(=O)ccc2c(OC)c1CC(O)C(=C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I21 mock treatment -0.284 -0.46228 -0.4021 -0.062 -0.28837 -0.2466 -0.027 -0.23781 -0.2097 -0.4956 -0.9601 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I22 mock treatment 0.82 0.64172 0.5581 0.714 0.48763 0.417 0.601 0.39019 0.344 0.7616 0.9802 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I23 compound treatment 1.728 1.5497 1.0019 2.293 2.0666 1.0984 1.781 1.5702 1.0104 1.7959 0.9991 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 I24 compound treatment 3.384 3.2057 1.3204 3.033 2.8066 1.2305 2.951 2.7402 1.2629 2.2019 0.9996 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J01 compound treatment 0.491 0.31272 0.272 0.035 -0.19137 -0.1637 0.96 0.74919 0.6605 0.4439 0.6057 3557805 ACon1_000181 CC1=CC(CC2(C)OC2COc3c4occc4cc5ccc(=O)oc35)OC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J02 compound treatment 2.607 2.4287 1.2039 2.226 1.9996 1.0838 2.349 2.1382 1.153 1.9865 0.9991 3559624 ACon1_000182 COc1ccc(cc1)C2CC(=O)Oc3cc(O)cc(O)c23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J03 compound treatment 1.724 1.5457 1.0007 2.126 1.8996 1.0609 3.011 2.8002 1.2722 1.9248 0.9946 3559225 ACon1_000183 CC(=O)OCC(=C)[C@@H]1Cc2cc(ccc2O1)C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J04 compound treatment 0.411 0.23272 0.2024 0.237 0.01063 0.0091 0.876 0.66519 0.5865 0.4607 0.7425 2060480 ACon1_000184 Oc1ccc(cc1)C2CC(=O)c3ccccc3O2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J05 mock treatment 1.522 1.3437 0.9362 1.979 1.7526 1.0246 1.276 1.0652 0.8298 1.6112 0.9964 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J06 mock treatment 0.764 0.58572 0.5094 0.904 0.67763 0.5795 0.785 0.57419 0.5063 0.921 0.998 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J07 compound treatment 2.429 2.2507 1.1706 2.061 1.8346 1.0452 1.989 1.7782 1.0683 1.8961 0.9988 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J08 compound treatment 1.455 1.2767 0.9126 1.921 1.6946 1.0094 1.434 1.2232 0.8937 1.6257 0.9985 3614341 ACon1_000186 COc1c2C(=O)OCc2c(C)c3OC4(C)CC5(O)OCC6(C)OC7(CCC(C)(C4Cc13)C65O7)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J09 compound treatment 2.05 1.8717 1.0881 2.589 2.3626 1.1571 2.284 2.0732 1.139 1.9539 0.9997 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J10 compound treatment 2.323 2.1447 1.1493 2.455 2.2286 1.1317 3.147 2.9362 1.2925 2.0631 0.9982 3557772 ACon1_000188 COc1cc(OC)c2ccc(=O)oc2c1CC(O)C(C)(C)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J11 compound treatment 3.241 3.0627 1.3019 3.089 2.8626 1.2387 2.889 2.6782 1.253 2.1903 0.9998 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J12 compound treatment 1.929 1.7507 1.0578 2.712 2.4856 1.179 1.399 1.1882 0.8802 1.7996 0.9931 3557412 ACon1_000190 Oc1ccc(/C=C\NC=O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J13 compound treatment -1.053 -1.2313 -1.0709 -0.903 -1.1294 -0.9659 -0.864 -1.0748 -0.9476 -1.723 -0.9985 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J14 compound treatment 0.98 0.80172 0.6973 1.016 0.78963 0.6702 1.071 0.86019 0.7335 1.2129 0.9993 3614342 ACon1_000192 O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c3cc(O)c(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J15 compound treatment 2.021 1.8427 1.0811 1.862 1.6356 0.9934 2.077 1.8662 1.0907 1.8274 0.9991 3557791 ACon1_000193 CC(=CCc1c2OC(CC(=O)c2c(O)c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J16 compound treatment -0.331 -0.50928 -0.4429 0.333 0.10663 0.0912 0.16 -0.050807 -0.0448 -0.2289 -0.5038 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J17 compound treatment 2.261 2.0827 1.1362 2.015 1.7886 1.0338 1.557 1.3462 0.9384 1.7946 0.997 3558159 ACon1_000195 COc1cc(ccc1O)C2CC(=O)c3c(O)cc(O)cc3O2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J18 compound treatment 1.619 1.4407 0.9683 2.169 1.9426 1.0709 1.978 1.7672 1.0655 1.7924 0.999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J19 compound treatment 1.483 1.3047 0.9226 1.786 1.5596 0.9718 1.164 0.95319 0.7793 1.5437 0.9958 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J20 compound treatment 1.197 1.0187 0.8097 1.717 1.4906 0.9513 2.213 2.0022 1.123 1.6651 0.9912 3557547 ACon1_000198 CC(OC1OC(CO)C(O)C(O)C1O)/C=C/C2(O)C(C)CC(=O)CC2(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J21 mock treatment 1.225 1.0467 0.8219 1.703 1.4766 0.947 1.854 1.6432 1.0316 1.6169 0.9958 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J22 mock treatment 1.122 0.94372 0.7755 1.369 1.1426 0.831 2.309 2.0982 1.1444 1.5882 0.9847 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J23 compound treatment 0.297 0.11872 0.1033 0.386 0.15963 0.1365 0.312 0.10119 0.0892 0.1899 0.984 3559530 ACon1_000199 C[C@H]1C[C@@H]2O[C@@]31CCC(=C3[C@H]4OC(=O)C(=C)[C@@H]24)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 J24 compound treatment 0.682 0.50372 0.4381 1.07 0.84363 0.6981 0.506 0.29519 0.2603 0.8062 0.9328 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K01 compound treatment -0.146 -0.32428 -0.282 -0.456 -0.68237 -0.5836 -0.589 -0.79981 -0.7052 -0.9069 -0.9469 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K02 compound treatment -0.077 -0.25528 -0.222 -0.097 -0.32337 -0.2766 1.145 0.93419 0.7702 0.1568 0.1849 1449 ACon1_000202 CN1[C@@H](CCC1=O)c2cccnc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K03 compound treatment 1.0 0.82172 0.7147 1.793 1.5666 0.9738 2.284 2.0732 1.139 1.6324 0.9833 3553119 ACon1_000203 C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC3=C(C)C(=O)C[C@@H]13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K04 compound treatment 2.176 1.9977 1.1176 2.785 2.5586 1.1914 2.964 2.7532 1.265 2.0634 0.9987 3557742 ACon1_000204 CC(=CCc1cc(O)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K05 compound treatment 2.319 2.1407 1.1485 1.444 1.2176 0.8596 3.182 2.9712 1.2975 1.9084 0.9867 3559441 ACon1_000205 COc1cc(ccc1O)c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K06 compound treatment 0.156 -0.022282 -0.0194 0.834 0.60763 0.5197 0.049 -0.16181 -0.1427 0.2065 0.3829 3557579 ACon1_000206 OCC1OC(C(O)C(O)C1O)c2c(O)cc3oc(cc(=O)c3c2O)c4ccc(O)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K07 mock treatment -0.318 -0.49628 -0.4316 0.257 0.03063 0.0262 -0.287 -0.49781 -0.4389 -0.4875 -0.7912 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K08 mock treatment -0.006 -0.18428 -0.1603 0.674 0.44763 0.3828 -0.112 -0.32281 -0.2846 -0.0358 -0.0712 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K09 compound treatment 0.178 -2.8248E-4 -2.0E-4 1.476 1.2496 0.8713 1.347 1.1362 0.8595 0.9991 0.8164 1442461 ACon1_000207 COc1ccc2c(=O)cc(oc2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K10 compound treatment 0.147 -0.031282 -0.0272 0.68 0.45363 0.388 1.306 1.0952 0.8425 0.6947 0.7486 3554705 ACon1_000208 COC(=O)c1cc(O)cc(OC)c1C(=O)c2c(O)cc(C)cc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K11 compound treatment -0.056 -0.23428 -0.2038 -0.27 -0.49637 -0.4245 -0.158 -0.36881 -0.3252 -0.5505 -0.9619 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K12 compound treatment 0.529 0.35072 0.305 0.742 0.51563 0.441 0.751 0.54019 0.4763 0.7057 0.984 3559363 ACon1_000210 C/C/1=C\CC\C(=C\CC\C(=C\C2OC(=O)C(=C)C2CC1)\C)\C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K13 compound treatment -0.601 -0.77928 -0.6778 -0.504 -0.73037 -0.6246 -0.626 -0.83681 -0.7378 -1.1779 -0.9977 1250866 ACon1_000211 COc1ccc(cc1)C2CC(=O)c3ccccc3O2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K14 compound treatment 0.845 0.66672 0.5799 0.541 0.31463 0.2691 1.645 1.4342 0.968 1.049 0.9043 3557490 ACon1_000212 CC12CCCC(CO)(CO)C2C(=O)CC3(CC4CCC31)CC4=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K15 mock treatment 0.929 0.75072 0.6529 0.885 0.65863 0.5633 1.505 1.2942 0.92 1.2333 0.9781 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K16 mock treatment 0.125 -0.053282 -0.0463 0.739 0.51263 0.4384 1.596 1.3852 0.9517 0.7759 0.7397 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K17 compound treatment 1.432 1.2537 0.9043 2.211 1.9846 1.0804 3.703 3.4922 1.3642 1.9335 0.9859 3559604 ACon1_000213 Oc1ccc2C(=O)/C(=C/c3ccc(O)c(O)c3)/Oc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K18 compound treatment 0.647 0.46872 0.4076 0.688 0.46163 0.3948 0.148 -0.062807 -0.0554 0.4313 0.7565 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K19 compound treatment 0.782 0.60372 0.5251 0.52 0.29363 0.2511 1.164 0.95319 0.7793 0.898 0.9233 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K20 compound treatment 0.179 7.1752E-4 6.0E-4 1.267 1.0406 0.7893 1.817 1.6062 1.021 1.0455 0.8102 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K21 compound treatment 0.489 0.31072 0.2702 1.241 1.0146 0.7781 0.86 0.64919 0.5724 0.9357 0.9329 1026747 ACon1_000217 OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K22 compound treatment 0.246 0.067718 0.0589 2.297 2.0706 1.0993 1.133 0.92219 0.7644 1.11 0.8282 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K23 mock treatment -0.339 -0.51728 -0.4499 0.046 -0.18037 -0.1543 -0.095 -0.30581 -0.2696 -0.5045 -0.9227 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 K24 mock treatment 0.88 0.70172 0.6103 0.342 0.11563 0.0989 0.257 0.046193 0.0407 0.433 0.6988 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L01 compound treatment 0.22 0.041718 0.0363 0.911 0.68463 0.5855 1.367 1.1562 0.8676 0.8599 0.8211 3526 ACon1_000219 Oc1ccc2ccc(=O)oc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L02 compound treatment -0.122 -0.30028 -0.2612 0.717 0.49063 0.4196 -0.266 -0.47681 -0.4204 -0.1512 -0.2331 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L03 compound treatment 3.593 3.4147 1.3457 2.161 1.9346 1.069 3.0 2.7892 1.2706 2.1277 0.9955 3558112 ACon1_000221 COc1cc(O)cc(O)c1C(=O)/C=C/c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L04 compound treatment 0.148 -0.030282 -0.0263 0.279 0.05263 0.045 0.54 0.32919 0.2902 0.1784 0.6048 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L05 compound treatment -0.86 -1.0383 -0.903 0.776 0.54963 0.4701 -1.232 -1.4428 -1.2721 -0.9844 -0.6042 2137 ACon1_000223 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L06 compound treatment 1.229 1.0507 0.8237 0.618 0.39163 0.3349 0.644 0.43319 0.3819 0.8894 0.9191 3559437 ACon1_000224 CC(=CC(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L07 mock treatment 0.325 0.14672 0.1276 -0.28 -0.50637 -0.4331 -0.437 -0.64781 -0.5712 -0.5061 -0.6952 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L08 mock treatment 0.091 -0.087282 -0.0759 0.196 -0.03037 -0.026 0.557 0.34619 0.3052 0.1174 0.372 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L09 compound treatment 1.42 1.2417 0.8999 0.955 0.72863 0.6231 1.519 1.3082 0.925 1.4134 0.9862 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L10 compound treatment 0.786 0.60772 0.5285 0.942 0.71563 0.612 -0.102 -0.31281 -0.2758 0.4993 0.5844 3558043 ACon1_000226 COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L11 compound treatment 1.048 0.86972 0.7394 1.433 1.2066 0.8555 1.277 1.0662 0.8302 1.4001 0.9981 3554965 ACon1_000227 COc1cc(O)c(C(=O)O)c(c1)c2cc(O)c(O)cc2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L12 compound treatment 1.18 1.0017 0.8021 1.065 0.83863 0.6955 1.092 0.88119 0.7441 1.2943 0.9983 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L13 compound treatment -0.29 -0.46828 -0.4073 0.564 0.33763 0.2887 -0.59 -0.80081 -0.7061 -0.4761 -0.5505 3551952 ACon1_000229 C/C(=C\1/CCC2(COC3C2)C1CCC3(O)C(=O)O)/CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L14 compound treatment 2.24 2.0617 1.1317 1.748 1.5216 0.9606 1.144 0.93319 0.7697 1.6524 0.9882 3557691 ACon1_000230 CC(C)C1C(OC(=O)/C=C/c2ccccc2)C3OC1CC(C)(O)C(CCC3(C)O)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L15 mock treatment 0.047 -0.13128 -0.1142 -0.149 -0.37537 -0.321 0.699 0.48819 0.4304 -0.0028 -0.005 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L16 mock treatment -0.24 -0.41828 -0.3638 -0.686 -0.91237 -0.7803 -0.298 -0.50881 -0.4486 -0.9195 -0.9472 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L17 compound treatment 0.888 0.70972 0.6172 -0.663 -0.88937 -0.7606 -0.787 -0.99781 -0.8797 -0.5907 -0.4486 1029504 ACon1_000231 Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L18 compound treatment -1.21 -1.3883 -1.2074 -1.314 -1.5404 -1.3174 -0.691 -0.90181 -0.7951 -1.9167 -0.98 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L19 compound treatment 0.366 0.18772 0.1633 0.365 0.13863 0.1186 0.109 -0.10181 -0.0898 0.1109 0.5021 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L20 compound treatment 1.828 1.6497 1.0306 2.491 2.2646 1.1387 2.301 2.0902 1.1427 1.9122 0.9989 3557549 ACon1_000234 C[C@](OC(=O)/C=C/c1ccc(O)c(O)c1)([C@@H](O)CO)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L21 compound treatment -1.109 -1.2873 -1.1196 -0.488 -0.71437 -0.6109 -0.821 -1.0318 -0.9097 -1.5243 -0.973 3559569 ACon1_000235 COC(=O)/C=C(\C)/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L22 compound treatment 1.078 0.89972 0.7543 1.647 1.4206 0.9294 1.517 1.3062 0.9243 1.5057 0.9956 3557634 ACon1_000236 C/C=C(/C)\C(=O)OC1C(OC(=O)/C(=C\C)/C)C(C)(C)Oc2ccc3ccc(=O)oc3c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L23 mock treatment 1.122 0.94372 0.7755 0.838 0.61163 0.5231 0.967 0.75619 0.6667 1.1346 0.9878 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 L24 mock treatment 0.47 0.29172 0.2537 0.482 0.25563 0.2186 -0.148 -0.35881 -0.3164 0.0901 0.1955 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M01 compound treatment 0.204 0.025718 0.0224 0.207 -0.01937 -0.0166 0.325 0.11419 0.1007 0.0615 0.5885 3559074 ACon1_000237 COc1cc(O)c2C(=O)C[C@@H](Oc2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M02 compound treatment 1.295 1.1167 0.8513 1.719 1.4926 0.9519 2.203 1.9922 1.1207 1.6881 0.9936 959 ACon1_000238 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M03 compound treatment 0.986 0.80772 0.7025 0.208 -0.01837 -0.0157 0.82 0.60919 0.5371 0.7066 0.7989 1002015 ACon1_000239 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M04 compound treatment 1.672 1.4937 0.9849 1.545 1.3186 0.8956 1.691 1.4802 0.9828 1.6531 0.9991 3557491 ACon1_000240 CC12CC3(CC2C1CC34)CCC5C(CO)(CO)CC(=O)CC45C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M05 compound treatment 2.767 2.5887 1.2314 3.038 2.8116 1.2312 3.232 3.0212 1.3045 2.175 0.9996 3559514 ACon1_000241 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CC(=O)C=C2C)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M06 compound treatment 1.286 1.1077 0.8476 0.924 0.69763 0.5966 1.327 1.1162 0.8513 1.3253 0.9881 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M07 compound treatment 1.053 0.87472 0.7419 1.92 1.6936 1.0092 -0.241 -0.45181 -0.3984 0.781 0.5942 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M08 compound treatment 1.484 1.3057 0.923 1.6 1.3736 0.9141 1.519 1.3082 0.925 1.5947 1.0 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M09 mock treatment -1.022 -1.2003 -1.0439 -0.902 -1.1284 -0.965 -0.694 -0.90481 -0.7978 -1.6204 -0.994 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M10 mock treatment 0.693 0.51472 0.4477 0.904 0.67763 0.5795 0.587 0.37619 0.3317 0.7845 0.9759 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M11 compound treatment 1.247 1.0687 0.8314 1.515 1.2886 0.8852 1.33 1.1192 0.8525 1.4833 0.9997 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M12 compound treatment 1.177 0.99872 0.8008 1.508 1.2816 0.8827 0.783 0.57219 0.5045 1.2632 0.9761 3554653 ACon1_000246 COC(=O)C(=C)CCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M13 mock treatment -0.081 -0.25928 -0.2255 -0.458 -0.68437 -0.5853 0.106 -0.10481 -0.0924 -0.5215 -0.8225 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M14 mock treatment 0.75 0.57172 0.4972 0.723 0.49663 0.4247 1.056 0.84519 0.7257 0.9513 0.9738 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M15 compound treatment 1.663 1.4847 0.9821 1.217 0.99063 0.7676 3.855 3.6442 1.3812 1.8076 0.9716 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M16 compound treatment 2.397 2.2187 1.1643 1.73 1.5036 0.9552 2.595 2.3842 1.2019 1.9176 0.9952 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M17 compound treatment 0.397 0.21872 0.1902 0.101 -0.12537 -0.1072 0.163 -0.047807 -0.0422 0.0236 0.1061 1502018 ACon1_000249 COc1ccc2oc(cc(=O)c2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M18 compound treatment -0.124 -0.30228 -0.2629 0.11 -0.11637 -0.0995 0.109 -0.10181 -0.0898 -0.2611 -0.8847 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M19 compound treatment 0.366 0.18772 0.1633 0.786 0.55963 0.4786 -0.122 -0.33281 -0.2934 0.2012 0.3441 1012 ACon1_000251 Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M20 compound treatment -0.019 -0.19728 -0.1716 -0.007 -0.23337 -0.1996 0.008 -0.20281 -0.1788 -0.3175 -0.9979 3559846 ACon1_000252 OC[C@H]1O[C@@H](Oc2ccccc2/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M21 compound treatment 2.699 2.5207 1.22 2.445 2.2186 1.1297 1.794 1.5832 1.0142 1.9422 0.9972 3559747 ACon1_000253 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M22 compound treatment 2.319 2.1407 1.1485 2.082 1.8556 1.0503 1.588 1.3772 0.949 1.8174 0.997 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M23 compound treatment 1.77 1.5917 1.0142 2.384 2.1576 1.1175 1.452 1.2412 0.9005 1.7506 0.9962 3559655 ACon1_000255 COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(OC)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 M24 compound treatment 0.539 0.36072 0.3137 0.205 -0.02137 -0.0183 0.106 -0.10481 -0.0924 0.1172 0.3579 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N01 compound treatment 0.675 0.49672 0.432 0.673 0.44663 0.382 0.785 0.57419 0.5063 0.7622 0.9933 3558015 ACon1_000257 COc1c(O)cc2OC(CC(=O)c2c1O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N02 compound treatment 2.365 2.1867 1.1579 1.371 1.1446 0.8318 1.464 1.2532 0.905 1.6712 0.9897 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N03 compound treatment 1.396 1.2177 0.8909 2.101 1.8746 1.0549 1.963 1.7522 1.0615 1.7363 0.9969 3557706 ACon1_000259 O=C(CCCCCC/C=C/c1ccc2OCOc2c1)N3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N04 compound treatment 2.895 2.7167 1.252 2.606 2.3796 1.1603 3.464 3.2532 1.3353 2.1636 0.9984 1538 ACon1_000260 Oc1ccc(c(O)c1)c2oc3cc(O)cc(O)c3c(=O)c2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N05 compound treatment 1.85 1.6717 1.0366 2.483 2.2566 1.1372 1.968 1.7572 1.0628 1.8687 0.9992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N06 compound treatment 1.66 1.4817 0.9812 2.287 2.0606 1.0971 1.038 0.82719 0.7163 1.6135 0.9857 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N07 compound treatment 2.366 2.1877 1.1581 3.185 2.9586 1.2524 2.938 2.7272 1.2609 2.1197 0.9993 3553729 ACon1_000263 CC(CO)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N08 compound treatment 2.066 1.8877 1.092 1.917 1.6906 1.0084 1.987 1.7762 1.0678 1.8291 0.9994 3614345 ACon1_000264 CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC3C(=CCC4C(C)(CCCC34C)C(=O)O)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N09 mock treatment 0.413 0.23472 0.2041 -0.272 -0.49837 -0.4262 0.391 0.18019 0.1589 -0.0365 -0.0732 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N10 mock treatment -0.006 -0.18428 -0.1603 0.557 0.33063 0.2828 1.663 1.4522 0.9738 0.633 0.6165 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N11 compound treatment 2.793 2.6147 1.2357 1.671 1.4446 0.937 3.298 3.0872 1.3136 2.0128 0.9904 3559351 ACon1_000265 CCCCC(CCC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N12 compound treatment 0.91 0.73172 0.6364 1.036 0.80963 0.6807 0.785 0.57419 0.5063 1.0527 0.9927 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N13 mock treatment 0.005 -0.17328 -0.1507 0.284 0.05763 0.0493 0.112 -0.098807 -0.0871 -0.1089 -0.6017 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N14 mock treatment 0.556 0.37772 0.3285 0.285 0.05863 0.0501 0.592 0.38119 0.3361 0.4127 0.8731 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N15 compound treatment 1.568 1.3897 0.9517 1.855 1.6286 0.9914 1.248 1.0372 0.8176 1.5939 0.9967 2181 ACon1_000267 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3cc(O)c(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N16 compound treatment 2.75 2.5717 1.2286 2.417 2.1906 1.1241 2.617 2.4062 1.206 2.0547 0.9993 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N17 compound treatment 1.779 1.6007 1.0167 3.575 3.3486 1.3025 2.468 2.2572 1.1774 2.0188 0.995 3557477 ACon1_000269 Oc1ccc2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N18 compound treatment -0.692 -0.87028 -0.7569 -0.641 -0.86737 -0.7418 -0.412 -0.62281 -0.5491 -1.1823 -0.9905 270 ACon1_000270 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N19 compound treatment 2.6 2.4217 1.2027 2.697 2.4706 1.1764 2.931 2.7202 1.2598 2.1009 0.9996 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N20 compound treatment 1.528 1.3497 0.9382 1.316 1.0896 0.8098 1.367 1.1562 0.8676 1.5101 0.9982 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N21 compound treatment 1.7 1.5217 0.9935 2.099 1.8726 1.0544 2.083 1.8722 1.0922 1.8129 0.9992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N22 compound treatment 1.51 1.3317 0.932 3.303 3.0766 1.2684 2.424 2.2132 1.1686 1.9451 0.9922 3552601 ACon1_000274 C[C@@H](CC[C@H]1C(=CC(=O)C2C(C)(C)CCC[C@]12C)C)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N23 compound treatment 2.533 2.3547 1.1905 3.353 3.1266 1.275 1.769 1.5582 1.0068 2.0047 0.9954 1307633 ACon1_000275 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 N24 compound treatment 1.017 0.83872 0.7235 1.206 0.97963 0.7627 1.153 0.94219 0.774 1.305 0.9996 3557790 ACon1_000276 CC1CCC(=O)C2(O)CC(=O)C3C(C3(C)C)C12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O01 compound treatment -0.121 -0.29928 -0.2603 0.065 -0.16137 -0.138 0.837 0.62619 0.5521 0.0888 0.1419 3559471 ACon1_000277 C[C@@]12CCCC(=C)[C@@H]2C[C@@](O)(CC1)C(=C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O02 compound treatment 0.51 0.33172 0.2885 0.408 0.18163 0.1553 0.684 0.47319 0.4172 0.4971 0.9371 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O03 compound treatment 0.309 0.13072 0.1137 0.049 -0.17737 -0.1517 0.758 0.54719 0.4825 0.2566 0.495 2069231 ACon1_000279 CC(=CCc1cc(ccc1O)C(=O)C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O04 compound treatment 0.302 0.12372 0.1076 2.729 2.5026 1.182 0.539 0.32819 0.2894 0.9116 0.7462 2091975 ACon1_000280 C/C=C/C=C/[C@H]1Cc2cc(O)cc(O)c2O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O05 compound treatment 0.756 0.57772 0.5024 1.316 1.0896 0.8098 2.353 2.1422 1.1538 1.4238 0.9514 3559534 ACon1_000281 CC1C[C@@H]2OC(=O)C(=C)C2C[C@]34O[C@]4(C)CCC13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O06 compound treatment 1.043 0.86472 0.7369 1.233 1.0066 0.7746 1.6 1.3892 0.9531 1.4229 0.9935 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O07 compound treatment 0.936 0.75772 0.659 2.331 2.1046 1.1065 -0.167 -0.37781 -0.3331 0.827 0.6217 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O08 compound treatment 0.068 -0.11028 -0.0959 1.285 1.0586 0.7969 0.951 0.74019 0.6526 0.7815 0.7555 1000088 ACon1_000284 OC1C(Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O09 compound treatment 2.831 2.6527 1.2419 2.207 1.9806 1.0795 0.986 0.77519 0.6835 1.7348 0.9737 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O10 compound treatment 1.811 1.6327 1.0258 2.662 2.4356 1.1703 1.497 1.2862 0.9171 1.7974 0.995 3554190 ACon1_000286 CCC/C=C/C=C/C1C[C@@H](O)[C@@H](O)C(=O)[C@H]1CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O11 mock treatment 0.012 -0.16628 -0.1446 0.317 0.09063 0.0775 0.349 0.13819 0.1218 0.0316 0.1546 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O12 mock treatment -0.112 -0.29028 -0.2525 0.538 0.31163 0.2665 -0.331 -0.54181 -0.4777 -0.2677 -0.4443 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O13 compound treatment 2.167 1.9887 1.1155 2.677 2.4506 1.173 3.195 2.9842 1.2993 2.0714 0.9979 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O14 compound treatment 1.018 0.83972 0.7241 1.421 1.1946 0.851 1.924 1.7132 1.051 1.5162 0.9884 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O15 compound treatment 0.327 0.14872 0.1293 0.346 0.11963 0.1023 0.595 0.38419 0.3387 0.3293 0.8741 3559563 ACon1_000289 CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@](C)(O)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O16 compound treatment 2.279 2.1007 1.1401 1.909 1.6826 1.0062 2.399 2.1882 1.1635 1.9109 0.998 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O17 compound treatment 0.74 0.56172 0.4885 -0.13 -0.35637 -0.3048 0.252 0.041193 0.0363 0.1271 0.2202 3559643 ACon1_000291 OC(CCc1ccccc1)CC(=O)/C=C/c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O18 compound treatment 2.399 2.2207 1.1647 1.94 1.7136 1.0145 2.739 2.5282 1.2279 1.9671 0.9969 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O19 compound treatment 2.147 1.9687 1.111 2.113 1.8866 1.0578 2.333 2.1222 1.1496 1.9158 0.9994 1071301 ACon1_000293 COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O20 compound treatment 0.9 0.72172 0.6277 1.2 0.97363 0.76 1.264 1.0532 0.8246 1.2773 0.9939 3557261 ACon1_000294 OC(=O)CCC(=O)Cc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O21 compound treatment -0.46 -0.63828 -0.5551 0.12 -0.10637 -0.091 -0.634 -0.84481 -0.7449 -0.8031 -0.8604 1010377 ACon1_000295 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O22 compound treatment 0.888 0.70972 0.6172 0.889 0.66263 0.5667 0.163 -0.047807 -0.0422 0.6592 0.7857 3557778 ACon1_000296 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@@](C)(CO)CCC[C@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O23 compound treatment 1.953 1.7747 1.064 1.513 1.2866 0.8845 0.618 0.40719 0.359 1.3322 0.932 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 O24 compound treatment 0.948 0.76972 0.6694 1.301 1.0746 0.8036 0.58 0.36919 0.3255 1.0384 0.948 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P01 compound treatment -0.169 -0.34728 -0.302 0.402 0.17563 0.1502 0.349 0.13819 0.1218 -0.0173 -0.0483 3554303 ACon1_000299 CCCCCCCCCC[C@H](C(=O)O)[C@@]1(CCC(=O)O1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P02 compound treatment 0.599 0.42072 0.3659 0.698 0.47163 0.4033 0.678 0.46719 0.4119 0.6819 0.9987 3553173 ACon1_000300 CC(=C)[C@@H]1CC[C@](C)(O)[C@H](C1)OC(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P03 compound treatment 1.435 1.2567 0.9054 0.054 -0.17237 -0.1474 -0.011 -0.22181 -0.1956 0.3247 0.3462 3557492 ACon1_000301 CC12CC3(CC2C1CC34)CCC5C(CO)(CO)CC(O)CC45C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P04 compound treatment -0.455 -0.63328 -0.5508 -0.63 -0.85637 -0.7324 -0.678 -0.88881 -0.7836 -1.1933 -0.9896 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P05 compound treatment 1.214 1.0357 0.8172 0.203 -0.02337 -0.02 0.007 -0.20381 -0.1797 0.3565 0.426 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P06 compound treatment 1.351 1.1727 0.8737 0.487 0.26063 0.2229 0.827 0.61619 0.5433 0.9468 0.8994 3614348 ACon1_000304 COc1cc(O)c2C(=O)OC(O)(CO)C(C)c2c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P07 compound treatment 1.281 1.1027 0.8456 1.15 0.92363 0.737 0.325 0.11419 0.1007 0.9718 0.8629 3557880 ACon1_000305 COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P08 compound treatment 2.491 2.3127 1.1826 2.214 1.9876 1.0811 1.68 1.4692 0.9793 1.8723 0.9971 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P09 compound treatment -0.437 -0.61528 -0.5351 0.824 0.59763 0.5111 -0.379 -0.58981 -0.52 -0.3141 -0.3473 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P10 compound treatment 2.101 1.9227 1.1003 2.329 2.1026 1.1061 1.769 1.5582 1.0068 1.8551 0.9991 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P11 mock treatment 0.584 0.40572 0.3529 0.694 0.46763 0.3999 1.005 0.79419 0.6985 0.8379 0.9534 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P12 mock treatment 0.667 0.48872 0.425 0.362 0.13563 0.116 0.319 0.10819 0.0954 0.3674 0.8151 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P13 compound treatment 0.959 0.78072 0.679 1.721 1.4946 0.9525 1.811 1.6002 1.0192 1.5304 0.9864 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P14 compound treatment 3.224 3.0457 1.2996 3.205 2.9786 1.2551 2.901 2.6902 1.255 2.1995 0.9999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P15 compound treatment 2.231 2.0527 1.1297 1.974 1.7476 1.0233 2.033 1.8222 1.0797 1.8664 0.9992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P16 compound treatment -0.188 -0.36628 -0.3186 -0.011 -0.23737 -0.203 -0.451 -0.66181 -0.5835 -0.638 -0.9179 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P17 compound treatment -1.244 -1.4223 -1.237 0.234 0.00763 0.0065 0.818 0.60719 0.5354 -0.4013 -0.2977 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P18 compound treatment 1.309 1.1307 0.857 2.433 2.2066 1.1273 0.312 0.10119 0.0892 1.1972 0.8437 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P19 compound treatment 0.967 0.78872 0.686 0.612 0.38563 0.3298 0.331 0.12019 0.106 0.6476 0.8428 3557267 ACon1_000315 NC(=O)Cc1ccc(O)c(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P20 compound treatment 3.202 3.0237 1.2966 1.578 1.3516 0.9068 1.661 1.4502 0.9732 1.834 0.9873 3557599 ACon1_000316 C[C@H]1CCC(CC=C1CCC(=O)C)C(=C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P21 compound treatment 1.587 1.4087 0.9579 1.266 1.0396 0.7889 0.282 0.071193 0.0628 1.0448 0.8408 3614352 ACon1_000317 COc1ccc(cc1)C(=O)O[C@H]2CC(=CCC3(C)CC[C@@](O)(C(C)C)[C@H]23)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P22 compound treatment 1.269 1.0907 0.8406 1.433 1.2066 0.8555 1.168 0.95719 0.7811 1.4302 0.9992 3557663 ACon1_000318 C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P23 compound treatment 2.73 2.5517 1.2253 2.995 2.7686 1.2248 2.969 2.7582 1.2658 2.1453 0.9999 1113986 ACon1_000319 O=c1cccc2C3CNCC(C3)Cn21 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2290 P24 compound treatment 1.945 1.7667 1.0619 1.574 1.3476 0.9055 1.819 1.6082 1.0216 1.7257 0.9978 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A01 compound treatment 0.616 0.43772 0.3807 2.058 1.8316 1.0445 2.321 2.1102 1.147 1.4851 0.9297 3557665 ACon1_000321 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3ccc(O)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A02 compound treatment 0.697 0.51872 0.4511 0.795 0.56863 0.4863 0.462 0.25119 0.2215 0.6691 0.9568 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A03 compound treatment 1.145 0.96672 0.7862 0.5 0.27363 0.234 0.539 0.32819 0.2894 0.7561 0.8692 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A04 compound treatment 1.5 1.3217 0.9286 1.523 1.2966 0.888 1.642 1.4312 0.967 1.6071 0.9994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A05 compound treatment 0.504 0.32572 0.2833 0.647 0.42063 0.3597 1.066 0.85519 0.7309 0.7932 0.9197 3558051 ACon1_000325 COc1cc2ccc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A06 compound treatment -0.218 -0.39628 -0.3447 -0.368 -0.59437 -0.5083 -0.279 -0.48981 -0.4319 -0.7418 -0.988 3558231 ACon1_000326 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3cc(O)c(OC)c(OC)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A07 compound treatment 0.706 0.52772 0.459 0.73 0.50363 0.4307 0.461 0.25019 0.2206 0.641 0.9611 3558131 ACon1_000327 OCC1OC(Oc2cc(O)cc(/C=C/c3ccccc3)c2)C(O)C(O)C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A08 compound treatment -1.299 -1.4773 -1.2848 -1.365 -1.5914 -1.361 -0.744 -0.95481 -0.8418 -2.0136 -0.9812 3553198 ACon1_000328 CC(=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A09 compound treatment 0.6 0.42172 0.3668 0.881 0.65463 0.5599 0.769 0.55819 0.4921 0.8191 0.986 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A10 compound treatment 1.72 1.5417 0.9995 0.333 0.10663 0.0912 0.085 -0.12581 -0.1109 0.5657 0.5602 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A11 compound treatment -0.245 -0.42328 -0.3681 -0.497 -0.72337 -0.6186 -0.537 -0.74781 -0.6593 -0.9504 -0.9736 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A12 compound treatment 1.72 1.5417 0.9995 0.556 0.32963 0.2819 1.504 1.2932 0.9196 1.2708 0.9161 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A13 mock treatment 0.231 0.052718 0.0458 1.153 0.92663 0.7384 1.059 0.84819 0.7273 0.8727 0.8412 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A14 mock treatment 0.57 0.39172 0.3407 0.652 0.42563 0.364 0.589 0.37819 0.3334 0.5994 0.9993 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A15 compound treatment 2.914 2.7357 1.2549 1.456 1.2296 0.864 2.414 2.2032 1.1665 1.8969 0.9885 3553760 ACon1_000333 CC(O)CCCCC(C(=O)O)C(=C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A16 compound treatment -0.521 -0.69928 -0.6082 -0.243 -0.46937 -0.4014 -0.226 -0.43681 -0.3851 -0.8052 -0.977 3559671 ACon1_000334 CC(CCOC(=O)C)CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A17 compound treatment -0.878 -1.0563 -0.9187 -0.789 -1.0154 -0.8684 -0.402 -0.61281 -0.5403 -1.3437 -0.9774 3559515 ACon1_000335 COC(=O)/C=C(\C)/CCC1(C)C(C)CCC2(C)C1CC(=O)C=C2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A18 compound treatment -0.209 -0.38728 -0.3368 -0.067 -0.29337 -0.2509 -0.158 -0.36881 -0.3252 -0.5271 -0.9923 2082296 ACon1_000336 O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A19 compound treatment 0.98 0.80172 0.6973 0.764 0.53763 0.4598 0.479 0.26819 0.2365 0.8045 0.9269 3553961 ACon1_000337 CC1CC(=O)C2=C(C1)C(Cl)C(O)C3(O)C(O)c4c(O)cccc4C(=O)C23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A20 compound treatment -0.248 -0.42628 -0.3707 0.125 -0.10137 -0.0867 -0.455 -0.66581 -0.587 -0.603 -0.8618 3557551 ACon1_000338 COc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c3C(=O)CC(Oc13)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A21 compound treatment -0.149 -0.32728 -0.2846 -0.271 -0.49737 -0.4254 -0.259 -0.46981 -0.4142 -0.6491 -0.9858 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A22 compound treatment 2.432 2.2537 1.1712 1.993 1.7666 1.0282 2.513 2.3022 1.1863 1.9548 0.998 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A23 compound treatment -0.558 -0.73628 -0.6404 -0.761 -0.98737 -0.8444 -0.612 -0.82281 -0.7255 -1.2761 -0.9936 3557890 ACon1_000341 COc1cc(cc(OC)c1OC)C(=O)OC2OC(CO)C(O)C(O)C2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 A24 compound treatment 0.53 0.35172 0.3059 0.113 -0.11337 -0.097 0.438 0.22719 0.2003 0.2363 0.6246 3558223 ACon1_000342 COc1cc(O)cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B01 compound treatment 1.441 1.2627 0.9076 1.773 1.5466 0.968 1.475 1.2642 0.9091 1.6077 0.9995 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B02 compound treatment 0.292 0.11372 0.0989 1.472 1.2456 0.8698 1.242 1.0312 0.8149 1.0298 0.861 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B03 compound treatment 1.16 0.98172 0.7931 1.545 1.3186 0.8956 1.33 1.1192 0.8525 1.4672 0.9988 3557417 ACon1_000345 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C[C@]12C)C(C)(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B04 compound treatment -0.477 -0.65528 -0.5699 -0.606 -0.83237 -0.7119 -0.099 -0.30981 -0.2732 -0.8977 -0.9431 3559419 ACon1_000346 COC(=O)/C=C/c1ccc(OC)c(/C=C/C(C)(C)O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B05 compound treatment 2.437 2.2587 1.1722 2.884 2.6576 1.2076 1.071 0.86019 0.7335 1.7974 0.9791 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B06 compound treatment 1.667 1.4887 0.9834 1.759 1.5326 0.9639 1.747 1.5362 1.0002 1.7017 0.9999 3555950 ACon1_000348 Oc1cccc(C(=O)NCC[C@@H](CNC(=O)c2cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B07 compound treatment 1.478 1.2997 0.9208 1.993 1.7666 1.0282 1.653 1.4422 0.9706 1.6857 0.999 3555286 ACon1_000349 COc1ccc2[C@H](C)[C@H]3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B08 compound treatment 0.146 -0.032282 -0.0281 0.324 0.09763 0.0835 0.658 0.44719 0.3943 0.2596 0.6427 715 ACon1_000350 COc1c2ccoc2c(OC)c3oc(C)cc(=O)c13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B09 compound treatment 0.305 0.12672 0.1102 0.513 0.28663 0.2451 0.007 -0.20381 -0.1797 0.1014 0.3137 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B10 compound treatment 0.39 0.21172 0.1841 0.95 0.72363 0.6189 0.388 0.17719 0.1562 0.5538 0.8337 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B11 compound treatment 1.894 1.7157 1.0485 1.864 1.6376 0.9939 0.952 0.74119 0.6535 1.5565 0.9816 1352 ACon1_000353 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B12 compound treatment 1.325 1.1467 0.8634 1.787 1.5606 0.9721 1.565 1.3542 0.9412 1.6031 0.9988 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B13 mock treatment 0.131 -0.047282 -0.0411 0.129 -0.09737 -0.0833 -0.029 -0.23981 -0.2114 -0.1939 -0.8396 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B14 mock treatment 0.724 0.54572 0.4746 1.221 0.99463 0.7694 1.054 0.84319 0.7247 1.1366 0.981 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B15 compound treatment 2.632 2.4537 1.2084 2.155 1.9286 1.0676 2.395 2.1842 1.1626 1.9853 0.9987 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B16 compound treatment 1.218 1.0397 0.8189 0.835 0.60863 0.5205 0.966 0.75519 0.6658 1.1577 0.9838 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B17 compound treatment 2.699 2.5207 1.22 0.088 -0.13837 -0.1183 2.204 1.9932 1.121 1.2832 0.7726 3559769 ACon1_000357 COc1cc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B18 compound treatment 0.91 0.73172 0.6364 1.254 1.0276 0.7837 1.274 1.0632 0.8289 1.2985 0.994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B19 compound treatment 0.906 0.72772 0.6329 0.974 0.74763 0.6394 0.597 0.38619 0.3405 0.9311 0.968 3559817 ACon1_000359 COc1c(CC=C(C)C)cc(cc1CC=C(C)C)C2CC(=O)c3c(O)cc(O)cc3O2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B20 compound treatment 0.446 0.26772 0.2328 0.232 0.00563 0.0048 -0.16 -0.37081 -0.3269 -0.0515 -0.1284 3554713 ACon1_000360 COC(=O)c1cc(OC)cc(OC)c1C(=O)c2coc(/C=C/C)c(OC)c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B21 compound treatment 0.486 0.30772 0.2676 0.327 0.10063 0.0861 0.214 0.003193 0.0028 0.2058 0.7321 3553590 ACon1_000361 CC(C)C1CCC2(C)CCC(O)C(C)(O)C2C1OC(=O)/C=C/c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B22 compound treatment 0.66 0.48172 0.419 0.422 0.19563 0.1673 0.333 0.12219 0.1077 0.4007 0.8639 3558127 ACon1_000362 OCC1OC(OC2OC=CC3(O)C(OC(=O)c4ccc(O)cc4)C=C(CO)C23)C(O)C(O)C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B23 compound treatment 2.072 1.8937 1.0934 2.991 2.7646 1.2242 1.817 1.6062 1.021 1.9275 0.9972 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 B24 compound treatment 2.864 2.6857 1.2471 3.08 2.8536 1.2374 1.907 1.6962 1.0464 2.0386 0.9969 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C01 compound treatment 0.006 -0.17228 -0.1498 -0.292 -0.51837 -0.4433 -0.214 -0.42481 -0.3745 -0.5587 -0.9321 3557813 ACon1_000365 OC1COC(Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c4ccc(O)c(O)c4)C(O)C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C02 compound treatment 0.183 0.0047175 0.0041 -0.008 -0.23437 -0.2004 0.312 0.10119 0.0892 -0.0618 -0.2818 3558044 ACon1_000366 OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C03 compound treatment 2.028 1.8497 1.0828 2.107 1.8806 1.0564 2.157 1.9462 1.11 1.8759 0.9998 3557757 ACon1_000367 COc1cc(O)cc2occ(c3ccc(O)cc3)c(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C04 compound treatment 0.419 0.24072 0.2094 1.456 1.2296 0.864 1.181 0.97019 0.7872 1.0742 0.9046 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C05 compound treatment -0.277 -0.45528 -0.396 -0.667 -0.89337 -0.764 -0.839 -1.0498 -0.9256 -1.2041 -0.9528 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C06 compound treatment -0.097 -0.27528 -0.2394 2.667 2.4406 1.1712 0.898 0.68719 0.6059 0.8878 0.6624 3554832 ACon1_000370 COc1cc(c(OC)cc1O)c2coc3cc(O)cc(O)c3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C07 compound treatment 0.055 -0.12328 -0.1072 0.006 -0.22037 -0.1885 -0.149 -0.35981 -0.3172 -0.3539 -0.9209 3558135 ACon1_000371 COc1cc2OC(CC(=O)c2c(OC)c1C)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C08 compound treatment 0.485 0.30672 0.2668 0.739 0.51263 0.4384 0.641 0.43019 0.3793 0.6261 0.9811 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C09 compound treatment -0.455 -0.63328 -0.5508 -0.865 -1.0914 -0.9334 -0.54 -0.75081 -0.662 -1.2391 -0.9757 703 ACon1_000373 OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C10 compound treatment 0.687 0.50872 0.4424 0.338 0.11163 0.0955 0.622 0.41119 0.3625 0.5199 0.8965 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C11 mock treatment -1.0 -1.1783 -1.0248 -0.532 -0.75837 -0.6486 -0.894 -1.1048 -0.9741 -1.5285 -0.9826 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C12 mock treatment -1.443 -1.6213 -1.41 -1.153 -1.3794 -1.1797 -1.81 -2.0208 -1.7817 -2.5238 -0.9858 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C13 compound treatment 1.229 1.0507 0.8237 0.904 0.67763 0.5795 1.021 0.81019 0.7072 1.2184 0.9901 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C14 compound treatment 1.098 0.91972 0.764 0.98 0.75363 0.6445 0.893 0.68219 0.6015 1.1605 0.9948 3557399 ACon1_000376 OC1C=CC(O)C23OC13C(O)C=CC42Oc5cccc6cccc(O4)c56 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C15 mock treatment 0.321 0.14272 0.1241 1.238 1.0116 0.7768 1.164 0.95319 0.7793 0.9701 0.8761 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C16 mock treatment -0.312 -0.49028 -0.4264 0.328 0.10163 0.0869 0.456 0.24519 0.2162 -0.0712 -0.1465 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C17 compound treatment 1.236 1.0577 0.8267 1.194 0.96763 0.7573 1.573 1.3622 0.9439 1.4595 0.9958 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C18 compound treatment -0.004 -0.18228 -0.1585 0.904 0.67763 0.5795 0.622 0.41119 0.3625 0.4524 0.6447 3557463 ACon1_000378 COc1cc(oc(=O)c1)C2C3(O)CC4OC(=O)C3(O)C(C(=O)c5ccccc5)C2(O)C4O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C19 compound treatment 0.684 0.50572 0.4398 0.718 0.49163 0.4205 0.531 0.32019 0.2823 0.6597 0.9835 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C20 compound treatment 0.624 0.44572 0.3876 1.016 0.78963 0.6702 0.862 0.65119 0.5741 0.9422 0.9775 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C21 compound treatment 0.568 0.38972 0.3389 0.255 0.02863 0.0245 0.123 -0.087807 -0.0774 0.1651 0.4738 3557766 ACon1_000381 CC1=C2C/C=C(\C)/C(C/C=C(\C)/CC2OC1=O)OC3OC(CO)C(O)C(O)C3O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C22 compound treatment -0.042 -0.22028 -0.1916 0.555 0.32863 0.2811 0.694 0.48319 0.426 0.2976 0.5459 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C23 compound treatment -0.054 -0.23228 -0.202 1.266 1.0396 0.7889 0.676 0.46519 0.4102 0.5756 0.6313 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 C24 compound treatment 0.101 -0.077282 -0.0672 0.174 -0.05237 -0.0448 -0.217 -0.42781 -0.3772 -0.2824 -0.7322 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D01 compound treatment 0.789 0.61072 0.5311 1.604 1.3776 0.9155 1.699 1.4882 0.9853 1.4041 0.971 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D02 compound treatment 0.957 0.77872 0.6773 0.807 0.58063 0.4966 1.077 0.86619 0.7365 1.1029 0.9874 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D03 compound treatment 0.577 0.39872 0.3468 1.045 0.81863 0.6853 0.713 0.50219 0.4428 0.8515 0.9605 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D04 compound treatment 2.411 2.2327 1.1671 -0.351 -0.57737 -0.4938 2.01 1.7992 1.0738 1.0087 0.6073 3559732 ACon1_000388 CC1=C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]3[C@H]1CC[C@@]3(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D05 compound treatment 2.783 2.6047 1.2341 2.121 1.8946 1.0597 2.418 2.2072 1.1674 1.9983 0.9981 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D06 compound treatment 0.645 0.46672 0.4059 0.947 0.72063 0.6163 1.079 0.86819 0.7375 1.016 0.9738 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D07 compound treatment 1.144 0.96572 0.7857 2.752 2.5256 1.1859 1.598 1.3872 0.9524 1.6882 0.9861 3557737 ACon1_000391 CCCCCC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D08 compound treatment -0.493 -0.67128 -0.5838 0.16 -0.06637 -0.0568 -0.02 -0.23081 -0.2035 -0.4873 -0.7849 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D09 compound treatment -0.394 -0.57228 -0.4977 -0.36 -0.58637 -0.5015 -0.69 -0.90081 -0.7942 -1.0354 -0.9741 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D10 compound treatment 0.0 -0.17828 -0.1551 0.133 -0.09337 -0.0799 -0.193 -0.40381 -0.356 -0.3412 -0.8606 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D11 mock treatment 0.313 0.13472 0.1172 0.111 -0.11537 -0.0987 -0.029 -0.23981 -0.2114 -0.1114 -0.4266 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D12 mock treatment -0.342 -0.52028 -0.4525 -0.102 -0.32837 -0.2808 -0.068 -0.27881 -0.2458 -0.5653 -0.9638 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D13 compound treatment 1.296 1.1177 0.8517 1.593 1.3666 0.9118 1.579 1.3682 0.946 1.5643 0.9991 3557863 ACon1_000395 CCC(C)C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D14 compound treatment 0.926 0.74772 0.6503 1.196 0.96963 0.7582 0.915 0.70419 0.6209 1.1716 0.9962 3558515 ACon1_000396 C[C@H]1Oc2c(C(CC(=O)O)c3ccccc3)c4OC(C)(C)C=Cc4c(O)c2C(=O)[C@H]1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D15 mock treatment 0.302 0.12372 0.1076 0.389 0.16263 0.1391 0.344 0.13319 0.1174 0.2102 0.9942 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D16 mock treatment -0.482 -0.66028 -0.5743 -0.573 -0.79937 -0.6836 -0.207 -0.41781 -0.3684 -0.9389 -0.9721 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D17 compound treatment 1.925 1.7467 1.0567 1.777 1.5506 0.9692 0.784 0.57319 0.5054 1.4614 0.9613 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D18 compound treatment -0.158 -0.33628 -0.2925 0.167 -0.05937 -0.0508 0.238 0.027193 0.024 -0.1843 -0.6189 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D19 compound treatment 0.362 0.18372 0.1598 0.967 0.74063 0.6334 0.154 -0.056807 -0.0501 0.429 0.6548 3559700 ACon1_000399 CO[C@@H]1C[C@@]2(CC=C)[C@H](C)[C@H](OC2=C(OC)C1=O)c3ccc4OCOc4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D20 compound treatment 0.719 0.54072 0.4703 0.915 0.68863 0.5889 0.926 0.71519 0.6306 0.9756 0.9928 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D21 compound treatment -1.333 -1.5113 -1.3144 -1.198 -1.4244 -1.2182 -1.418 -1.6288 -1.4361 -2.2913 -0.9977 3559727 ACon1_000401 COC(=O)CC(C)CC[C@H]1C(=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D22 compound treatment 0.156 -0.022282 -0.0194 -0.204 -0.43037 -0.3681 0.208 -0.002807 -0.0025 -0.2251 -0.6108 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D23 compound treatment -1.407 -1.5853 -1.3787 -1.729 -1.9554 -1.6723 -1.362 -1.5728 -1.3867 -2.5621 -0.9958 3553349 ACon1_000403 CC(=O)O[C@H]1CC(=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@@]2(C)C1)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 D24 compound treatment 0.346 0.16772 0.1459 0.2 -0.02637 -0.0226 0.729 0.51819 0.4569 0.335 0.6977 3554883 ACon1_000404 COc1cc(ccc1O)c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E01 mock treatment 1.218 1.0397 0.8189 1.593 1.3666 0.9118 1.483 1.2722 0.912 1.5258 0.9988 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E02 mock treatment 0.398 0.21972 0.1911 0.83 0.60363 0.5162 0.69 0.47919 0.4225 0.6523 0.94 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E03 compound treatment 1.459 1.2807 0.9141 0.949 0.72263 0.618 1.559 1.3482 0.9391 1.4267 0.9847 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E04 compound treatment 1.861 1.6827 1.0396 2.545 2.3186 1.149 2.361 2.1502 1.1555 1.9307 0.9989 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E05 compound treatment 0.5 0.32172 0.2798 0.375 0.14863 0.1271 0.472 0.26119 0.2303 0.3679 0.958 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E06 compound treatment -0.093 -0.27128 -0.2359 -0.088 -0.31437 -0.2689 -0.007 -0.21781 -0.192 -0.4023 -0.9909 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E07 compound treatment 0.294 0.11572 0.1006 0.186 -0.04037 -0.0345 0.196 -0.014807 -0.0131 0.0306 0.2858 1524104 ACon1_000409 Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E08 compound treatment 1.3 1.1217 0.8534 1.653 1.4266 0.9313 1.153 0.94219 0.774 1.4773 0.9972 2060441 ACon1_000410 OC(=O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E09 mock treatment -0.891 -1.0693 -0.93 -0.754 -0.98037 -0.8384 -0.869 -1.0798 -0.952 -1.5707 -0.9985 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E10 mock treatment 0.802 0.62372 0.5425 0.594 0.36763 0.3144 0.584 0.37319 0.329 0.6847 0.967 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E11 compound treatment -1.376 -1.5543 -1.3518 -1.107 -1.3334 -1.1403 -1.331 -1.5418 -1.3594 -2.2237 -0.9969 3614358 ACon1_000411 C[C@H]1CCC[C@@H](O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E12 compound treatment 1.977 1.7987 1.0701 0.612 0.38563 0.3298 1.102 0.89119 0.7491 1.2407 0.9209 3553963 ACon1_000412 CC1CC(=O)C2=C(C1)C3OC3C4(O)C(O)c5c(O)cccc5C(=O)C24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E13 compound treatment 0.445 0.26672 0.232 1.298 1.0716 0.8023 1.744 1.5332 0.9992 1.1741 0.9015 2565 ACon1_000413 COC1=CC(=O)OC1(O)C(=C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E14 compound treatment 0.162 -0.016282 -0.0142 0.722 0.49563 0.4239 0.933 0.72219 0.6367 0.6042 0.7897 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E15 compound treatment 1.391 1.2127 0.889 1.605 1.3786 0.9158 1.85 1.6392 1.0305 1.6369 0.9979 3614360 ACon1_000415 COC1CC(=O)C2(C3C(CC(C)C)NC2=O)C(C=C(C)C3C)/C=C(\C)/CCC(O)C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E16 compound treatment 1.859 1.6807 1.0391 1.83 1.6036 0.9844 1.505 1.2942 0.92 1.6994 0.9988 3559688 ACon1_000416 COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E17 mock treatment 0.75 0.57172 0.4972 0.685 0.45863 0.3922 0.836 0.62519 0.5512 0.8318 0.9907 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E18 mock treatment 0.575 0.39672 0.345 0.441 0.21463 0.1836 0.277 0.066193 0.0584 0.3389 0.8576 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E19 compound treatment 0.239 0.060718 0.0528 0.197 -0.02937 -0.0251 0.24 0.029193 0.0257 0.0308 0.4828 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E20 compound treatment -0.519 -0.69728 -0.6064 -0.753 -0.97937 -0.8376 -0.627 -0.83781 -0.7387 -1.2602 -0.9916 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E21 compound treatment 0.414 0.23572 0.205 0.657 0.43063 0.3683 0.309 0.098193 0.0866 0.381 0.8854 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E22 compound treatment 0.651 0.47272 0.4111 1.547 1.3206 0.8963 1.382 1.1712 0.8735 1.2592 0.9558 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E23 compound treatment -0.588 -0.76628 -0.6664 -0.662 -0.88837 -0.7598 -0.615 -0.82581 -0.7281 -1.2438 -0.9985 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 E24 compound treatment 2.0 1.8217 1.0759 1.345 1.1186 0.8215 1.333 1.1222 0.8538 1.5884 0.9925 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F01 mock treatment 0.901 0.72272 0.6286 0.968 0.74163 0.6343 0.8 0.58919 0.5195 1.029 0.9961 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F02 mock treatment 1.512 1.3337 0.9327 1.412 1.1856 0.8476 1.333 1.1222 0.8538 1.5208 0.999 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F03 compound treatment 2.253 2.0747 1.1345 1.748 1.5216 0.9606 1.711 1.5002 0.9891 1.7806 0.9973 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F04 compound treatment 0.433 0.25472 0.2215 0.102 -0.12437 -0.1064 0.606 0.39519 0.3484 0.2677 0.6278 3559407 ACon1_000424 CC1=C2CC([C@@H](O)CC2(C)CCC1)C(=C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F05 compound treatment 2.306 2.1277 1.1457 0.064 -0.16237 -0.1389 0.099 -0.11181 -0.0986 0.5244 0.4527 3559280 ACon1_000425 COc1cc(cc(OC)c1O)c2cc(=O)c3c(O)c(OC)c(OC)cc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F06 compound treatment 0.235 0.056718 0.0493 0.899 0.67263 0.5752 0.671 0.46019 0.4057 0.5949 0.843 3555180 ACon1_000426 COc1ccc(CCc2cc(OC)cc(=O)o2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F07 compound treatment 1.292 1.1137 0.8501 1.139 0.91263 0.7318 1.564 1.3532 0.9408 1.4565 0.9949 3559863 ACon1_000427 CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC4=NCCc5cc(OC)c(OC)cc45 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F08 compound treatment -1.034 -1.2123 -1.0543 -0.958 -1.1844 -1.0129 -0.524 -0.73481 -0.6479 -1.5676 -0.9802 3553794 ACon1_000428 CC[C@H](C)/C=C(\C)/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F09 mock treatment 0.339 0.16072 0.1398 0.483 0.25663 0.2195 0.132 -0.078807 -0.0695 0.1673 0.6212 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F10 mock treatment 0.516 0.33772 0.2937 0.384 0.15763 0.1348 0.508 0.29719 0.262 0.3987 0.9583 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F11 compound treatment 1.375 1.1967 0.8829 2.227 2.0006 1.084 1.237 1.0262 0.8127 1.6048 0.9924 3554484 ACon1_000429 CN1C(=O)c2ccccc2NC(=O)[C@@]31O[C@@H]3c4cccc(O)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F12 compound treatment 1.436 1.2577 0.9057 1.405 1.1786 0.8449 1.392 1.1812 0.8775 1.5174 0.9996 3557861 ACon1_000430 CC(=CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F13 compound treatment 1.112 0.93372 0.7707 1.534 1.3076 0.8918 1.4 1.1892 0.8806 1.4683 0.9979 2060491 ACon1_000431 CC(C)CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F14 compound treatment 2.129 1.9507 1.1068 2.271 2.0446 1.0937 2.969 2.7582 1.2658 2.0012 0.9977 3552813 ACon1_000432 C[C@@H]1Oc2c(C(CC(=O)O)c3ccccc3)c4OC(C)(C)C=Cc4c(O)c2C(=O)[C@H]1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F15 compound treatment 1.313 1.1347 0.8586 1.808 1.5816 0.9782 1.894 1.6832 1.0428 1.6625 0.9969 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F16 compound treatment 0.974 0.79572 0.692 0.894 0.66763 0.571 1.283 1.0722 0.8328 1.21 0.9885 3557942 ACon1_000434 CC1CCC2(C)C(CC(=O)C=C2C)C1(C)CC/C(=C\C(=O)O)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F17 mock treatment 0.706 0.52772 0.459 0.732 0.50563 0.4324 -0.438 -0.64881 -0.572 0.1844 0.2166 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F18 mock treatment 0.121 -0.057282 -0.0498 0.378 0.15163 0.1297 0.264 0.053193 0.0469 0.0732 0.4991 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F19 compound treatment 0.885 0.70672 0.6146 0.522 0.29563 0.2528 0.636 0.42519 0.3749 0.7173 0.94 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F20 compound treatment 0.137 -0.041282 -0.0359 0.074 -0.15237 -0.1303 -0.475 -0.68581 -0.6047 -0.4451 -0.7183 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F21 compound treatment 0.606 0.42772 0.372 0.555 0.32863 0.2811 0.191 -0.019807 -0.0175 0.367 0.7865 3559533 ACon1_000437 C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC3=C(C)C(=O)C[C@@H]13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F22 compound treatment 0.651 0.47272 0.4111 1.119 0.89263 0.7222 1.071 0.86019 0.7335 1.0778 0.9724 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F23 compound treatment -0.426 -0.60428 -0.5256 -0.036 -0.26237 -0.2244 0.388 0.17719 0.1562 -0.3428 -0.5786 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 F24 compound treatment -0.68 -0.85828 -0.7465 -0.72 -0.94637 -0.8094 -0.845 -1.0558 -0.9309 -1.4357 -0.9958 1003829 ACon1_000440 CCCCCCC(O)CC=CCCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G01 compound treatment 1.733 1.5547 1.0033 1.429 1.2026 0.854 1.284 1.0732 0.8332 1.5534 0.9964 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G02 compound treatment 1.093 0.91472 0.7616 1.876 1.6496 0.9973 1.368 1.1572 0.868 1.5166 0.994 1119359 ACon1_000442 COc1cc2ccc(=O)oc2c(O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G03 mock treatment 1.379 1.2007 0.8845 0.788 0.56163 0.4803 1.126 0.91519 0.761 1.2273 0.9727 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G04 mock treatment -0.155 -0.33328 -0.2899 0.28 0.05363 0.0459 0.291 0.080193 0.0707 -0.1 -0.3314 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G05 compound treatment 0.025 -0.15328 -0.1333 0.262 0.03563 0.0305 0.253 0.042193 0.0372 -0.0379 -0.2674 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G06 compound treatment 0.603 0.42472 0.3694 2.587 2.3606 1.1568 2.21 1.9992 1.1224 1.5291 0.9247 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G07 compound treatment 2.128 1.9497 1.1066 3.374 3.1476 1.2777 2.369 2.1582 1.1572 2.0447 0.9982 3558163 ACon1_000445 CC1(C)O[C@@]2(C)CC[C@@H]1CC2OC3OC(CO)C(O)C(O)C3O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G08 compound treatment 0.036 -0.14228 -0.1237 -0.593 -0.81937 -0.7007 -0.021 -0.23181 -0.2044 -0.594 -0.8023 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G09 compound treatment 0.703 0.52472 0.4564 0.361 0.13463 0.1151 0.791 0.58019 0.5115 0.6253 0.8995 1658516 ACon1_000447 CC(C)(O)C(O)COc1c2ccoc2cc3oc(=O)ccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G10 compound treatment 1.613 1.4347 0.9664 0.94 0.71363 0.6103 1.491 1.2802 0.9149 1.4385 0.9826 3614362 ACon1_000448 CC(=CCC/C(=C/CCC1(C)Oc2c3CN(C(CCC(=O)O)C(=O)O)C(=O)c3cc(O)c2CC1O)/C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G11 compound treatment -0.229 -0.40728 -0.3542 -0.649 -0.87537 -0.7486 -0.441 -0.65181 -0.5747 -0.9685 -0.9608 3553707 ACon1_000449 CC(CCC1C(C)(O)C(=O)C=C2C(C)(C)CCCC12C)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G12 compound treatment -0.375 -0.55328 -0.4812 -0.091 -0.31737 -0.2714 -0.222 -0.43281 -0.3816 -0.6548 -0.9753 3554773 ACon1_000450 COc1c(O)ccc2oc3c(OC)c4OC5(C)CCCC(O5)c4c(O)c3c(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G13 compound treatment -0.252 -0.43028 -0.3742 -0.287 -0.51337 -0.439 -0.244 -0.45481 -0.401 -0.7011 -0.9978 3553974 ACon1_000451 CC1CC(=O)OC(C)C(O)/C=C/C(=O)OC(C)C(O)/C=C/C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G14 compound treatment 0.051 -0.12728 -0.1107 0.4 0.17363 0.1485 0.424 0.21319 0.188 0.1303 0.4939 3555129 ACon1_000452 COc1ccc(cc1)C2(O)C(O)C(=O)Nc3ccccc32 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G15 compound treatment 1.575 1.3967 0.954 1.355 1.1286 0.8255 1.631 1.4202 0.9634 1.5836 0.9976 3557302 ACon1_000453 CC(=O)NCCc1ccc(O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G16 compound treatment 0.152 -0.026282 -0.0229 0.269 0.04263 0.0365 0.154 -0.056807 -0.0501 -0.0211 -0.319 3559689 ACon1_000454 CO[C@H]1C[C@@H]2N3CC(O)[C@@]2(C=C1)c4cc5OCOc5cc4C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G17 compound treatment 0.312 0.13372 0.1163 0.667 0.44063 0.3768 0.551 0.34019 0.2999 0.4579 0.9241 3557386 ACon1_000455 CC1CCCC2OC2C(=O)c3c(O)cc(O)cc3CC(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G18 compound treatment 0.168 -0.010282 -0.0089 2.709 2.4826 1.1785 3.282 3.0712 1.3114 1.4324 0.8124 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G19 mock treatment 0.315 0.13672 0.1189 0.428 0.20163 0.1724 0.12 -0.090807 -0.0801 0.122 0.544 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G20 mock treatment -0.439 -0.61728 -0.5369 -0.331 -0.55737 -0.4767 -0.13 -0.34081 -0.3005 -0.7586 -0.9748 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G21 compound treatment 0.517 0.33872 0.2946 -0.302 -0.52837 -0.4519 -0.169 -0.37981 -0.3349 -0.2841 -0.4475 3554304 ACon1_000457 CCCCCCCCCCC1C(=O)OC(C(=O)O)C1(O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G22 compound treatment 1.638 1.4597 0.9743 0.838 0.61163 0.5231 0.623 0.41219 0.3634 1.0743 0.9229 1059159 ACon1_000458 COC(=O)C1=COC(C)C2CN3CCC4(C3CC21)C(=O)Nc5ccccc54 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G23 compound treatment 0.01 -0.16828 -0.1464 -0.032 -0.25837 -0.221 -0.276 -0.48681 -0.4292 -0.4599 -0.9116 3557966 ACon1_000459 CC(=CCc1c(O)ccc2c(=O)c(coc12)c3ccc(O)cc3)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 G24 compound treatment -0.021 -0.19928 -0.1733 0.08 -0.14637 -0.1252 -0.142 -0.35281 -0.3111 -0.3519 -0.9324 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H01 compound treatment 0.496 0.31772 0.2763 1.038 0.81163 0.6817 1.141 0.93019 0.7683 0.9967 0.9371 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H02 compound treatment 2.219 2.0407 1.1271 1.975 1.7486 1.0236 2.218 2.0072 1.1242 1.8908 0.999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H03 mock treatment 1.202 1.0237 0.8119 1.184 0.95763 0.7527 0.974 0.76319 0.6729 1.2918 0.9971 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H04 mock treatment -0.391 -0.56928 -0.4951 -0.794 -1.0204 -0.8726 -0.513 -0.72381 -0.6382 -1.1581 -0.974 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H05 compound treatment 1.863 1.6847 1.0402 0.325 0.09863 0.0844 1.135 0.92419 0.7654 1.0911 0.8431 3557937 ACon1_000463 COc1ccc(cc1)c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H06 compound treatment -0.339 -0.51728 -0.4499 0.206 -0.02037 -0.0174 0.0 -0.21081 -0.1859 -0.3771 -0.7742 3559369 ACon1_000464 CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC43C)C12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H07 compound treatment 0.951 0.77272 0.672 1.597 1.3706 0.9131 1.487 1.2762 0.9135 1.4426 0.9908 3059949 ACon1_000465 CC(=O)NCCc1c[nH]c2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H08 compound treatment 1.27 1.0917 0.841 0.922 0.69563 0.5949 1.117 0.90619 0.7566 1.2659 0.9904 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H09 compound treatment 0.205 0.026718 0.0232 0.226 -3.6997E-4 -3.0E-4 -0.174 -0.38481 -0.3393 -0.1826 -0.5371 3553991 ACon1_000467 Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H10 compound treatment 0.76 0.58172 0.5059 0.878 0.65163 0.5573 0.589 0.37819 0.3334 0.8064 0.9795 3557512 ACon1_000468 COc1cc(cc(OC)c1O)C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H11 compound treatment 0.127 -0.051282 -0.0446 0.363 0.13663 0.1168 0.137 -0.073807 -0.0651 0.0041 0.0294 3557927 ACon1_000469 CCC/C=C/1\OC(=O)C2=C1CCC(O)C2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H12 compound treatment 1.083 0.90472 0.7567 0.482 0.25563 0.2186 1.27 1.0592 0.8272 1.0407 0.9111 3558562 ACon1_000470 COc1cc2ccc(=O)oc2cc1OCC=C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H13 compound treatment 0.66 0.48172 0.419 1.631 1.4046 0.9243 1.688 1.4772 0.9818 1.3424 0.9507 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H14 compound treatment 1.054 0.87572 0.7424 1.298 1.0716 0.8023 0.927 0.71619 0.6315 1.2564 0.9953 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H15 compound treatment 1.875 1.6967 1.0434 2.513 2.2866 1.1429 1.609 1.3982 0.9561 1.8143 0.9974 3555928 ACon1_000473 Oc1cc2O/C(=C\c3cc(O)c(O)c(O)c3)/C(=O)c2c(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H16 compound treatment 0.23 0.051718 0.045 -0.743 -0.96937 -0.829 -0.462 -0.67281 -0.5932 -0.7952 -0.7793 3554273 ACon1_000474 CCCCCC[C@H](O)[C@@H]1C[C@@H](O)C2=C(O1)[C@@H](O)CCC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H17 compound treatment 1.135 0.95672 0.7816 1.116 0.88963 0.7208 1.21 0.99919 0.8006 1.3296 0.999 3554214 ACon1_000475 CCCC#CC#CCCCCCCCCCCC(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H18 compound treatment 0.554 0.37572 0.3268 0.542 0.31563 0.2699 0.505 0.29419 0.2594 0.4943 0.9947 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H19 mock treatment -0.079 -0.25728 -0.2238 0.349 0.12263 0.1049 -0.393 -0.60381 -0.5324 -0.376 -0.6406 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H20 mock treatment 0.112 -0.066282 -0.0576 -0.007 -0.23337 -0.1996 -0.062 -0.27281 -0.2405 -0.2874 -0.9042 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H21 compound treatment -2.536 -2.7143 -2.3606 -2.36 -2.5864 -2.2119 -2.433 -2.6438 -2.331 -3.9858 -0.9996 3559440 ACon1_000477 COc1c(OC)c2c(C)cccc2oc1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H22 compound treatment 0.882 0.70372 0.612 0.871 0.64463 0.5513 0.742 0.53119 0.4683 0.942 0.9942 3553645 ACon1_000478 CC(C)CC1NC(=O)C23C1C(C)C(=CC3/C=C(\C)/CCC(O)C(O)/C=C/C2=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H23 compound treatment 0.275 0.096718 0.0841 0.422 0.19563 0.1673 0.605 0.39419 0.3476 0.3458 0.876 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 H24 compound treatment 0.268 0.089718 0.078 0.1 -0.12637 -0.1081 0.385 0.17419 0.1536 0.0713 0.3507 3558419 ACon1_000480 CC(=O)O[C@H]1C(=C)C2C[C@]31CCC4[C@@](C)(CCC[C@@]4(C)C3CC2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I01 compound treatment 2.162 1.9837 1.1144 2.859 2.6326 1.2036 2.284 2.0732 1.139 1.9958 0.9995 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I02 compound treatment 1.821 1.6427 1.0286 1.869 1.6426 0.9953 1.955 1.7442 1.0594 1.7802 0.9997 3558086 ACon1_000482 CC1(C)OC2(C)CCC1CC2OC3OC(COC(=O)c4cc(O)c(O)c(O)c4)C(O)C(O)C3O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I03 compound treatment 1.903 1.7247 1.0509 2.673 2.4466 1.1722 1.746 1.5352 0.9999 1.8608 0.9977 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I04 compound treatment 0.342 0.16372 0.1424 0.479 0.25263 0.2161 0.217 0.006193 0.0055 0.2101 0.8118 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I05 mock treatment 0.258 0.079718 0.0693 0.068 -0.15837 -0.1354 0.383 0.17219 0.1518 0.0495 0.2302 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I06 mock treatment 0.352 0.17372 0.1511 0.412 0.18563 0.1588 0.414 0.20319 0.1792 0.2823 0.9974 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I07 compound treatment -0.327 -0.50528 -0.4395 0.101 -0.12537 -0.1072 0.059 -0.15181 -0.1338 -0.3929 -0.8329 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I08 compound treatment 0.192 0.013718 0.0119 0.26 0.03363 0.0288 -0.128 -0.33881 -0.2987 -0.149 -0.496 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I09 compound treatment 0.44 0.26172 0.2276 0.067 -0.15937 -0.1363 0.203 -0.007807 -0.0069 0.0488 0.1837 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I10 compound treatment 1.147 0.96872 0.7871 1.356 1.1296 0.8259 0.829 0.61819 0.545 1.2459 0.9854 3552799 ACon1_000488 C[C@@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@H](O)[C@H](O)[C@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I11 compound treatment -0.468 -0.64628 -0.5621 -0.297 -0.52337 -0.4476 -0.552 -0.76281 -0.6726 -0.9712 -0.9869 3553147 ACon1_000489 C[C@H]1CCC[C@H]2C[C@@]3(O)OC(=O)C(=C3C[C@]12C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I12 compound treatment 0.781 0.60272 0.5242 0.385 0.15863 0.1357 0.598 0.38719 0.3414 0.5781 0.9031 3554781 ACon1_000490 COc1c2C(=O)OCc2c(C)c3OC4(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C4Cc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I13 compound treatment 2.867 2.6887 1.2476 2.31 2.0836 1.102 2.908 2.6972 1.2561 2.0818 0.9983 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I14 compound treatment 0.02 -0.15828 -0.1377 -0.144 -0.37037 -0.3167 -0.096 -0.30681 -0.2705 -0.4185 -0.954 3614364 ACon1_000492 CC1OC(=O)C23C(=C)C4(C)OC(=O)C31OC4C5=C(CO)C6(CCC52C)C(O)CC(=O)OC6(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I15 compound treatment 2.393 2.2147 1.1635 1.303 1.0766 0.8044 2.239 2.0282 1.1289 1.788 0.9879 3553199 ACon1_000493 CC(=CCc1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)O)c1O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I16 compound treatment 0.986 0.80772 0.7025 2.356 2.1296 1.1117 1.647 1.4362 0.9687 1.6067 0.9837 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I17 compound treatment 0.048 -0.13028 -0.1133 0.079 -0.14737 -0.126 0.048 -0.16281 -0.1435 -0.2211 -0.9953 3559677 ACon1_000495 C/C(=C\C(=O)O)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I18 compound treatment 1.024 0.84572 0.7272 1.008 0.78163 0.6659 1.065 0.85419 0.7304 1.226 0.9991 804 ACon1_000496 COc1c(C)c2COC(=O)c2c(O)c1C/C=C(\C)/CCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I19 compound treatment 0.311 0.13272 0.1154 0.241 0.01463 0.0125 0.344 0.13319 0.1174 0.1417 0.8579 3557626 ACon1_000497 COc1ccc(CCC(=O)O)c(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I20 compound treatment 1.05 0.87172 0.7404 0.965 0.73863 0.6317 0.901 0.69019 0.6085 1.1435 0.9962 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I21 mock treatment 2.444 2.2657 1.1736 3.137 2.9106 1.2456 0.192 -0.018807 -0.0166 1.3871 0.8105 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I22 mock treatment 0.107 -0.071282 -0.062 0.549 0.32263 0.2759 0.237 0.026193 0.0231 0.1368 0.4823 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I23 compound treatment -0.18 -0.35828 -0.3116 0.0 -0.22637 -0.1936 -0.466 -0.67681 -0.5967 -0.6362 -0.9082 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 I24 compound treatment 1.149 0.97072 0.788 1.045 0.81863 0.6853 1.056 0.84519 0.7257 1.2696 0.9983 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J01 compound treatment 0.438 0.25972 0.2259 0.072 -0.15437 -0.132 0.744 0.53319 0.4701 0.3256 0.6052 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J02 compound treatment 1.5 1.3217 0.9286 1.549 1.3226 0.897 1.592 1.3812 0.9504 1.6027 0.9997 831700 ACon1_000502 CC(O)(CC(=O)O)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J03 compound treatment 0.758 0.57972 0.5042 1.97 1.7436 1.0223 2.314 2.1032 1.1455 1.5427 0.9546 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J04 compound treatment 1.226 1.0477 0.8224 0.966 0.73963 0.6325 1.518 1.3072 0.9247 1.3739 0.9886 3559332 ACon1_000504 CC1C2CCC3(C)C(O)CC=C(C)C3C2OC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J05 mock treatment 0.44 0.26172 0.2276 0.951 0.72463 0.6197 0.316 0.10519 0.0927 0.5428 0.8141 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J06 mock treatment 0.607 0.42872 0.3729 0.787 0.56063 0.4795 0.63 0.41919 0.3696 0.7055 0.9922 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J07 compound treatment 2.149 1.9707 1.1114 1.906 1.6796 1.0054 1.31 1.0992 0.8442 1.7096 0.9939 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J08 compound treatment 0.741 0.56272 0.4894 1.282 1.0556 0.7957 1.177 0.96619 0.7854 1.1954 0.9795 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J09 compound treatment -0.017 -0.19528 -0.1698 0.411 0.18463 0.1579 0.693 0.48219 0.4251 0.2386 0.4926 2060122 ACon1_000507 CC1(C)Oc2cc3oc(=O)ccc3cc2C=C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J10 compound treatment 1.978 1.7997 1.0703 1.613 1.3866 0.9184 2.183 1.9722 1.1161 1.7926 0.9967 3558561 ACon1_000508 COc1cc2ccc(=O)oc2cc1OCC3OC3(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J11 compound treatment 1.427 1.2487 0.9024 2.679 2.4526 1.1733 2.007 1.7962 1.073 1.8179 0.9944 3552721 ACon1_000509 C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@]31Cc4c(O3)c5CNC(=O)c5cc4O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J12 compound treatment 0.841 0.66272 0.5764 1.263 1.0366 0.7876 0.774 0.56319 0.4966 1.0742 0.981 3555910 ACon1_000510 OC[C@H]1O[C@@H](Oc2cccc3cc4COC(=O)c4c(O)c23)[C@H](O)[C@@H](O)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J13 compound treatment 1.458 1.2797 0.9137 1.206 0.97963 0.7627 1.301 1.0902 0.8404 1.4531 0.9973 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J14 compound treatment 2.472 2.2937 1.179 1.205 0.97863 0.7622 1.612 1.4012 0.9571 1.6733 0.9848 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J15 compound treatment 1.652 1.4737 0.9787 1.605 1.3786 0.9158 2.207 1.9962 1.1217 1.7414 0.9963 1038770 ACon1_000513 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3ccc(OC)c(OC)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J16 compound treatment 2.345 2.1667 1.1538 2.329 2.1026 1.1061 4.091 3.8802 1.4059 2.1164 0.9943 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J17 compound treatment 1.404 1.2257 0.8939 0.37 0.14363 0.1228 1.202 0.99119 0.7969 1.0471 0.8698 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J18 compound treatment 0.88 0.70172 0.6103 2.148 1.9216 1.066 0.606 0.39519 0.3484 1.169 0.9155 1062454 ACon1_000516 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J19 compound treatment 0.867 0.68872 0.599 0.68 0.45363 0.388 0.929 0.71819 0.6332 0.9354 0.9804 3559776 ACon1_000517 CCOC(=O)C1C(=O)C(=O)Nc2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J20 compound treatment -0.62 -0.79828 -0.6943 -0.779 -1.0054 -0.8598 0.052 -0.15881 -0.14 -0.9781 -0.878 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J21 mock treatment 0.165 -0.013282 -0.0116 0.343 0.11663 0.0997 -0.141 -0.35181 -0.3102 -0.1282 -0.3931 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J22 mock treatment 0.282 0.10372 0.0902 0.87 0.64363 0.5504 0.787 0.57619 0.508 0.6632 0.879 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J23 compound treatment 0.755 0.57672 0.5016 0.856 0.62963 0.5385 0.732 0.52119 0.4595 0.8658 0.9979 3554751 ACon1_000519 COC1=CC(=O)O[C@@H](CCc2ccccc2)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 J24 compound treatment 0.83 0.65172 0.5668 1.094 0.86763 0.71 0.2 -0.010807 -0.0095 0.7317 0.8053 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K01 compound treatment -0.256 -0.43428 -0.3777 -0.391 -0.61737 -0.528 -0.027 -0.23781 -0.2097 -0.644 -0.9439 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K02 compound treatment 1.843 1.6647 1.0347 2.676 2.4496 1.1728 2.094 1.8832 1.0949 1.9066 0.9987 3558087 ACon1_000522 OCC1OC(Oc2cc(O)c(C(=O)O)c(/C=C/c3ccccc3)c2)C(O)C(O)C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K03 compound treatment 0.375 0.19672 0.1711 0.889 0.66263 0.5667 1.009 0.79819 0.7007 0.8305 0.9054 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K04 compound treatment -0.19 -0.36828 -0.3203 0.174 -0.05237 -0.0448 0.203 -0.007807 -0.0069 -0.2148 -0.6639 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K05 compound treatment 0.169 -0.0092825 -0.0081 0.333 0.10663 0.0912 0.865 0.65419 0.5768 0.381 0.6524 3558061 ACon1_000525 CC1CC(O)C2C(OC(=O)C2=C)C3=C(C)C(=O)CC13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K06 compound treatment 0.06 -0.11828 -0.1029 2.794 2.5676 1.1929 2.357 2.1462 1.1547 1.296 0.7791 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K07 mock treatment 0.342 0.16372 0.1424 0.517 0.29063 0.2486 0.011 -0.19981 -0.1762 0.124 0.3687 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K08 mock treatment 0.17 -0.0082825 -0.0072 0.124 -0.10237 -0.0875 0.195 -0.015807 -0.0139 -0.0628 -0.7055 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K09 compound treatment 2.018 1.8397 1.0803 1.955 1.7286 1.0184 1.073 0.86219 0.7345 1.6358 0.9875 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K10 compound treatment 0.694 0.51572 0.4485 0.781 0.55463 0.4743 -0.344 -0.55481 -0.4892 0.2504 0.3069 3554769 ACon1_000528 COc1c(O)cc2C(O)C(C)OC(=O)c2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K11 compound treatment -0.267 -0.44528 -0.3873 -0.251 -0.47737 -0.4083 -0.764 -0.97481 -0.8595 -0.9555 -0.9301 3557888 ACon1_000529 OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K12 compound treatment -0.368 -0.54628 -0.4751 -0.433 -0.65937 -0.5639 -0.256 -0.46681 -0.4116 -0.8375 -0.9918 3614365 ACon1_000530 CC1(CO)CCCC2(C)C1C(=O)CC3=C2COC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K13 compound treatment 0.289 0.11072 0.0963 0.159 -0.06737 -0.0576 0.251 0.040193 0.0354 0.0428 0.3636 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K14 compound treatment 0.546 0.36772 0.3198 0.742 0.51563 0.441 0.526 0.31519 0.2779 0.5997 0.9806 3557305 ACon1_000532 COc1cc(O)cc(C(=O)O)c1Oc2cc(C)cc(O)c2C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K15 mock treatment 0.769 0.59072 0.5138 -0.076 -0.30237 -0.2586 0.561 0.35019 0.3088 0.3256 0.4987 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K16 mock treatment -0.048 -0.22628 -0.1968 0.09 -0.13637 -0.1166 0.37 0.15919 0.1404 -0.0999 -0.3723 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K17 compound treatment -0.809 -0.98728 -0.8587 0.04 -0.18637 -0.1594 -0.398 -0.60881 -0.5368 -0.8977 -0.8757 3614366 ACon1_000533 CC(C)CC1NC(=O)C(C)NC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K18 compound treatment -0.178 -0.35628 -0.3099 1.183 0.95663 0.7523 0.782 0.57119 0.5036 0.5462 0.5708 3559135 ACon1_000534 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K19 compound treatment 0.583 0.40472 0.352 0.129 -0.09737 -0.0833 0.853 0.64219 0.5662 0.482 0.7175 3557598 ACon1_000535 COc1c(O)cc2oc(c(OC)c(=O)c2c1O)c3ccc(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K20 compound treatment -0.323 -0.50128 -0.436 -0.071 -0.29737 -0.2543 0.345 0.13419 0.1183 -0.3302 -0.637 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K21 compound treatment 0.93 0.75172 0.6538 1.14 0.91363 0.7323 0.57 0.35919 0.3167 0.9831 0.9531 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K22 compound treatment 0.521 0.34272 0.2981 0.571 0.34463 0.2947 0.069 -0.14181 -0.125 0.2701 0.6174 1092498 ACon1_000538 OCC(O)c1nc(CO)cc2c3ccccc3[nH]c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K23 mock treatment -0.454 -0.63228 -0.5499 -0.006 -0.23237 -0.1987 -0.531 -0.74181 -0.654 -0.8098 -0.9231 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 K24 mock treatment 0.044 -0.13428 -0.1168 -0.664 -0.89037 -0.7615 0.058 -0.15281 -0.1347 -0.5848 -0.7478 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L01 compound treatment 1.074 0.89572 0.7523 1.335 1.1086 0.8175 1.227 1.0162 0.8083 1.373 0.9993 3554760 ACon1_000539 COc1c(CO)c(O)cc2C(O)CCC(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L02 compound treatment 0.53 0.35172 0.3059 1.453 1.2266 0.8629 0.673 0.46219 0.4075 0.9101 0.9082 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L03 compound treatment 2.655 2.4767 1.2124 3.031 2.8046 1.2302 2.306 2.0952 1.1438 2.0706 0.9995 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L04 compound treatment 1.071 0.89272 0.7509 -0.203 -0.42937 -0.3672 0.769 0.55819 0.4921 0.5056 0.5213 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L05 compound treatment 0.662 0.48372 0.4207 0.619 0.39263 0.3358 1.148 0.93719 0.7716 0.8823 0.9377 592 ACon1_000543 Oc1ccc(cc1)c2coc3cc(O)ccc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L06 compound treatment 0.145 -0.033282 -0.0289 0.471 0.24463 0.2092 0.511 0.30019 0.2647 0.2569 0.7586 3614367 ACon1_000544 C[C@H]1[C@H](O)CCC2=CC(=O)[C@H](C[C@]12C)C(=C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L07 mock treatment -0.167 -0.34528 -0.3003 0.581 0.35463 0.3033 0.545 0.33419 0.2947 0.1718 0.3313 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L08 mock treatment 0.0 -0.17828 -0.1551 -0.02 -0.24637 -0.2107 -0.16 -0.37081 -0.3269 -0.3999 -0.9551 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L09 compound treatment 0.137 -0.041282 -0.0359 0.231 0.00463 0.004 -0.007 -0.21781 -0.192 -0.1293 -0.6618 1024930 ACon1_000545 COc1c2C=CC(C)(C)Oc2cc3oc(=O)ccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L10 compound treatment 0.254 0.075718 0.0659 0.481 0.25463 0.2178 0.331 0.12019 0.106 0.2249 0.8962 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L11 compound treatment -2.167 -2.3453 -2.0397 -1.851 -2.0774 -1.7766 -2.0 -2.2108 -1.9492 -3.3287 -0.9984 3557749 ACon1_000547 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L12 compound treatment 0.25 0.071718 0.0624 0.0 -0.22637 -0.1936 0.216 0.005193 0.0046 -0.0731 -0.3594 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L13 compound treatment 0.805 0.62672 0.5451 1.661 1.4346 0.9339 1.736 1.5252 0.9968 1.4294 0.9719 1010501 ACon1_000549 Cn1c(=O)n(C)c2c(=O)n(C)c(=O)n(C)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L14 compound treatment 1.357 1.1787 0.876 1.987 1.7606 1.0267 1.281 1.0702 0.8319 1.5788 0.9958 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L15 mock treatment 0.937 0.75872 0.6599 0.935 0.70863 0.606 0.608 0.39719 0.3502 0.9331 0.97 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L16 mock treatment -0.33 -0.50828 -0.4421 0.191 -0.03537 -0.0302 -0.461 -0.67181 -0.5923 -0.6147 -0.8309 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L17 compound treatment 1.389 1.2107 0.8883 1.129 0.90263 0.727 0.746 0.53519 0.4719 1.205 0.971 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L18 compound treatment 0.716 0.53772 0.4677 0.88 0.65363 0.559 0.88 0.66919 0.59 0.9334 0.9954 3558019 ACon1_000552 CC1C2CC3C(CCC(=O)C)C3(C)CC2OC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L19 compound treatment -0.255 -0.43328 -0.3768 -0.432 -0.65837 -0.5631 0.105 -0.10581 -0.0933 -0.5965 -0.8722 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L20 compound treatment 0.158 -0.020282 -0.0176 -0.25 -0.47637 -0.4074 0.078 -0.13281 -0.1171 -0.313 -0.7378 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L21 compound treatment -0.392 -0.57028 -0.496 -0.099 -0.32537 -0.2783 -0.064 -0.27481 -0.2423 -0.5869 -0.9494 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L22 compound treatment 0.993 0.81472 0.7086 0.698 0.47163 0.4033 0.56 0.34919 0.3079 0.8197 0.9406 3558119 ACon1_000556 COc1ccc(/C=C/C(=O)OC2CC(C)(O)C3C(OC4OC(CO)C(O)C(O)C4O)OC=CC23O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L23 mock treatment -1.612 -1.7903 -1.557 -1.647 -1.8734 -1.6021 -1.633 -1.8438 -1.6257 -2.7625 -0.9998 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 L24 mock treatment 0.394 0.21572 0.1876 0.397 0.17063 0.1459 0.455 0.24419 0.2153 0.3169 0.9881 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M01 compound treatment 1.736 1.5577 1.0042 2.057 1.8306 1.0443 1.577 1.3662 0.9453 1.7285 0.9992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M02 compound treatment -0.792 -0.97028 -0.8439 -0.684 -0.91037 -0.7786 -0.6 -0.81081 -0.7149 -1.3494 -0.9977 3558144 ACon1_000558 Cc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M03 compound treatment 0.673 0.49472 0.4303 1.354 1.1276 0.8251 1.226 1.0152 0.8078 1.1912 0.9667 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M04 compound treatment 0.937 0.75872 0.6599 1.516 1.2896 0.8855 1.244 1.0332 0.8158 1.3633 0.9929 353 ACon1_000560 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M05 compound treatment 0.624 0.44572 0.3876 0.484 0.25763 0.2203 0.979 0.76819 0.6773 0.7421 0.9151 3555963 ACon1_000561 OCC1OC(OC(=O)c2c(O)cc(O)cc2/C=C/c3ccccc3)C(O)C(O)C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M06 compound treatment -0.069 -0.24728 -0.2151 0.202 -0.02437 -0.0208 0.223 0.012193 0.0108 -0.13 -0.6009 3557538 ACon1_000562 CC1CC2OC(=O)C(=C)C2CC3OC31/C=C/C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M07 compound treatment 0.054 -0.12428 -0.1081 0.462 0.23563 0.2015 -0.032 -0.24281 -0.2141 -0.0697 -0.2224 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M08 compound treatment -0.864 -1.0423 -0.9065 0.172 -0.05437 -0.0465 -0.631 -0.84181 -0.7422 -0.9787 -0.8347 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M09 mock treatment -0.257 -0.43528 -0.3786 -0.196 -0.42237 -0.3612 -0.312 -0.52281 -0.4609 -0.6932 -0.9941 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M10 mock treatment -0.271 -0.44928 -0.3907 0.253 0.02663 0.0228 -0.127 -0.33781 -0.2978 -0.3844 -0.7816 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M11 compound treatment -0.129 -0.30728 -0.2672 0.584 0.35763 0.3059 -0.299 -0.50981 -0.4495 -0.2372 -0.3916 3558160 ACon1_000565 COc1cc(O)c2C(=O)[C@H](O)[C@H](Oc2c1)c3ccc(O)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M12 compound treatment -0.454 -0.63228 -0.5499 -0.162 -0.38837 -0.3321 -0.591 -0.80181 -0.7069 -0.9174 -0.9604 3614369 ACon1_000566 COc1ccc(C(=O)Oc2ccc(C)c3CC(C)OC(=O)c23)c4CC(C)OC(=O)c14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M13 mock treatment 1.086 0.90772 0.7582 1.009 0.78263 0.6664 0.787 0.57619 0.508 1.1158 0.9874 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M14 mock treatment -0.157 -0.33528 -0.2916 0.226 -3.6997E-4 -3.0E-4 -0.022 -0.23281 -0.2053 -0.287 -0.805 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M15 compound treatment -0.313 -0.49128 -0.4273 -0.591 -0.81737 -0.699 -0.034 -0.24481 -0.2158 -0.7749 -0.9146 3554270 ACon1_000567 CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M16 compound treatment 0.841 0.66272 0.5764 0.628 0.40163 0.3435 0.863 0.65219 0.575 0.8631 0.9767 3559697 ACon1_000568 CC1(C)[C@H](O)CC[C@@]2(C)[C@H](COc3ccc4ccc(=O)oc4c3)C(=C)CC[C@H]12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M17 compound treatment 0.146 -0.032282 -0.0281 -0.09 -0.31637 -0.2706 0.216 0.005193 0.0046 -0.1698 -0.6241 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M18 compound treatment -0.733 -0.91128 -0.7926 -0.656 -0.88237 -0.7546 -0.702 -0.91281 -0.8048 -1.3579 -0.9996 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M19 compound treatment 1.87 1.6917 1.0421 2.196 1.9696 1.077 1.255 1.0442 0.8207 1.6973 0.9934 3553705 ACon1_000571 CC(CCC1(O)OC(=O)C=C1C)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M20 compound treatment -1.724 -1.9023 -1.6544 -1.795 -2.0214 -1.7287 -1.587 -1.7978 -1.5851 -2.8684 -0.9994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M21 compound treatment -1.727 -1.9053 -1.657 -1.385 -1.6114 -1.3781 -1.667 -1.8778 -1.6556 -2.7082 -0.9965 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M22 compound treatment -0.628 -0.80628 -0.7012 -0.195 -0.42137 -0.3604 -0.67 -0.88081 -0.7766 -1.0613 -0.959 1023017 ACon1_000574 COc1cc2oc(=O)ccc2cc1CC=C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M23 compound treatment -0.848 -1.0263 -0.8926 0.155 -0.07137 -0.061 -0.974 -1.1848 -1.0446 -1.1537 -0.8388 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 M24 compound treatment 0.961 0.78272 0.6807 0.168 -0.05837 -0.0499 0.167 -0.043807 -0.0386 0.3419 0.5001 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N01 compound treatment 1.861 1.6827 1.0396 2.102 1.8756 1.0552 2.179 1.9682 1.1152 1.8533 0.9995 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N02 compound treatment -0.307 -0.48528 -0.4221 0.031 -0.19537 -0.1671 -0.053 -0.26381 -0.2326 -0.4744 -0.9302 2118288 ACon1_000578 CCCC#C/C=C/1\OC(=O)C=C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N03 compound treatment 2.621 2.4427 1.2064 2.802 2.5756 1.1943 2.369 2.1582 1.1572 2.0542 0.9998 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N04 compound treatment 1.434 1.2557 0.905 0.384 0.15763 0.1348 2.556 2.3452 1.1946 1.29 0.8573 3553187 ACon1_000580 CC(=CCC/C(=C/COc1cc(=O)oc2cccc(C)c12)/COC(=O)C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N05 compound treatment 1.229 1.0507 0.8237 0.943 0.71663 0.6129 0.267 0.056193 0.0495 0.858 0.8347 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N06 compound treatment 1.216 1.0377 0.818 1.581 1.3546 0.9078 0.598 0.38719 0.3414 1.1935 0.9407 1733214 ACon1_000582 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N07 compound treatment 1.596 1.4177 0.9609 1.272 1.0456 0.7914 1.832 1.6212 1.0253 1.6037 0.9944 1043213 ACon1_000583 COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N08 compound treatment -0.206 -0.38428 -0.3342 0.66 0.43363 0.3708 0.6 0.38919 0.3431 0.2193 0.362 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N09 mock treatment 0.305 0.12672 0.1102 0.405 0.17863 0.1528 0.711 0.50019 0.441 0.4064 0.8475 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N10 mock treatment 0.263 0.084718 0.0737 0.356 0.12963 0.1109 0.305 0.094193 0.083 0.1545 0.9847 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N11 compound treatment 0.325 0.14672 0.1276 1.525 1.2986 0.8887 0.663 0.45219 0.3987 0.8169 0.8316 3553255 ACon1_000585 CC(=O)CCCC1Cc2cccc(O)c2C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N12 compound treatment 0.514 0.33572 0.292 0.664 0.43763 0.3743 0.167 -0.043807 -0.0386 0.3624 0.7608 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N13 mock treatment -0.019 -0.19728 -0.1716 -0.809 -1.0354 -0.8855 0.016 -0.19481 -0.1718 -0.7095 -0.7727 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N14 mock treatment 0.897 0.71872 0.6251 0.73 0.50363 0.4307 0.774 0.56319 0.4966 0.8962 0.9881 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N15 compound treatment -1.299 -1.4773 -1.2848 -0.944 -1.1704 -1.0009 -1.433 -1.6438 -1.4493 -2.1564 -0.9891 1303116 ACon1_000587 Oc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N16 compound treatment 1.279 1.1007 0.8448 1.142 0.91563 0.7332 1.168 0.95719 0.7811 1.362 0.9983 3557944 ACon1_000588 C/C(=C\C(=O)O)/CCC1=C(C)CCC2C(C)(C)CCC[C@@]21C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N17 compound treatment 1.253 1.0747 0.8339 0.545 0.31863 0.2725 1.035 0.82419 0.7147 1.0514 0.9292 3559690 ACon1_000589 COC(=O)C1[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1/C(=C\C)/CN2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N18 compound treatment -0.527 -0.70528 -0.6134 0.414 0.18763 0.1605 -0.027 -0.23781 -0.2097 -0.3826 -0.5728 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N19 compound treatment 0.252 0.073718 0.0641 0.059 -0.16737 -0.1431 0.148 -0.062807 -0.0554 -0.0776 -0.4665 3559729 ACon1_000591 CC1=CC2(CC1CC=C23)CCC4[C@](C)(CO)[C@H](O)CC[C@]43C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N20 compound treatment -0.438 -0.61628 -0.536 0.497 0.27063 0.2314 0.345 0.13419 0.1183 -0.1075 -0.1805 3558252 ACon1_000592 COc1cc2occc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1CCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N21 compound treatment -0.4 -0.57828 -0.5029 0.298 0.07163 0.0613 0.177 -0.033807 -0.0298 -0.2722 -0.5363 3553911 ACon1_000593 CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC(=O)[C@@]2(C)CCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N22 compound treatment 0.112 -0.066282 -0.0576 0.502 0.27563 0.2357 0.278 0.067193 0.0592 0.137 0.5485 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N23 compound treatment -0.483 -0.66128 -0.5751 0.231 0.00463 0.004 0.437 0.22619 0.1994 -0.2146 -0.3526 3554077 ACon1_000595 Cc1cccc2oc(=O)c3c(O[C@@]4(C[C@]3(C)C=C)OC[C@@]5(C)O[C@H]54)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 N24 compound treatment -1.34 -1.5183 -1.3205 -0.948 -1.1744 -1.0043 -1.392 -1.6028 -1.4132 -2.1581 -0.9903 3558467 ACon1_000596 Oc1cc(O)cc(CCCCCCC/C=C\C/C=C\CC=C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O01 compound treatment 1.46 1.2817 0.9144 1.692 1.4656 0.9436 1.629 1.4182 0.9628 1.6286 0.9998 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O02 compound treatment 1.546 1.3677 0.9443 2.542 2.3156 1.1484 1.535 1.3242 0.9307 1.7456 0.9952 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O03 compound treatment 1.098 0.91972 0.764 1.199 0.97263 0.7595 1.237 1.0262 0.8127 1.3489 0.9995 3554994 ACon1_000599 COc1cc(O)cc(c2cc(O)c(O)cc2C)c1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O04 compound treatment 0.313 0.13472 0.1172 0.376 0.14963 0.128 0.38 0.16919 0.1492 0.2277 0.9949 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O05 compound treatment -0.306 -0.48428 -0.4212 0.319 0.09263 0.0792 0.095 -0.11581 -0.1021 -0.2564 -0.5819 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O06 compound treatment 0.105 -0.073282 -0.0637 0.773 0.54663 0.4675 0.659 0.44819 0.3952 0.4613 0.7495 3557819 ACon1_000602 COC(=O)/C=C(\C)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O07 compound treatment 0.803 0.62472 0.5433 0.774 0.54763 0.4683 1.013 0.80219 0.7029 0.9899 0.9857 3558175 ACon1_000603 CC1CC2OC(=O)C(=C)C2CC=C1CCC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O08 compound treatment 0.611 0.43272 0.3763 0.082 -0.14437 -0.1235 -0.225 -0.43581 -0.3842 -0.0758 -0.1374 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O09 compound treatment 0.761 0.58272 0.5068 0.507 0.28063 0.24 0.242 0.031193 0.0275 0.447 0.7963 3614377 ACon1_000605 C[C@H]1[C@H](O)CCC2=CC(=O)[C@@]3(O[C@@H]3[C@]12C)C(=C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O10 compound treatment 0.876 0.69772 0.6068 1.197 0.97063 0.7586 1.132 0.92119 0.7639 1.2294 0.9948 3558377 ACon1_000606 CC(=CCc1c(O)cc2occ(c3ccc(O)cc3O)c(=O)c2c1O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O11 mock treatment -0.04 -0.21828 -0.1898 0.439 0.21263 0.1818 -0.287 -0.49781 -0.4389 -0.258 -0.5043 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O12 mock treatment 0.282 0.10372 0.0902 -0.484 -0.71037 -0.6075 -0.515 -0.72581 -0.6399 -0.6681 -0.7533 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O13 compound treatment 0.127 -0.051282 -0.0446 0.302 0.07563 0.0647 -0.513 -0.72381 -0.6382 -0.3569 -0.555 3558336 ACon1_000607 COc1cc(cc(OC)c1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O14 compound treatment 0.152 -0.026282 -0.0229 0.817 0.59063 0.5051 0.597 0.38619 0.3405 0.475 0.7792 3559606 ACon1_000608 COc1cc(CCc2ccc3OCOc3c2)oc(=O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O15 compound treatment 0.158 -0.020282 -0.0176 0.549 0.32263 0.2759 0.273 0.062193 0.0548 0.1808 0.6414 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O16 compound treatment 0.373 0.19472 0.1693 0.288 0.06163 0.0527 0.426 0.21519 0.1897 0.2377 0.9154 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O17 compound treatment -0.281 -0.45928 -0.3994 0.009 -0.21737 -0.1859 -0.765 -0.97581 -0.8604 -0.8347 -0.8635 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O18 compound treatment -0.089 -0.26728 -0.2325 -0.024 -0.25037 -0.2141 -0.032 -0.24281 -0.2141 -0.3814 -0.9992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O19 compound treatment 0.466 0.28772 0.2502 0.078 -0.14837 -0.1269 0.617 0.40619 0.3581 0.278 0.611 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O20 compound treatment -1.025 -1.2033 -1.0465 -1.193 -1.4194 -1.2139 -0.627 -0.83781 -0.7387 -1.7315 -0.9812 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O21 compound treatment -0.414 -0.59228 -0.5151 0.0 -0.22637 -0.1936 0.16 -0.050807 -0.0448 -0.435 -0.7879 3557827 ACon1_000615 OC(CCCCc1ccc(O)cc1)CCc2ccc(O)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O22 compound treatment 0.518 0.33972 0.2955 0.658 0.43163 0.3691 0.329 0.11819 0.1042 0.4439 0.9168 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O23 compound treatment 0.431 0.25272 0.2198 0.482 0.25563 0.2186 -0.473 -0.68381 -0.6029 -0.095 -0.1401 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 O24 compound treatment 0.025 -0.15328 -0.1333 -0.312 -0.53837 -0.4604 -0.582 -0.79281 -0.699 -0.7464 -0.8806 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P01 compound treatment 0.379 0.20072 0.1746 1.214 0.98763 0.7662 2.248 2.0372 1.131 1.1961 0.8685 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P02 compound treatment 0.555 0.37672 0.3276 0.324 0.09763 0.0835 0.606 0.39519 0.3484 0.4385 0.9032 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P03 compound treatment 2.013 1.8347 1.0791 2.161 1.9346 1.069 2.151 1.9402 1.1086 1.8803 0.9999 3557780 ACon1_000621 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P04 compound treatment -0.463 -0.64128 -0.5577 -0.855 -1.0814 -0.9248 -0.617 -0.82781 -0.7299 -1.2773 -0.9799 1506 ACon1_000622 OCc1cc(=O)c(O)co1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P05 compound treatment 0.651 0.47272 0.4111 0.511 0.28463 0.2434 0.379 0.16819 0.1483 0.4635 0.9265 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P06 compound treatment 1.478 1.2997 0.9208 1.385 1.1586 0.8372 1.613 1.4022 0.9575 1.5678 0.9985 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P07 compound treatment 2.236 2.0577 1.1308 2.008 1.7816 1.032 1.993 1.7822 1.0694 1.8661 0.9993 1043213 ACon1_000625 COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P08 compound treatment 1.713 1.5347 0.9974 1.086 0.85963 0.7061 0.554 0.34319 0.3026 1.1582 0.92 3557255 ACon1_000626 OC(=O)C(=C)Oc1cccc(c1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P09 compound treatment 0.231 0.052718 0.0458 0.118 -0.10837 -0.0927 0.238 0.027193 0.024 -0.0132 -0.1243 3559264 ACon1_000627 COc1cc2oc(cc(=O)c2c(O)c1OC)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P10 compound treatment 0.487 0.30872 0.2685 0.331 0.10463 0.0895 0.209 -0.001807 -0.0016 0.2058 0.727 3553970 ACon1_000628 Cc1cc(=O)c2c(O)c3CC(Oc3cc2o1)C(C)(C)OC4OC(CO)C(O)C(O)C4O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P11 mock treatment -0.877 -1.0553 -0.9178 -0.9 -1.1264 -0.9633 -0.925 -1.1358 -1.0014 -1.6642 -0.9994 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P12 mock treatment 0.321 0.14272 0.1241 0.225 -0.00137 -0.0012 0.205 -0.005807 -0.0051 0.068 0.5476 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P13 compound treatment 0.338 0.15972 0.1389 0.741 0.51463 0.4401 0.893 0.68219 0.6015 0.6816 0.899 3553930 ACon1_000629 CC1=CC(=O)C[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3CC12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P14 compound treatment 1.46 1.2817 0.9144 1.181 0.95463 0.7514 1.041 0.83019 0.7179 1.3762 0.9942 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P15 compound treatment 0.699 0.52072 0.4529 0.63 0.40363 0.3452 0.616 0.40519 0.3573 0.667 0.9923 3559851 ACon1_000631 COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P16 compound treatment -0.229 -0.40728 -0.3542 0.11 -0.11637 -0.0995 -0.333 -0.54381 -0.4795 -0.5388 -0.8915 3554298 ACon1_000632 CCCCCCCCCC(O)CC(O)CC(O)CC1CC=CC(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P17 compound treatment 0.552 0.37372 0.325 0.449 0.22263 0.1904 0.068 -0.14281 -0.1259 0.2249 0.5662 3559696 ACon1_000633 COc1cc2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc5OCOc5c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P18 compound treatment 0.633 0.45472 0.3955 0.451 0.22463 0.1921 0.908 0.69719 0.6147 0.6941 0.9185 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P19 compound treatment -0.473 -0.65128 -0.5664 -0.933 -1.1594 -0.9915 0.027 -0.18381 -0.1621 -0.993 -0.861 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P20 compound treatment 0.907 0.72872 0.6338 0.515 0.28863 0.2468 0.275 0.064193 0.0566 0.5411 0.7928 3558052 ACon1_000636 COc1cc2ccc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P21 compound treatment -0.467 -0.64528 -0.5612 -0.485 -0.71137 -0.6084 -0.066 -0.27681 -0.2441 -0.8162 -0.9458 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P22 compound treatment 0.335 0.15672 0.1363 0.083 -0.14337 -0.1226 0.123 -0.087807 -0.0774 -0.0368 -0.1849 3559888 ACon1_000638 Oc1ccc(c(O)c1)c2coc3cc(O)cc(O)c3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P23 compound treatment -2.051 -2.2293 -1.9388 -1.762 -1.9884 -1.7005 -1.532 -1.7428 -1.5366 -2.9883 -0.9955 3559630 ACon1_000639 CC(C)C(=O)OCC(=C)C1Oc2cc(ccc2C1OC(=O)C(C)C)C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2291 P24 compound treatment 0.911 0.73272 0.6373 0.368 0.14163 0.1211 0.85 0.63919 0.5636 0.7632 0.8882 3558347 ACon1_000640 C[C@]1(CCC[C@]2(C)C1CC[C@]3(CC4CC[C@]32O)CC4=C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A01 compound treatment 0.263 0.084718 0.0737 0.298 0.07163 0.0613 0.307 0.096193 0.0848 0.1269 0.9915 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A02 compound treatment -1.606 -1.7843 -1.5518 -1.073 -1.2994 -1.1112 -1.5 -1.7108 -1.5084 -2.4084 -0.99 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A03 compound treatment 0.348 0.16972 0.1476 0.3 0.07363 0.063 0.144 -0.066807 -0.0589 0.0876 0.5123 3558431 ACon1_000643 CC(=CCC(O)/C(=C/CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C)/C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A04 compound treatment -1.466 -1.6443 -1.4301 -1.757 -1.9834 -1.6962 -1.585 -1.7958 -1.5833 -2.7191 -0.9976 3559889 ACon1_000644 CCC(=O)OCC1=CCCC2C(C)(CCC(C)CC(=O)O)C(C)CCC21C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A05 compound treatment -0.188 -0.36628 -0.3186 -0.072 -0.29837 -0.2552 0.0 -0.21081 -0.1859 -0.4386 -0.9779 3558559 ACon1_000645 COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A06 compound treatment -1.284 -1.4623 -1.2718 -1.367 -1.5934 -1.3627 -1.174 -1.3848 -1.221 -2.2259 -0.999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A07 compound treatment -0.169 -0.34728 -0.302 -0.534 -0.76037 -0.6503 -0.511 -0.72181 -0.6364 -0.9173 -0.9568 3614399 ACon1_000647 COc1cc(O)cc2cc3C[C@](C)(O)CC(=O)c3c(O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A08 compound treatment -1.01 -1.1883 -1.0335 -1.135 -1.3614 -1.1643 -1.464 -1.6748 -1.4766 -2.1214 -0.9887 3559065 ACon1_000648 COc1cc2OC(C)(C)C=Cc2c3oc(cc(=O)c13)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A09 compound treatment -1.043 -1.2213 -1.0622 -1.457 -1.6834 -1.4397 -1.263 -1.4738 -1.2994 -2.1947 -0.9925 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A10 compound treatment -0.053 -0.23128 -0.2011 0.052 -0.17437 -0.1491 0.222 0.011193 0.0099 -0.1965 -0.7843 3559150 ACon1_000650 COc1ccc(cc1O)c2coc3cc(O)ccc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A11 compound treatment -0.638 -0.81628 -0.7099 -0.017 -0.24337 -0.2081 -0.514 -0.72481 -0.639 -0.899 -0.9196 3553959 ACon1_000651 CC1C2C(CC(C)(O)C3CC4OC4(C)C3(O)C2=O)OC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A12 compound treatment -1.583 -1.7613 -1.5318 -1.487 -1.7134 -1.4653 -1.453 -1.6638 -1.4669 -2.5773 -0.9998 3614402 ACon1_000652 COc1ccc(cc1)C2Oc3cc(OC)ccc3CC2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A13 mock treatment -0.205 -0.38328 -0.3333 -0.202 -0.42837 -0.3664 -0.032 -0.24281 -0.2141 -0.5276 -0.9777 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A14 mock treatment -0.515 -0.69328 -0.603 -0.681 -0.90737 -0.776 -0.577 -0.78781 -0.6946 -1.1972 -0.9948 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A15 compound treatment -0.129 -0.30728 -0.2672 0.015 -0.21137 -0.1808 0.061 -0.14981 -0.1321 -0.3349 -0.9607 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A16 compound treatment -0.143 -0.32128 -0.2794 -0.429 -0.65537 -0.5605 -0.275 -0.48581 -0.4283 -0.7322 -0.965 3554158 ACon1_000654 CCC(C)C1NC(=O)c2c1n(C)c3ccccc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A17 compound treatment -0.573 -0.75128 -0.6534 -1.728 -1.9544 -1.6714 -1.578 -1.7888 -1.5772 -2.2528 -0.9429 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A18 compound treatment -2.096 -2.2743 -1.978 -1.757 -1.9834 -1.6962 -2.189 -2.3998 -2.1159 -3.3429 -0.9959 3554284 ACon1_000656 CCCCCCC1OC(=O)CCCC(O)/C=C\C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A19 compound treatment -1.488 -1.6663 -1.4492 -1.438 -1.6644 -1.4234 -1.488 -1.6988 -1.4978 -2.5233 -0.9998 3551961 ACon1_000657 C/C(=C\C(=O)OC1C(=CC=C(C=O)C1(C)C)C)/CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A20 compound treatment -1.598 -1.7763 -1.5449 -1.972 -2.1984 -1.8801 -1.107 -1.3178 -1.1619 -2.6482 -0.9821 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A21 compound treatment -0.02 -0.19828 -0.1724 -1.029 -1.2554 -1.0736 -0.609 -0.81981 -0.7228 -1.1367 -0.8706 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A22 compound treatment 0.304 0.12572 0.1093 -1.283 -1.5094 -1.2908 -0.937 -1.1478 -1.012 -1.2664 -0.7704 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A23 compound treatment -0.96 -1.1383 -0.99 0.012 -0.21437 -0.1833 -0.527 -0.73781 -0.6505 -1.053 -0.8785 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 A24 compound treatment -2.394 -2.5723 -2.2371 -1.949 -2.1754 -1.8604 -2.421 -2.6318 -2.3204 -3.7054 -0.9957 3559855 ACon1_000662 CC/C=C\C=C\C(O)C/C=C\CCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B01 compound treatment -0.253 -0.43128 -0.3751 -0.652 -0.87837 -0.7512 -0.603 -0.81381 -0.7175 -1.0645 -0.9638 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B02 compound treatment 0.471 0.29272 0.2546 0.361 0.13463 0.1151 0.403 0.19219 0.1695 0.3113 0.9526 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B03 compound treatment 1.449 1.2707 0.9105 0.642 0.41563 0.3555 2.11 1.8992 1.0988 1.3653 0.9284 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B04 compound treatment 0.879 0.70072 0.6094 0.786 0.55963 0.4786 1.223 1.0122 0.8065 1.0938 0.978 3557543 ACon1_000666 CC(OC1OC(CO)C(O)C(O)C1O)/C=C/C2(O)C(C)CC(O)CC2(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B05 compound treatment 0.285 0.10672 0.0928 0.429 0.20263 0.1733 0.317 0.10619 0.0936 0.2077 0.9539 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B06 compound treatment 0.13 -0.048282 -0.042 0.225 -0.00137 -0.0012 0.232 0.021193 0.0187 -0.0141 -0.3074 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B07 compound treatment 0.603 0.42472 0.3694 0.199 -0.02737 -0.0234 0.267 0.056193 0.0495 0.2284 0.6115 3558735 ACon1_000669 CC1CCC2(C)C(CCC=C2C(=O)O)C1(C)CCC3=CC(=O)OC3O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B08 compound treatment -0.717 -0.89528 -0.7786 -0.321 -0.54737 -0.4681 -0.409 -0.61981 -0.5465 -1.0353 -0.9765 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B09 compound treatment 0.045 -0.13328 -0.1159 0.178 -0.04837 -0.0414 -0.116 -0.32681 -0.2881 -0.2572 -0.8208 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B10 compound treatment -0.068 -0.24628 -0.2142 0.309 0.08263 0.0707 0.404 0.19319 0.1703 0.0155 0.0548 1417265 ACon1_000672 OC1CCn2c1nc3ccccc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B11 compound treatment -0.541 -0.71928 -0.6256 -0.626 -0.85237 -0.729 -0.699 -0.90981 -0.8022 -1.2452 -0.995 3557345 ACon1_000673 CC(=O)c1c(O)cc(O)c(C(=O)C)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B12 compound treatment -0.07 -0.24828 -0.2159 -0.631 -0.85737 -0.7332 -1.058 -1.2688 -1.1187 -1.1939 -0.8812 3558110 ACon1_000674 COc1cc(/C=C/c2ccccc2)cc(O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B13 mock treatment 0.452 0.27372 0.2381 0.584 0.35763 0.3059 0.45 0.23919 0.2109 0.4358 0.9876 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B14 mock treatment 0.327 0.14872 0.1293 0.294 0.06763 0.0578 0.337 0.12619 0.1113 0.1723 0.9565 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B15 compound treatment -1.342 -1.5203 -1.3222 -1.128 -1.3544 -1.1583 -1.439 -1.6498 -1.4546 -2.2719 -0.9958 3559744 ACon1_000675 CC(CCO)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CCC[C@@]12C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B16 compound treatment 1.195 1.0167 0.8088 0.571 0.34463 0.2947 1.12 0.90919 0.7581 1.0748 0.937 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B17 compound treatment 0.478 0.29972 0.2607 0.079 -0.14737 -0.126 0.4 0.18919 0.1668 0.174 0.5208 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B18 compound treatment 0.115 -0.063282 -0.055 0.462 0.23563 0.2015 0.443 0.23219 0.2047 0.2028 0.6932 3557359 ACon1_000678 CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n4c1nc5ccccc5c4=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B19 compound treatment -0.137 -0.31528 -0.2742 -0.238 -0.46437 -0.3971 -0.14 -0.35081 -0.3093 -0.5662 -0.9877 3558569 ACon1_000679 CC1=C(CCC2=CC(O)OC2=O)[C@@]3(C)CCC[C@@]4(C)[C@@H]3C(OC4=O)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B20 compound treatment -0.825 -1.0033 -0.8726 -1.389 -1.6154 -1.3815 -1.197 -1.4078 -1.2412 -2.018 -0.9835 3557575 ACon1_000680 OCCc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B21 compound treatment -1.383 -1.5613 -1.3579 -1.698 -1.9244 -1.6458 -1.659 -1.8698 -1.6486 -2.686 -0.9962 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B22 compound treatment 0.762 0.58372 0.5077 0.289 0.06263 0.0536 0.414 0.20319 0.1792 0.4275 0.7901 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B23 compound treatment -0.006 -0.18428 -0.1603 0.176 -0.05037 -0.0431 -0.102 -0.31281 -0.2758 -0.2766 -0.8594 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 B24 compound treatment -0.183 -0.36128 -0.3142 -0.175 -0.40137 -0.3433 -0.197 -0.40781 -0.3596 -0.5872 -0.9985 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C01 compound treatment 0.11 -0.068282 -0.0594 -0.019 -0.24537 -0.2098 0.047 -0.16381 -0.1444 -0.2388 -0.913 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C02 compound treatment -0.218 -0.39628 -0.3447 -0.281 -0.50737 -0.4339 -0.231 -0.44181 -0.3895 -0.6744 -0.9956 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C03 compound treatment -0.898 -1.0763 -0.9361 -0.927 -1.1534 -0.9864 -1.157 -1.3678 -1.206 -1.8062 -0.9937 3558457 ACon1_000687 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CCC=C2CO)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C04 compound treatment 0.088 -0.090282 -0.0785 0.129 -0.09737 -0.0833 0.167 -0.043807 -0.0386 -0.1157 -0.9579 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C05 compound treatment -0.132 -0.31028 -0.2699 -0.047 -0.27337 -0.2338 -0.011 -0.22181 -0.1956 -0.4037 -0.9916 3558579 ACon1_000689 COc1cc2OC(CC(=O)c2c(O)c1OC)c3ccc(O)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C06 compound treatment 0.205 0.026718 0.0232 0.078 -0.14837 -0.1269 0.698 0.48719 0.4295 0.1882 0.4195 3554662 ACon1_000690 COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C07 compound treatment -0.884 -1.0623 -0.9239 -0.872 -1.0984 -0.9393 -0.868 -1.0788 -0.9512 -1.6249 -0.9999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C08 compound treatment -0.865 -1.0433 -0.9074 -1.363 -1.5894 -1.3593 -0.792 -1.0028 -0.8842 -1.8191 -0.979 3559200 ACon1_000692 COc1cc2occ(c3ccc4OCOc4c3)c(=O)c2c(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C09 compound treatment 0.872 0.69372 0.6033 0.973 0.74663 0.6385 0.538 0.32719 0.2885 0.8835 0.9556 3554819 ACon1_000693 COc1cc(=O)oc(/C(=C/C(=C/C(=C/C2(C)OC(C)C3(C)OC32)/C)/C)/C)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C10 compound treatment -1.737 -1.9153 -1.6657 -1.674 -1.9004 -1.6252 -1.896 -2.1068 -1.8575 -2.9725 -0.9983 3558246 ACon1_000694 CC(C)C(=O)c1c(O)cc2OC(C)(C)C(CC=C(C)C)Cc2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C11 mock treatment -0.295 -0.47328 -0.4116 -0.268 -0.49437 -0.4228 -0.386 -0.59681 -0.5262 -0.7855 -0.9936 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C12 mock treatment 0.549 0.37072 0.3224 -0.048 -0.27437 -0.2346 0.51 0.29919 0.2638 0.203 0.4245 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C13 compound treatment -0.944 -1.1223 -0.9761 -1.039 -1.2654 -1.0822 -0.953 -1.1638 -1.0261 -1.7807 -0.9991 3558047 ACon1_000695 COc1cc(CCO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C14 compound treatment -0.045 -0.22328 -0.1942 -0.438 -0.66437 -0.5682 0.176 -0.034807 -0.0307 -0.4579 -0.7616 3614417 ACon1_000696 COC1CC(OC(O)C(O)C(O)C(O)C(O)CO)c2c(O)c3c(=O)oc(C)cc3cc2OC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C15 mock treatment 0.427 0.24872 0.2163 0.363 0.13663 0.1168 -0.12 -0.33081 -0.2917 0.024 0.0628 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C16 mock treatment -1.127 -1.3053 -1.1352 -0.297 -0.52337 -0.4476 -1.032 -1.2428 -1.0958 -1.5465 -0.9429 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C17 compound treatment -0.7 -0.87828 -0.7639 -0.269 -0.49537 -0.4237 -0.106 -0.31681 -0.2793 -0.8469 -0.9235 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C18 compound treatment -1.007 -1.1853 -1.0309 -1.178 -1.4044 -1.201 -1.347 -1.5578 -1.3735 -2.0816 -0.9933 3557265 ACon1_000698 CC(=CCC/C(=C/CC/C(=C/Cc1c(C)cc(O)cc1O)/C)/C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C19 compound treatment -2.071 -2.2493 -1.9562 -2.417 -2.6434 -2.2607 -2.042 -2.2528 -1.9863 -3.5814 -0.9978 3558297 ACon1_000699 CC(C)c1cc2CCC3C(C)(C)CCC[C@]3(C(=O)O)c2cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C20 compound treatment 0.297 0.11872 0.1033 -0.399 -0.62537 -0.5348 -0.279 -0.48981 -0.4319 -0.4985 -0.7171 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C21 compound treatment -0.945 -1.1233 -0.9769 -0.833 -1.0594 -0.906 -0.949 -1.1598 -1.0226 -1.6775 -0.9988 3558324 ACon1_000701 CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C22 compound treatment 0.162 -0.016282 -0.0142 -0.232 -0.45837 -0.392 -0.067 -0.27781 -0.2449 -0.3759 -0.8129 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C23 compound treatment -0.947 -1.1253 -0.9787 -0.645 -0.87137 -0.7452 -0.387 -0.59781 -0.5271 -1.2996 -0.9711 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 C24 compound treatment -0.27 -0.44828 -0.3899 -0.605 -0.83137 -0.711 -0.508 -0.71881 -0.6338 -1.0015 -0.9731 3557293 ACon1_000704 COC(=O)c1cccc2oc3cc(CO)cc(O)c3c(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D01 compound treatment 0.355 0.17672 0.1537 0.842 0.61563 0.5265 1.149 0.93819 0.7721 0.8385 0.8853 3557722 ACon1_000705 COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D02 compound treatment 1.016 0.83772 0.723 0.745 0.51863 0.4435 0.927 0.71619 0.6315 1.0381 0.9817 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D03 compound treatment 0.083 -0.095282 -0.0829 -0.065 -0.29137 -0.2492 -0.097 -0.30781 -0.2714 -0.3484 -0.9226 3558643 ACon1_000707 COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c4c(cc(=O)oc4c1)c5ccc(O)c(O)c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D04 compound treatment -0.202 -0.38028 -0.3307 -1.49 -1.7164 -1.4679 -0.052 -0.26281 -0.2317 -1.1722 -0.77 1279467 ACon1_000708 COC(=O)C(Cc1ccccc1)NC(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D05 compound treatment 1.582 1.4037 0.9563 1.54 1.3136 0.8939 0.97 0.75919 0.6694 1.4547 0.9894 3614423 ACon1_000709 COC(=O)C1=CC=CC(CC(O)C(=O)O)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D06 compound treatment -0.128 -0.30628 -0.2664 -0.405 -0.63137 -0.54 -0.059 -0.26981 -0.2379 -0.6029 -0.9313 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D07 compound treatment 0.5 0.32172 0.2798 0.258 0.03163 0.0271 0.329 0.11819 0.1042 0.2373 0.7916 3614426 ACon1_000711 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)C5OC5C(=O)C4(C)C3C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D08 compound treatment 0.052 -0.12628 -0.1098 0.218 -0.00837 -0.0072 0.379 0.16819 0.1483 0.0181 0.0979 3554252 ACon1_000712 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D09 compound treatment -0.969 -1.1473 -0.9978 -0.862 -1.0884 -0.9308 -0.963 -1.1738 -1.0349 -1.711 -0.9991 3558720 ACon1_000713 COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D10 compound treatment 0.015 -0.16328 -0.142 -0.467 -0.69337 -0.593 -0.741 -0.95181 -0.8392 -0.9089 -0.8762 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D11 mock treatment -0.12 -0.29828 -0.2594 -0.137 -0.36337 -0.3108 -0.476 -0.68681 -0.6055 -0.6788 -0.9319 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D12 mock treatment 0.186 0.0077175 0.0067 -0.432 -0.65837 -0.5631 0.452 0.24119 0.2127 -0.1984 -0.3297 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D13 compound treatment 0.465 0.28672 0.2494 0.504 0.27763 0.2374 1.28 1.0692 0.8315 0.7611 0.8457 3614428 ACon1_000715 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC(C(C)(C)O)C3(C)CCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D14 compound treatment 0.96 0.78172 0.6799 0.199 -0.02737 -0.0234 1.198 0.98719 0.7951 0.8381 0.8009 3553648 ACon1_000716 CC(C)CC1NC(=O)C2CCCN2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D15 mock treatment 0.336 0.15772 0.1372 0.475 0.24863 0.2126 0.147 -0.063807 -0.0563 0.1695 0.6538 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D16 mock treatment -0.595 -0.77328 -0.6725 -1.341 -1.5674 -1.3404 -0.331 -0.54181 -0.4777 -1.438 -0.9136 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D17 compound treatment -0.6 -0.77828 -0.6769 -0.83 -1.0564 -0.9034 -0.109 -0.31981 -0.282 -1.0752 -0.9241 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D18 compound treatment 0.444 0.26572 0.2311 0.444 0.21763 0.1861 0.439 0.22819 0.2012 0.357 0.9959 3558526 ACon1_000718 COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D19 compound treatment 0.591 0.41272 0.3589 0.605 0.37863 0.3238 0.856 0.64519 0.5689 0.7226 0.968 3614429 ACon1_000719 COc1cccc2oc3OC=C(CO)C=C(C(=O)O)c3c(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D20 compound treatment 0.886 0.70772 0.6155 0.812 0.58563 0.5008 1.111 0.90019 0.7536 1.0796 0.9865 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D21 compound treatment -1.414 -1.5923 -1.3848 -0.93 -1.1564 -0.989 -0.953 -1.1638 -1.0261 -1.9629 -0.9878 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D22 compound treatment -0.538 -0.71628 -0.623 -0.686 -0.91237 -0.7803 -0.473 -0.68381 -0.6029 -1.1582 -0.993 3558751 ACon1_000722 COc1ccc(cc1OC)[C@@H]2O[C@H]([C@@H](C)[C@@H]2C)c3ccc(OC)c(OC)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D23 compound treatment -0.615 -0.79328 -0.6899 -0.146 -0.37237 -0.3185 -0.698 -0.90881 -0.8013 -1.0448 -0.9461 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 D24 compound treatment 0.203 0.024718 0.0215 0.114 -0.11237 -0.0961 0.252 0.041193 0.0363 -0.0221 -0.2106 3554061 ACon1_000724 CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E01 mock treatment 0.171 -0.0072825 -0.0063 0.112 -0.11437 -0.0978 -0.101 -0.31181 -0.2749 -0.2189 -0.7498 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E02 mock treatment -0.785 -0.96328 -0.8378 -0.146 -0.37237 -0.3185 -0.6 -0.81081 -0.7149 -1.0803 -0.9423 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E03 compound treatment -0.393 -0.57128 -0.4969 -0.922 -1.1484 -0.9821 -1.171 -1.3818 -1.2183 -1.5573 -0.9485 3558404 ACon1_000725 CC(C)c1ccc2c(CCC3[C@@](C)(CCC[C@@]32C)C(=O)O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E04 compound treatment -0.529 -0.70728 -0.6151 -0.776 -1.0024 -0.8572 -0.906 -1.1168 -0.9847 -1.4186 -0.9829 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E05 compound treatment 0.451 0.27272 0.2372 -0.479 -0.70537 -0.6032 -0.879 -1.0898 -0.9609 -0.7661 -0.661 3558134 ACon1_000727 Cc1c(O)cc2OC(CC(=O)c2c1O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E06 compound treatment -0.568 -0.74628 -0.6491 -0.693 -0.91937 -0.7863 -0.544 -0.75481 -0.6655 -1.2129 -0.9962 2082654 ACon1_000728 COc1ccc(cc1OC)c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E07 compound treatment -0.947 -1.1253 -0.9787 -1.058 -1.2844 -1.0984 -1.023 -1.2338 -1.0878 -1.8273 -0.9987 3557964 ACon1_000729 CC(=O)OC1C(O)C(O)C(CO)OC1Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E08 compound treatment -2.626 -2.8043 -2.4389 -1.244 -1.4704 -1.2575 -1.043 -1.2538 -1.1055 -2.7724 -0.9371 3614436 ACon1_000730 COc1ccc(cc1)c2coc3c(CC=C(C)C)c(O)c(OC)cc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E09 mock treatment -0.743 -0.92128 -0.8013 -0.915 -1.1414 -0.9761 -0.786 -0.99681 -0.8789 -1.5336 -0.9968 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E10 mock treatment 0.034 -0.14428 -0.1255 -0.294 -0.52037 -0.445 -0.445 -0.65581 -0.5782 -0.6632 -0.8958 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E11 compound treatment -0.962 -1.1403 -0.9917 -1.37 -1.5964 -1.3653 -1.432 -1.6428 -1.4484 -2.197 -0.988 1102884 ACon1_000731 Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E12 compound treatment -1.549 -1.7273 -1.5022 -1.234 -1.4604 -1.2489 -1.762 -1.9728 -1.7394 -2.5926 -0.9912 3614439 ACon1_000732 Cc1cc(O)c(C)c2OC(=O)c3c(C)cc(O)c(C)c3Oc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E13 compound treatment -0.286 -0.46428 -0.4038 -0.211 -0.43737 -0.374 -0.364 -0.57481 -0.5068 -0.7417 -0.9913 3558045 ACon1_000733 O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)/C=C/c2ccccc2)[C@H]1O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E14 compound treatment -0.953 -1.1313 -0.9839 -0.804 -1.0304 -0.8812 -0.639 -0.84981 -0.7493 -1.5094 -0.994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E15 compound treatment -0.221 -0.39928 -0.3473 0.072 -0.15437 -0.132 0.542 0.33119 0.292 -0.1081 -0.2288 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E16 compound treatment -0.723 -0.90128 -0.7839 -1.117 -1.3434 -1.1489 -1.018 -1.2288 -1.0834 -1.7414 -0.9877 3557786 ACon1_000736 CC1(C)[C@@H](O)C(=O)C[C@@]2(C)C1CC[C@@]3(C)O[C@](C)(CCC32)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E17 mock treatment -0.202 -0.38028 -0.3307 -0.66 -0.88637 -0.758 -0.711 -0.92181 -0.8127 -1.0978 -0.9468 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E18 mock treatment -0.299 -0.47728 -0.4151 -0.214 -0.44037 -0.3766 -0.247 -0.45781 -0.4036 -0.6901 -0.9992 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E19 compound treatment -0.867 -1.0453 -0.9091 -1.0 -1.2264 -1.0488 -0.7 -0.91081 -0.803 -1.594 -0.9941 3558389 ACon1_000737 CC(C)C1CC=C(C)C(O)CCC(=C)CC1OC2OC(COC(=O)C)C(O)C(O)C2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E20 compound treatment -2.076 -2.2543 -1.9606 -1.576 -1.8024 -1.5414 -1.44 -1.6508 -1.4555 -2.8622 -0.9912 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E21 compound treatment -1.209 -1.3873 -1.2065 -1.336 -1.5624 -1.3362 -1.284 -1.4948 -1.3179 -2.2289 -0.999 3558369 ACon1_000739 C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCc4ccoc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E22 compound treatment -0.865 -1.0433 -0.9074 -1.641 -1.8674 -1.597 -1.37 -1.5808 -1.3938 -2.2506 -0.9761 3558332 ACon1_000740 Oc1ccc(cc1O)C2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E23 compound treatment -1.013 -1.1913 -1.0361 -1.053 -1.2794 -1.0941 -1.233 -1.4438 -1.273 -1.9648 -0.9961 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 E24 compound treatment -1.416 -1.5943 -1.3866 -1.032 -1.2584 -1.0762 -1.449 -1.6598 -1.4634 -2.2668 -0.9919 3557578 ACon1_000742 OCC1OC(C(O)C(O)C1O)c2c(O)cc3oc(cc(=O)c3c2O)c4ccc(O)c(O)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F01 mock treatment -0.466 -0.64428 -0.5603 -0.4 -0.62637 -0.5357 -0.558 -0.76881 -0.6778 -1.0241 -0.9945 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F02 mock treatment 0.967 0.78872 0.686 0.742 0.51563 0.441 0.736 0.52519 0.4631 0.918 0.9789 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F03 compound treatment 0.571 0.39272 0.3416 0.703 0.47663 0.4076 0.888 0.67719 0.5971 0.7773 0.9721 3558651 ACon1_000743 C[C@@H]1C[C@@H](O)C2[C@@](C)(CO)CCC[C@]2(C)[C@@]1(O)CCc3ccoc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F04 compound treatment 0.532 0.35372 0.3076 0.664 0.43763 0.3743 1.03 0.81919 0.712 0.8048 0.9345 3614448 ACon1_000744 COC(CC(OC)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F05 compound treatment 0.211 0.032718 0.0285 -0.079 -0.30537 -0.2612 -0.296 -0.50681 -0.4468 -0.3923 -0.7569 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F06 compound treatment 0.819 0.64072 0.5572 0.58 0.35363 0.3024 0.647 0.43619 0.3846 0.7184 0.9688 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F07 compound treatment -1.0 -1.1783 -1.0248 -1.0 -1.2264 -1.0488 -1.048 -1.2588 -1.1099 -1.838 -0.9994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F08 compound treatment -0.476 -0.65428 -0.569 -0.473 -0.69937 -0.5981 -0.31 -0.52081 -0.4592 -0.939 -0.994 3558636 ACon1_000748 CC(O)CCC1=CC[C@H]2OC(=O)C(=C)[C@@H]2CC1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F09 mock treatment -0.714 -0.89228 -0.776 -1.22 -1.4464 -1.237 -1.085 -1.2958 -1.1425 -1.8218 -0.9826 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F10 mock treatment 0.255 0.076718 0.0667 0.047 -0.17937 -0.1534 0.113 -0.097807 -0.0862 -0.0998 -0.5304 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F11 compound treatment -0.326 -0.50428 -0.4386 0.233 0.00663 0.0057 0.117 -0.093807 -0.0827 -0.2977 -0.667 3558527 ACon1_000749 COc1ccc2ccc(=O)oc2c1C(OC(=O)C)C(=O)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F12 compound treatment -0.598 -0.77628 -0.6751 -1.09 -1.3164 -1.1258 -0.811 -1.0218 -0.9009 -1.5599 -0.9798 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F13 compound treatment -0.832 -1.0103 -0.8787 -0.582 -0.80837 -0.6913 -0.84 -1.0508 -0.9265 -1.4413 -0.9926 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F14 compound treatment -0.389 -0.56728 -0.4934 -0.175 -0.40137 -0.3433 -0.25 -0.46081 -0.4063 -0.7176 -0.9891 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F15 compound treatment 1.934 1.7557 1.0591 1.264 1.0376 0.788 1.717 1.5062 0.9909 1.6385 0.9927 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F16 compound treatment 0.758 0.57972 0.5042 1.045 0.81863 0.6853 1.156 0.94519 0.7755 1.1345 0.9855 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F17 mock treatment -0.461 -0.63928 -0.556 0.115 -0.11137 -0.0952 -0.274 -0.48481 -0.4274 -0.6228 -0.8799 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F18 mock treatment 0.781 0.60272 0.5242 0.543 0.31663 0.2708 0.044 -0.16681 -0.1471 0.3741 0.6152 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F19 compound treatment -1.145 -1.3233 -1.1509 -1.464 -1.6904 -1.4456 -1.271 -1.4818 -1.3065 -2.2534 -0.9957 3554275 ACon1_000755 CCCCCC1=C(O)/C(=C/C(=O)O)/OC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F20 compound treatment -1.642 -1.8203 -1.5831 -1.355 -1.5814 -1.3524 -1.343 -1.5538 -1.37 -2.4858 -0.9973 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F21 compound treatment 1.457 1.2787 0.9134 1.325 1.0986 0.8134 1.207 0.99619 0.7992 1.4584 0.9982 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F22 compound treatment 0.202 0.023718 0.0206 0.044 -0.18237 -0.156 -0.335 -0.54581 -0.4812 -0.356 -0.7031 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F23 compound treatment -0.006 -0.18428 -0.1603 -0.264 -0.49037 -0.4194 -0.358 -0.56881 -0.5015 -0.6242 -0.9273 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 F24 compound treatment -0.22 -0.39828 -0.3464 -0.419 -0.64537 -0.5519 -0.086 -0.29681 -0.2617 -0.6697 -0.9538 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G01 compound treatment -0.71 -0.88828 -0.7725 -0.554 -0.78037 -0.6674 -0.503 -0.71381 -0.6294 -1.1947 -0.9962 3558424 ACon1_000761 COc1ccc(cc1)c2coc3c(OC)c(OC)cc(OC4OC(CO)C(O)C(O)C4OC5OCC(O)C(O)C5O)c3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G02 compound treatment 0.506 0.32772 0.285 0.033 -0.19337 -0.1654 0.39 0.17919 0.158 0.1603 0.4386 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G03 mock treatment 0.306 0.12772 0.1111 0.375 0.14863 0.1271 -0.083 -0.29381 -0.259 -0.012 -0.0389 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G04 mock treatment 0.171 -0.0072825 -0.0063 0.488 0.26163 0.2238 0.376 0.16519 0.1456 0.2096 0.7849 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G05 compound treatment -0.08 -0.25828 -0.2246 -0.176 -0.40237 -0.3441 -0.174 -0.38481 -0.3393 -0.5242 -0.9838 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G06 compound treatment -0.182 -0.36028 -0.3133 -0.561 -0.78737 -0.6734 -0.211 -0.42181 -0.3719 -0.7844 -0.9444 3557361 ACon1_000764 COc1cc(OC)c2c(=O)oc(CC(O)CC(=O)C)cc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G07 compound treatment -0.372 -0.55028 -0.4786 -0.991 -1.2174 -1.0411 -0.362 -0.57281 -0.505 -1.169 -0.9335 1080935 ACon1_000765 Cc1c(O)cc2OC(CC(=O)c2c1O)c3ccc(O)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G08 compound treatment -0.51 -0.68828 -0.5986 -1.116 -1.3424 -1.148 -0.462 -0.67281 -0.5932 -1.3509 -0.9486 3614466 ACon1_000766 COc1cc(O)c-2c(CCc3cc(OC)c(OC)cc32)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G09 compound treatment -0.06 -0.23828 -0.2072 -0.268 -0.49437 -0.4228 -0.199 -0.40981 -0.3613 -0.5724 -0.9644 3557989 ACon1_000767 CC(C)(O)C1Oc2cc3occ(c4ccc(O)cc4)c(=O)c3c(O)c2C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G10 compound treatment -1.344 -1.5223 -1.3239 -1.11 -1.3364 -1.1429 -1.175 -1.3858 -1.2218 -2.1297 -0.9982 3559169 ACon1_000768 COc1ccc(cc1)C(O)CNC(=O)/C=C/c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G11 compound treatment -0.12 -0.29828 -0.2594 -0.311 -0.53737 -0.4596 -0.531 -0.74181 -0.654 -0.7927 -0.9433 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G12 compound treatment -1.196 -1.3743 -1.1952 -0.816 -1.0424 -0.8915 -1.467 -1.6778 -1.4793 -2.0588 -0.9802 3555309 ACon1_000770 COc1cccc2C(=O)OC(c21)c3ccc4C(O)C(C)CC(=O)c4c3O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G13 compound treatment 0.021 -0.15728 -0.1368 -0.145 -0.37137 -0.3176 -0.48 -0.69081 -0.6091 -0.614 -0.8766 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G14 compound treatment -0.295 -0.47328 -0.4116 0.091 -0.13537 -0.1158 -0.144 -0.35481 -0.3128 -0.4851 -0.9156 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G15 compound treatment 0.231 0.052718 0.0458 0.175 -0.05137 -0.0439 0.457 0.24619 0.2171 0.1264 0.559 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G16 compound treatment -0.709 -0.88728 -0.7717 -0.141 -0.36737 -0.3142 0.12 -0.090807 -0.0801 -0.6731 -0.8042 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G17 compound treatment -0.043 -0.22128 -0.1925 -0.495 -0.72137 -0.6169 -0.273 -0.48381 -0.4266 -0.7136 -0.9215 3614471 ACon1_000775 COc1cc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G18 compound treatment -0.382 -0.56028 -0.4873 -0.483 -0.70937 -0.6067 -0.529 -0.73981 -0.6523 -1.0082 -0.9929 3558265 ACon1_000776 COc1ccc(cc1)[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G19 mock treatment -0.539 -0.71728 -0.6238 -0.99 -1.2164 -1.0403 -0.772 -0.98281 -0.8665 -1.4611 -0.9801 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G20 mock treatment -0.487 -0.66528 -0.5786 -0.327 -0.55337 -0.4733 -0.375 -0.58581 -0.5165 -0.9055 -0.9966 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G21 compound treatment -0.181 -0.35928 -0.3125 0.117 -0.10937 -0.0935 0.162 -0.048807 -0.043 -0.2593 -0.788 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G22 compound treatment -0.847 -1.0253 -0.8917 -1.087 -1.3134 -1.1232 -0.988 -1.1988 -1.057 -1.7736 -0.9955 1047948 ACon1_000778 COc1cc(cc(OC)c1OC)C2OCC3C(OCC23)c4cc(OC)c(OC)c(OC)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G23 compound treatment -1.689 -1.8673 -1.624 -1.241 -1.4674 -1.2549 -2.162 -2.3728 -2.0921 -2.87 -0.9793 3558322 ACon1_000779 CC(C)c1cc2C(O)C[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 G24 compound treatment -0.248 -0.42628 -0.3707 -0.371 -0.59737 -0.5109 -0.131 -0.34181 -0.3014 -0.683 -0.9764 3558519 ACon1_000780 OCC1C(O)CC2C1C(=O)OCC2=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H01 compound treatment 0.499 0.32072 0.2789 0.252 0.02563 0.0219 0.675 0.46419 0.4093 0.41 0.827 3614474 ACon1_000781 COc1c2C(=O)OCc2c(C)c3OC4(C)CC(O)C5(O)C(C)(CCC(=O)OC5(C)C)C4Cc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H02 compound treatment 1.72 1.5417 0.9995 1.087 0.86063 0.7066 1.176 0.96519 0.7849 1.4382 0.9891 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H03 mock treatment 0.347 0.16872 0.1467 0.861 0.63463 0.5427 0.705 0.49419 0.4357 0.6496 0.9133 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H04 mock treatment -0.541 -0.71928 -0.6256 -1.381 -1.6074 -1.3747 0.075 -0.13581 -0.1197 -1.224 -0.8079 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H05 compound treatment 0.47 0.29172 0.2537 -0.477 -0.70337 -0.6015 -0.207 -0.41781 -0.3684 -0.4135 -0.5516 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H06 compound treatment -0.698 -0.87628 -0.7621 -0.99 -1.2164 -1.0403 -1.018 -1.2288 -1.0834 -1.6661 -0.9892 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H07 compound treatment -0.209 -0.38728 -0.3368 -0.421 -0.64737 -0.5536 -0.167 -0.37781 -0.3331 -0.7064 -0.9695 3558479 ACon1_000785 C[C@@]1(CCC2=C(C1)C(=O)CC3[C@@](C)(CCC[C@@]32C)C(=O)O)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H08 compound treatment -1.716 -1.8943 -1.6475 -1.427 -1.6534 -1.414 -0.752 -0.96281 -0.8489 -2.2577 -0.9685 3553528 ACon1_000786 CC(C)C(=O)OC/C(=C/CCC(=C)C1CC=C(CO)C(C1)OC(=O)C(C)C)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H09 compound treatment -1.586 -1.7643 -1.5344 -1.097 -1.3234 -1.1318 -1.181 -1.3918 -1.2271 -2.2478 -0.9914 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H10 compound treatment -0.846 -1.0243 -0.8908 -1.106 -1.3324 -1.1395 -1.521 -1.7318 -1.5269 -2.0538 -0.9765 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H11 compound treatment 0.567 0.38872 0.3381 0.545 0.31863 0.2725 0.604 0.39319 0.3467 0.5527 0.9947 3557942 ACon1_000789 CC1CCC2(C)C(CC(=O)C=C2C)C1(C)CC/C(=C\C(=O)O)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H12 compound treatment 0.258 0.079718 0.0693 0.263 0.03663 0.0313 0.417 0.20619 0.1818 0.1631 0.8275 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H13 compound treatment 0.185 0.0067175 0.0058 -0.051 -0.27737 -0.2372 1.34 1.1292 0.8566 0.361 0.4061 1712662 ACon1_000791 COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H14 compound treatment 1.558 1.3797 0.9484 1.528 1.3016 0.8897 1.36 1.1492 0.8648 1.5605 0.9992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H15 compound treatment 0.148 -0.030282 -0.0263 0.872 0.64563 0.5522 1.327 1.1162 0.8513 0.7951 0.7833 3559760 ACon1_000793 COc1cc(OC)c2c(=O)c(OC)c(oc2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H16 compound treatment -0.582 -0.76028 -0.6612 -0.302 -0.52837 -0.4519 -0.182 -0.39281 -0.3463 -0.8426 -0.9657 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H17 compound treatment -0.4 -0.57828 -0.5029 -0.907 -1.1334 -0.9693 -0.39 -0.60081 -0.5297 -1.1558 -0.9523 3557608 ACon1_000795 COC(=O)C1=CCC[C@@H]2[C@@]3(CC(OC3=O)c4ccoc4)[C@H](C)CC[C@]21C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H18 compound treatment -0.63 -0.80828 -0.703 -0.518 -0.74437 -0.6366 -0.174 -0.38481 -0.3393 -0.9693 -0.9623 3558016 ACon1_000796 COc1c(oc2c(OC)c(O)cc(O)c2c1=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H19 mock treatment -0.045 -0.22328 -0.1942 -0.309 -0.53537 -0.4579 -0.262 -0.47281 -0.4169 -0.6171 -0.951 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H20 mock treatment -0.144 -0.32228 -0.2803 -0.322 -0.54837 -0.469 0.141 -0.069807 -0.0615 -0.4681 -0.8514 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H21 compound treatment -1.407 -1.5853 -1.3787 -0.926 -1.1524 -0.9855 -1.33 -1.5408 -1.3585 -2.1493 -0.9896 3558356 ACon1_000797 CCC1C2O[C@H]3OC=C([C@H]4C=C[C@]2(OC1=O)[C@@H]34)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H22 compound treatment -0.801 -0.97928 -0.8517 -0.949 -1.1754 -1.0052 -1.143 -1.3538 -1.1936 -1.7612 -0.9907 3558238 ACon1_000798 CC(O)(C=C)C(O)CC1C(=C)CCC2C(C)(CCCC12C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H23 compound treatment 0.185 0.0067175 0.0058 0.874 0.64763 0.5539 -0.056 -0.26681 -0.2352 0.1873 0.3113 3553600 ACon1_000799 CC(C)C1NC(=O)/C(=C/c2nc[nH]c2C(C)(C)C=C)/NC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 H24 compound treatment 0.68 0.50172 0.4363 -0.172 -0.39837 -0.3407 0.019 -0.19181 -0.1691 -0.0424 -0.0733 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I01 compound treatment 0.491 0.31272 0.272 -0.059 -0.28537 -0.2441 -0.11 -0.32081 -0.2828 -0.1472 -0.3185 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I02 compound treatment -0.433 -0.61128 -0.5316 -0.263 -0.48937 -0.4185 0.066 -0.14481 -0.1277 -0.6223 -0.9038 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I03 compound treatment -0.974 -1.1523 -1.0022 -1.25 -1.4764 -1.2626 -1.096 -1.3068 -1.1522 -1.9728 -0.9956 3558461 ACon1_000803 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CCC=C2COC(=O)C)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I04 compound treatment -0.163 -0.34128 -0.2968 -1.077 -1.3034 -1.1147 -0.764 -0.97481 -0.8595 -1.3111 -0.9115 3558501 ACon1_000804 CC(OC1OC(CO)C(O)C(O)C1O)C2C(O)CC3C4CCC5=CC(=O)CCC5(C)C4CCC23C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I05 mock treatment -0.379 -0.55728 -0.4847 -0.533 -0.75937 -0.6494 -1.047 -1.2578 -1.109 -1.295 -0.9429 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I06 mock treatment -0.103 -0.28128 -0.2446 -0.255 -0.48137 -0.4117 -0.096 -0.30681 -0.2705 -0.5351 -0.9729 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I07 compound treatment -0.827 -1.0053 -0.8743 -1.027 -1.2534 -1.0719 -0.798 -1.0088 -0.8894 -1.6372 -0.9955 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I08 compound treatment -2.49 -2.6683 -2.3206 -2.376 -2.6024 -2.2256 -1.824 -2.0348 -1.7941 -3.6606 -0.9942 3614493 ACon1_000806 COc1cc(O)c2c(=O)cc(oc2c1OC)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I09 compound treatment -1.277 -1.4553 -1.2657 -0.734 -0.96037 -0.8213 -1.025 -1.2358 -1.0896 -1.834 -0.9854 3557926 ACon1_000807 CC1(C)C2CC(OC3OC(CO)C(O)C(O)C3O)C1(C)CC2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I10 compound treatment -1.176 -1.3543 -1.1778 -1.871 -2.0974 -1.7937 -1.218 -1.4288 -1.2598 -2.4429 -0.9818 3558796 ACon1_000808 COc1cc(O)c(OC)c2OC(CC(=O)c12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I11 compound treatment -1.875 -2.0533 -1.7858 -1.633 -1.8594 -1.5902 -1.433 -1.6438 -1.4493 -2.7859 -0.9963 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I12 compound treatment -1.593 -1.7713 -1.5405 -1.716 -1.9424 -1.6612 -1.039 -1.2498 -1.1019 -2.4847 -0.9863 2084711 ACon1_000810 CC(=CCc1c(O)ccc2ccc(=O)oc12)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I13 compound treatment 0.739 0.56072 0.4877 0.113 -0.11337 -0.097 0.25 0.039193 0.0346 0.2455 0.4926 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I14 compound treatment 1.035 0.85672 0.7328 -0.276 -0.50237 -0.4296 -1.289 -1.4998 -1.3224 -0.5884 -0.3744 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I15 compound treatment -0.303 -0.48128 -0.4186 -0.699 -0.92537 -0.7914 -0.588 -0.79881 -0.7043 -1.1052 -0.9702 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I16 compound treatment 0.0 -0.17828 -0.1551 1.063 0.83663 0.6945 0.933 0.72219 0.6367 0.6791 0.7112 3557723 ACon1_000814 CC1[C@@H]2CC/C(=C/CC/C(=C/[C@H]2OC1=O)/C)/C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I17 compound treatment 0.032 -0.14628 -0.1272 -0.24 -0.46637 -0.3988 -0.049 -0.25981 -0.2291 -0.436 -0.9136 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I18 compound treatment -0.12 -0.29828 -0.2594 -0.492 -0.71837 -0.6144 -0.025 -0.23581 -0.2079 -0.6245 -0.894 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I19 compound treatment -0.485 -0.66328 -0.5769 -0.971 -1.1974 -1.024 -0.797 -1.0078 -0.8886 -1.4373 -0.9755 3614503 ACon1_000817 CC1OC(=O)CC2C(=CC3(O)CC(C)(C)CC213)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I20 compound treatment -2.593 -2.7713 -2.4102 -2.2 -2.4264 -2.0751 -1.513 -1.7238 -1.5198 -3.4671 -0.9836 1072848 ACon1_000818 COc1c(oc2cc(O)cc(O)c2c1=O)c3ccc(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I21 mock treatment -1.825 -2.0033 -1.7423 -1.598 -1.8244 -1.5602 -1.194 -1.4048 -1.2386 -2.6218 -0.9907 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I22 mock treatment -0.547 -0.72528 -0.6308 -0.35 -0.57637 -0.4929 -0.535 -0.74581 -0.6576 -1.0284 -0.9927 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I23 compound treatment -3.229 -3.4073 -2.9634 -2.37 -2.5964 -2.2205 -2.26 -2.4708 -2.1785 -4.2506 -0.9894 3554830 ACon1_000819 COc1cc(c(OC)c2oc3cc(O)c(O)cc3c12)c4ccc(O)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 I24 compound treatment -1.313 -1.4913 -1.297 -0.641 -0.86737 -0.7418 -0.945 -1.1558 -1.0191 -1.7654 -0.9762 3558502 ACon1_000820 COc1cc2OCOc2cc1c3coc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4c3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J01 compound treatment 0.736 0.55772 0.4851 0.347 0.12063 0.1032 0.776 0.56519 0.4983 0.6273 0.8923 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J02 compound treatment -0.154 -0.33228 -0.289 -0.328 -0.55437 -0.4741 -0.398 -0.60881 -0.5368 -0.7505 -0.9718 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J03 compound treatment 0.523 0.34472 0.2998 0.529 0.30263 0.2588 1.932 1.7212 1.0532 0.9306 0.827 3558664 ACon1_000823 CC(C(=O)O)[C@@]12CC[C@H](C)[C@H](CCC(=O)O)C(C)C2O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J04 compound treatment 1.47 1.2917 0.918 1.28 1.0536 0.7948 1.313 1.1022 0.8455 1.477 0.9982 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J05 mock treatment 0.02 -0.15828 -0.1377 -0.021 -0.24737 -0.2116 0.253 0.042193 0.0372 -0.1801 -0.7061 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J06 mock treatment 0.649 0.47072 0.4094 0.151 -0.07537 -0.0645 0.469 0.25819 0.2276 0.3306 0.6991 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J07 compound treatment -0.381 -0.55928 -0.4864 -0.418 -0.64437 -0.5511 -0.439 -0.64981 -0.5729 -0.9298 -0.9977 3558736 ACon1_000825 CC1CCC2(C)C(CCC=C2C(=O)O)C1(C)CCC3=CC(O)OC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J08 compound treatment -1.178 -1.3563 -1.1796 -0.732 -0.95837 -0.8196 -1.0 -1.2108 -1.0675 -1.7706 -0.9893 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J09 compound treatment 0.525 0.34672 0.3015 1.193 0.96663 0.7568 0.719 0.50819 0.4481 0.8697 0.9354 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J10 compound treatment -0.204 -0.38228 -0.3325 -0.439 -0.66537 -0.569 -0.298 -0.50881 -0.4486 -0.7795 -0.9777 3553747 ACon1_000828 CC(O)C(C)CC/C=C(\C)/C(O)C/C=C(\C)/C=C/C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J11 compound treatment 0.312 0.13372 0.1163 0.5 0.27363 0.234 0.42 0.20919 0.1844 0.3087 0.9653 3614508 ACon1_000829 COc1cc(oc(=O)c1C)/C(=C/C(C)CCCC(=O)O)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J12 compound treatment -0.048 -0.22628 -0.1968 0.255 0.02863 0.0245 -0.596 -0.80681 -0.7113 -0.5102 -0.6909 3554483 ACon1_000830 CN1C(=O)C23CC4=CC=CC(OC(=O)C)C4N3C(=O)C1(CO)SS2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J13 compound treatment -0.918 -1.0963 -0.9534 -0.797 -1.0234 -0.8752 -0.7 -0.91081 -0.803 -1.5194 -0.9976 3559771 ACon1_000831 COc1ccc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J14 compound treatment 0.457 0.27872 0.2424 -0.266 -0.49237 -0.4211 0.191 -0.019807 -0.0175 -0.1132 -0.2329 3557886 ACon1_000832 COc1cc(CCCO)cc2C(CO)C(Oc21)c3ccc(OC)c(OC4OC(CO)C(O)C(O)C4O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J15 compound treatment 0.957 0.77872 0.6773 1.496 1.2696 0.8785 1.1 0.88919 0.7481 1.3301 0.9942 3559738 ACon1_000833 COC1=CC(C)c2c(C)c3c(C)coc3c(OC)c2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J16 compound treatment -0.053 -0.23128 -0.2011 0.086 -0.14037 -0.12 -0.024 -0.23481 -0.207 -0.305 -0.9755 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J17 compound treatment -0.636 -0.81428 -0.7082 0.56 0.33363 0.2853 0.238 0.027193 0.024 -0.2303 -0.3015 3558487 ACon1_000835 CC1=C2[C@H](O)C(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J18 compound treatment 0.44 0.26172 0.2276 0.312 0.08563 0.0732 0.419 0.20819 0.1836 0.2797 0.9278 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J19 compound treatment -0.444 -0.62228 -0.5412 -0.455 -0.68137 -0.5827 -0.703 -0.91381 -0.8057 -1.1141 -0.9841 3614518 ACon1_000837 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2CO1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J20 compound treatment -0.516 -0.69428 -0.6038 -0.697 -0.92337 -0.7897 -0.835 -1.0458 -0.9221 -1.3369 -0.986 3558583 ACon1_000838 C/C=C(/C)\C(=O)OC1C(=C)C2CC31CCC4[C@](C)(CCC[C@]4(C)C3CC2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J21 mock treatment 0.326 0.14772 0.1285 0.437 0.21063 0.1801 0.321 0.11019 0.0972 0.2343 0.9695 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J22 mock treatment -0.465 -0.64328 -0.5595 -0.089 -0.31537 -0.2697 -0.471 -0.68181 -0.6011 -0.8258 -0.9554 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J23 compound treatment -0.486 -0.66428 -0.5777 -0.494 -0.72037 -0.6161 0.0 -0.21081 -0.1859 -0.7966 -0.9211 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 J24 compound treatment -0.213 -0.39128 -0.3403 -0.128 -0.35437 -0.3031 -0.344 -0.55481 -0.4892 -0.6539 -0.9781 3614523 ACon1_000840 COC1C(=O)Nc2ccc3C=CC(C)(CCC=C(C)C)Oc3c2C1(O)c4ccc(OC)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K01 compound treatment 0.0 -0.17828 -0.1551 -0.157 -0.38337 -0.3279 -0.826 -1.0368 -0.9141 -0.8066 -0.8202 3558362 ACon1_000841 CC(=CCC/C(=C/C(O)C/C(=C/C(O)CC(C)(O)C=C)/C)/C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K02 compound treatment 0.702 0.52372 0.4555 0.767 0.54063 0.4624 1.435 1.2242 0.8941 1.0461 0.9469 3558452 ACon1_000842 COc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K03 compound treatment -0.273 -0.45128 -0.3925 -0.275 -0.50137 -0.4288 -0.319 -0.52981 -0.4671 -0.7439 -0.9975 3558557 ACon1_000843 C/C(=C/COc1c(OC2OC(CO)C(O)C(O)C2O)ccc3ccc(=O)oc13)/CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K04 compound treatment 1.214 1.0357 0.8172 0.082 -0.14437 -0.1235 -0.089 -0.29981 -0.2643 0.2479 0.2857 3558485 ACon1_000844 CC1[C@H]2C[C@@H]3[C@@H](CC[C@@]3(C)O)C(=C)CC2OC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K05 compound treatment 0.314 0.13572 0.118 0.239 0.01263 0.0108 -0.448 -0.65881 -0.5809 -0.261 -0.4402 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K06 compound treatment -0.351 -0.52928 -0.4603 -0.784 -1.0104 -0.8641 -0.876 -1.0868 -0.9582 -1.3179 -0.962 3614529 ACon1_000846 COc1ccc2C(=O)[C@]3(O)[C@@H](COc4cc5OCOc5cc43)Oc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K07 mock treatment -0.47 -0.64828 -0.5638 -0.099 -0.32537 -0.2783 -0.6 -0.81081 -0.7149 -0.8989 -0.9442 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K08 mock treatment -0.924 -1.1023 -0.9587 0.071 -0.15537 -0.1329 -0.608 -0.81881 -0.7219 -1.047 -0.8671 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K09 compound treatment -0.227 -0.40528 -0.3525 -0.099 -0.32537 -0.2783 -0.433 -0.64381 -0.5676 -0.6919 -0.9559 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K10 compound treatment -0.578 -0.75628 -0.6577 -0.732 -0.95837 -0.8196 -0.432 -0.64281 -0.5668 -1.1802 -0.9884 3554481 ACon1_000848 CN1C(=O)[C@@]2(Cc3ccccc3)SSS[C@]1(CO)C(=O)N2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K11 compound treatment -0.933 -1.1113 -0.9665 -1.407 -1.6334 -1.3969 -1.706 -1.9168 -1.69 -2.3402 -0.9767 3614533 ACon1_000849 CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K12 compound treatment -0.923 -1.1013 -0.9578 -0.5 -0.72637 -0.6212 -0.75 -0.96081 -0.8471 -1.4007 -0.9853 3558064 ACon1_000850 COc1cc2oc(cc(=O)c2c(O)c1OC)c3ccc(O)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K13 compound treatment 0.142 -0.036282 -0.0316 0.108 -0.11837 -0.1012 0.314 0.10319 0.091 -0.0241 -0.1727 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K14 compound treatment 0.908 0.72972 0.6346 0.714 0.48763 0.417 0.562 0.35119 0.3096 0.786 0.9584 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K15 mock treatment 0.278 0.099718 0.0867 0.145 -0.08137 -0.0696 0.659 0.44819 0.3952 0.238 0.5799 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K16 mock treatment 0.08 -0.098282 -0.0855 -0.183 -0.40937 -0.3501 -0.036 -0.24681 -0.2176 -0.3771 -0.8958 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K17 compound treatment -0.777 -0.95528 -0.8308 -0.974 -1.2004 -1.0266 -0.992 -1.2028 -1.0605 -1.6846 -0.9946 3558293 ACon1_000853 CC(C)c1cc2CCC3C(C)(CO)C[C@H](O)C[C@]3(C)c2cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K18 compound treatment 0.257 0.078718 0.0685 0.433 0.20663 0.1767 0.679 0.46819 0.4128 0.3799 0.8363 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K19 compound treatment -2.336 -2.5143 -2.1867 -2.75 -2.9764 -2.5455 -2.343 -2.5538 -2.2516 -4.0321 -0.9978 3553957 ACon1_000855 CC1C(OC(=O)C)C(OC(=O)C)C2=C(CCCC2(C)C)C1(C)CCC(C)(O)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K20 compound treatment 0.028 -0.15028 -0.1307 0.172 -0.05437 -0.0465 -0.304 -0.51481 -0.4539 -0.3644 -0.7677 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K21 compound treatment -0.847 -1.0253 -0.8917 -0.95 -1.1764 -1.0061 -0.978 -1.1888 -1.0481 -1.7008 -0.9977 3558329 ACon1_000857 COc1c(O)cc(CCc2cc(O)cc(O)c2)cc1CC(O)C(=C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K22 compound treatment -2.2 -2.3783 -2.0684 -1.956 -2.1824 -1.8664 -1.681 -1.8918 -1.668 -3.2348 -0.9962 3553545 ACon1_000858 CC(C)C(OC(=O)C)c1nc2ccccc2c(=O)n1C3CC4(OC3=O)C5N(O)C(C)(C)C(=O)N5c6ccccc64 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K23 mock treatment -0.606 -0.78428 -0.6821 -0.897 -1.1234 -0.9607 -0.337 -0.54781 -0.483 -1.2273 -0.9638 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 K24 mock treatment -0.474 -0.65228 -0.5673 -0.424 -0.65037 -0.5562 -0.149 -0.35981 -0.3172 -0.8318 -0.9723 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L01 compound treatment 0.023 -0.15528 -0.1351 0.217 -0.00937 -0.008 0.048 -0.16281 -0.1435 -0.1655 -0.8389 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L02 compound treatment 0.957 0.77872 0.6773 0.755 0.52863 0.4521 0.41 0.19919 0.1756 0.7534 0.9045 3558654 ACon1_000860 COc1cc(/C=C/C(=O)CC(=O)\C=C\c2ccc(O)c(O)c2)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L03 compound treatment 0.694 0.51572 0.4485 1.267 1.0406 0.7893 0.81 0.59919 0.5283 1.0197 0.9708 3558666 ACon1_000861 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)C(=C)[C@H]1CCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L04 compound treatment -0.164 -0.34228 -0.2977 0.415 0.18863 0.1613 -0.042 -0.25281 -0.2229 -0.2074 -0.5117 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L05 compound treatment -1.292 -1.4703 -1.2787 -0.345 -0.57137 -0.4886 -0.933 -1.1438 -1.0085 -1.6026 -0.9426 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L06 compound treatment -1.239 -1.4173 -1.2326 -1.212 -1.4384 -1.2301 -1.2 -1.4108 -1.2439 -2.14 -1.0 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L07 mock treatment 0.122 -0.056282 -0.0489 0.221 -0.00537 -0.0046 0.299 0.088193 0.0778 0.014 0.152 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L08 mock treatment -0.101 -0.27928 -0.2429 0.171 -0.05537 -0.0474 0.206 -0.004807 -0.0042 -0.17 -0.6869 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L09 compound treatment 0.238 0.059718 0.0519 0.019 -0.20737 -0.1773 0.484 0.27319 0.2409 0.0667 0.2196 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L10 compound treatment -1.479 -1.6573 -1.4414 -0.67 -0.89637 -0.7666 -0.568 -0.77881 -0.6867 -1.6712 -0.9436 3558492 ACon1_000866 COc1cc(CC2COC(C2COC(=O)C)c3ccc(O)c(OC)c3)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L11 compound treatment 0.323 0.14472 0.1259 -0.766 -0.99237 -0.8487 0.385 0.17419 0.1536 -0.3287 -0.3771 3614544 ACon1_000867 CC1CCC/C=C/2\C3C(OC(=C3C(=O)O1)\C=C\C=C\C=C\C(=O)O)C=CC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L12 compound treatment -0.392 -0.57028 -0.496 -0.127 -0.35337 -0.3022 -0.009 -0.21981 -0.1938 -0.5727 -0.9354 3554712 ACon1_000868 COC(=O)c1cc(OC)cc(O)c1C(=O)c2c(O)cc(C)cc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L13 compound treatment 0.313 0.13472 0.1172 0.328 0.10163 0.0869 0.603 0.39219 0.3458 0.3175 0.8459 3559773 ACon1_000869 COc1cc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)cc(OC)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L14 compound treatment -0.17 -0.34828 -0.3029 -0.344 -0.57037 -0.4878 -0.339 -0.54981 -0.4848 -0.7364 -0.9799 3558463 ACon1_000870 CC(C)c1cc2C3OC(=O)[C@@]4(CCCC(C)(C)C4[C@H]3O)c2c(O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L15 mock treatment 0.218 0.039718 0.0345 0.505 0.27863 0.2383 0.545 0.33419 0.2947 0.3276 0.861 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L16 mock treatment -0.281 -0.45928 -0.3994 -0.845 -1.0714 -0.9163 -0.255 -0.46581 -0.4107 -0.9967 -0.9224 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L17 compound treatment -0.398 -0.57628 -0.5012 -0.42 -0.64637 -0.5528 -0.446 -0.65681 -0.5791 -0.9429 -0.9982 3555854 ACon1_000871 OC(=O)CCC1OC(=O)C(=C1c2ccccc2)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L18 compound treatment -1.177 -1.3553 -1.1787 -1.293 -1.5194 -1.2994 -1.355 -1.5658 -1.3805 -2.2278 -0.9979 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L19 compound treatment -0.833 -1.0113 -0.8795 -1.056 -1.2824 -1.0967 -0.978 -1.1888 -1.0481 -1.7461 -0.9958 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L20 compound treatment -1.076 -1.2543 -1.0909 -1.081 -1.3074 -1.1181 -0.956 -1.1668 -1.0288 -1.8693 -0.9994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L21 compound treatment -0.686 -0.86428 -0.7517 -1.009 -1.2354 -1.0565 -0.346 -0.55681 -0.4909 -1.3274 -0.9574 3554505 ACon1_000875 CO[C@@H]1C[C@]2(CC=C)[C@@H](C)[C@@H](OC2=C(OC)C1=O)c3cc4OCOc4c(OC)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L22 compound treatment 1.102 0.92372 0.7659 0.867 0.64063 0.5479 0.95 0.73919 0.6517 1.1348 0.9909 3558750 ACon1_000876 CC(=CCCC(=CCCC(=CC1C(O)C=C(C)C1=O)C)C(=O)O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L23 mock treatment 0.108 -0.070282 -0.0611 0.53 0.30363 0.2597 1.141 0.93019 0.7683 0.5582 0.6864 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 L24 mock treatment 0.078 -0.10028 -0.0872 0.14 -0.08637 -0.0739 0.107 -0.10381 -0.0915 -0.1458 -0.996 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M01 compound treatment 0.0 -0.17828 -0.1551 -0.897 -1.1234 -0.9607 -0.539 -0.74981 -0.6611 -1.0259 -0.872 2112282 ACon1_000877 CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M02 compound treatment 0.105 -0.073282 -0.0637 -0.325 -0.55137 -0.4715 0.132 -0.078807 -0.0695 -0.3492 -0.7261 3558453 ACon1_000878 COc1cc(ccc1O)c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M03 compound treatment -0.106 -0.28428 -0.2472 -0.173 -0.39937 -0.3415 -0.06 -0.27081 -0.2388 -0.4778 -0.986 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M04 compound treatment -0.669 -0.84728 -0.7369 -0.808 -1.0344 -0.8846 -0.585 -0.79581 -0.7016 -1.3413 -0.9948 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M05 compound treatment -0.418 -0.59628 -0.5186 -0.473 -0.69937 -0.5981 -0.598 -0.80881 -0.7131 -1.0564 -0.9915 3553941 ACon1_000881 CC1=CC2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)(C43CO4)[C@@]2(CO)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M06 compound treatment -1.389 -1.5673 -1.3631 -2.098 -2.3244 -1.9879 -1.378 -1.5888 -1.4008 -2.7434 -0.9841 3559292 ACon1_000882 CO[C@H]1C[C@@H](Oc2c(CC=C(C)C)c(OC)cc(OC)c12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M07 compound treatment -1.291 -1.4693 -1.2779 -1.357 -1.5834 -1.3541 -1.31 -1.5208 -1.3409 -2.2937 -0.9997 3557952 ACon1_000883 COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M08 compound treatment -1.5 -1.6783 -1.4596 -0.71 -0.93637 -0.8008 -0.892 -1.1028 -0.9723 -1.8664 -0.9681 3554197 ACon1_000884 CCC1(C)C(O)C2=COC(=C(C)C2=CC1=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M09 mock treatment -0.609 -0.78728 -0.6847 -0.566 -0.79237 -0.6777 -0.223 -0.43381 -0.3825 -1.0074 -0.9719 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M10 mock treatment 0.0 -0.17828 -0.1551 0.441 0.21463 0.1836 0.048 -0.16281 -0.1435 -0.0664 -0.2373 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M11 compound treatment -1.949 -2.1273 -1.8501 -1.426 -1.6524 -1.4131 -1.735 -1.9458 -1.7156 -2.8745 -0.994 3553758 ACon1_000885 CC(O)CCCC1Cc2cccc(O)c2C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M12 compound treatment -1.979 -2.1573 -1.8762 -1.734 -1.9604 -1.6766 -1.819 -2.0298 -1.7896 -3.0844 -0.9989 3554988 ACon1_000886 COc1cc(O)c2c(=O)oc3c(O)c(OC)cc(C)c3c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M13 mock treatment 0.208 0.029718 0.0258 0.027 -0.19937 -0.1705 -0.026 -0.23681 -0.2088 -0.2041 -0.7536 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M14 mock treatment 0.023 -0.15528 -0.1351 0.115 -0.11137 -0.0952 0.031 -0.17981 -0.1585 -0.2245 -0.9803 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M15 compound treatment 0.012 -0.16628 -0.1446 0.278 0.05163 0.0442 0.086 -0.12481 -0.11 -0.1215 -0.6499 3614568 ACon1_000887 CC1OC(OC(=O)C2=CC3CC(C)(C)CC34C2CC(=O)OC4C)C(O)C(O)C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M16 compound treatment -0.051 -0.22928 -0.1994 0.899 0.67263 0.5752 0.489 0.27819 0.2453 0.3586 0.5463 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M17 compound treatment 0.763 0.58472 0.5085 0.785 0.55863 0.4778 1.022 0.81119 0.7077 0.978 0.9841 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M18 compound treatment -1.55 -1.7283 -1.5031 -2.036 -2.2624 -1.9348 -1.038 -1.2488 -1.1011 -2.6206 -0.9756 3557955 ACon1_000890 CC(O)CCCCCCCCCC(Cc1cc(O)cc(O)c1)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M19 compound treatment -0.404 -0.58228 -0.5064 -0.512 -0.73837 -0.6315 -0.195 -0.40581 -0.3578 -0.8635 -0.9757 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M20 compound treatment -0.898 -1.0763 -0.9361 -0.911 -1.1374 -0.9727 -0.989 -1.1998 -1.0578 -1.7128 -0.9987 3554267 ACon1_000892 CCCCCC(O)C1OC(=O)CCC(O)C(O)/C=C/C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M21 compound treatment -0.461 -0.63928 -0.556 -0.216 -0.44237 -0.3783 -0.418 -0.62881 -0.5544 -0.8595 -0.9862 3558351 ACon1_000893 Cc1cc(O)c2C(=O)c3c(O)cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc3C(=O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M22 compound treatment 0.5 0.32172 0.2798 0.411 0.18463 0.1579 0.16 -0.050807 -0.0448 0.2268 0.6993 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M23 compound treatment 0.171 -0.0072825 -0.0063 0.171 -0.05537 -0.0474 -0.206 -0.41681 -0.3675 -0.2432 -0.6562 3558422 ACon1_000895 CC(=O)OC1C(=C)C2C[C@]31CCC4[C@@](C)(CCC[C@@]4(C)C3CC2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 M24 compound treatment -1.141 -1.3193 -1.1474 -1.123 -1.3494 -1.154 -1.209 -1.4198 -1.2518 -2.0515 -0.9992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N01 compound treatment 0.507 0.32872 0.2859 -0.011 -0.23737 -0.203 0.325 0.11419 0.1007 0.106 0.2905 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N02 compound treatment 0.459 0.28072 0.2441 0.494 0.26763 0.2289 0.569 0.35819 0.3158 0.4554 0.9898 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N03 compound treatment 0.212 0.033718 0.0293 0.468 0.24163 0.2066 0.953 0.74219 0.6544 0.514 0.7484 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N04 compound treatment 0.453 0.27472 0.2389 1.931 1.7046 1.0121 1.034 0.82319 0.7141 1.1346 0.8994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N05 compound treatment -0.096 -0.27428 -0.2385 0.977 0.75063 0.642 0.337 0.12619 0.1113 0.2971 0.4283 3614580 ACon1_000901 CC1=CCC2C(C)(CO)CCCC2(C)C1CC34OC4C(O)C(=CC3O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N06 compound treatment 0.063 -0.11528 -0.1003 0.708 0.48163 0.4119 0.62 0.40919 0.3608 0.3882 0.6974 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N07 compound treatment -0.179 -0.35728 -0.3107 -0.087 -0.31337 -0.268 0.264 0.053193 0.0469 -0.3071 -0.7435 3557311 ACon1_000903 CC(C)CCC(O)C1CC(CO)OC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N08 compound treatment -0.576 -0.75428 -0.656 -0.546 -0.77237 -0.6605 -0.578 -0.78881 -0.6955 -1.1616 -0.9997 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N09 mock treatment 0.45 0.27172 0.2363 0.773 0.54663 0.4675 0.709 0.49819 0.4392 0.6599 0.9654 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N10 mock treatment 0.076 -0.10228 -0.089 -0.184 -0.41037 -0.351 -0.255 -0.46581 -0.4107 -0.4911 -0.897 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N11 compound treatment -0.339 -0.51728 -0.4499 -0.463 -0.68937 -0.5896 -0.034 -0.24481 -0.2158 -0.7247 -0.9383 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N12 compound treatment 0.019 -0.15928 -0.1385 -0.091 -0.31737 -0.2714 -0.589 -0.79981 -0.7052 -0.6438 -0.8381 3558740 ACon1_000906 COc1ccc(cc1)c2oc3cc(OC)cc(O)c3c(=O)c2OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N13 mock treatment 0.61 0.43172 0.3755 0.643 0.41663 0.3563 0.572 0.36119 0.3185 0.6064 0.9977 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N14 mock treatment 0.051 -0.12728 -0.1107 0.411 0.18463 0.1579 0.097 -0.11381 -0.1003 -0.0307 -0.1411 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N15 compound treatment 1.217 1.0387 0.8185 1.231 1.0046 0.7738 0.973 0.76219 0.672 1.3073 0.9967 3559368 ACon1_000907 CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(CO)C5CCC43C)C12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N16 compound treatment 0.084 -0.094282 -0.082 -0.526 -0.75237 -0.6434 0.237 0.026193 0.0231 -0.4055 -0.6248 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N17 compound treatment 0.938 0.75972 0.6607 0.794 0.56763 0.4854 0.893 0.68219 0.6015 1.009 0.9923 3553640 ACon1_000909 CC(C)Cc1cnc(CCC(=O)N)c(=O)[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N18 compound treatment 0.124 -0.054282 -0.0472 -0.117 -0.34337 -0.2937 0.27 0.059193 0.0522 -0.1667 -0.5519 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N19 compound treatment 0.663 0.48472 0.4216 0.648 0.42163 0.3606 0.846 0.63519 0.56 0.7749 0.983 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N20 compound treatment -1.145 -1.3233 -1.1509 -1.278 -1.5044 -1.2866 -0.952 -1.1628 -1.0252 -1.9992 -0.9958 3558712 ACon1_000912 CC(C)C(=O)OC/C(=C/CCC(=C)C1CC=C(COC(=O)C(C)C)C(O)C1)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N21 compound treatment 0.284 0.10572 0.0919 0.935 0.70863 0.606 0.868 0.65719 0.5794 0.7375 0.8744 3614600 ACon1_000913 CC(CCO)/C=C(\C)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N22 compound treatment 0.84 0.66172 0.5755 0.753 0.52663 0.4504 0.779 0.56819 0.501 0.8815 0.9949 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N23 compound treatment 0.071 -0.10728 -0.0933 0.049 -0.17737 -0.1517 -0.154 -0.36481 -0.3216 -0.3271 -0.8898 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 N24 compound treatment -0.16 -0.33828 -0.2942 -0.15 -0.37637 -0.3219 -0.16 -0.37081 -0.3269 -0.5445 -0.999 3557301 ACon1_000916 CC(OC(=O)c1cccc(O)c1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O01 compound treatment 0.572 0.39372 0.3424 0.399 0.17263 0.1476 0.583 0.37219 0.3282 0.4724 0.951 3557296 ACon1_000917 C[C@@H]1Cc2c(O)c(O)cc(O)c2C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O02 compound treatment -0.078 -0.25628 -0.2229 2.581 2.3546 1.1557 2.32 2.1092 1.1468 1.2006 0.7306 3497202 ACon1_000918 CC(=CCO)CCC1C(C)(O)CCC2C(C)(C)CCCC12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O03 compound treatment 0.029 -0.14928 -0.1298 0.559 0.33263 0.2845 -0.233 -0.44381 -0.3913 -0.1366 -0.2728 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O04 compound treatment 0.5 0.32172 0.2798 -0.621 -0.84737 -0.7247 -0.189 -0.39981 -0.3525 -0.4604 -0.5397 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O05 compound treatment 0.481 0.30272 0.2633 0.249 0.02263 0.0194 -0.081 -0.29181 -0.2573 0.0146 0.0397 1045397 ACon1_000921 COc1ccc(cc1OC)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O06 compound treatment -0.243 -0.42128 -0.3664 -0.537 -0.76337 -0.6529 0.183 -0.027807 -0.0245 -0.6026 -0.8045 1046376 ACon1_000922 COc1c(O)c2c(=O)cc(oc2c(OC)c1OC)c3ccc(O)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O07 compound treatment -0.347 -0.52528 -0.4568 -0.68 -0.90637 -0.7751 -0.356 -0.56681 -0.4997 -0.9998 -0.9714 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O08 compound treatment -0.503 -0.68128 -0.5925 0.087 -0.13937 -0.1192 -0.376 -0.58681 -0.5174 -0.7096 -0.8919 3554706 ACon1_000924 COC(=O)c1cc(O)cc(OC)c1C(=O)c2c(O)cc(C)cc2OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O09 compound treatment -0.591 -0.76928 -0.6691 0.137 -0.08937 -0.0764 -1.181 -1.3918 -1.2271 -1.1389 -0.8136 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O10 compound treatment -0.66 -0.83828 -0.7291 -0.069 -0.29537 -0.2526 -0.193 -0.40381 -0.356 -0.7723 -0.9089 3558809 ACon1_000926 CC(C)(O)[C@@H]1Cc2cc3cc(c(=O)oc3cc2O1)C(C)(C)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O11 mock treatment -0.983 -1.1613 -1.01 -1.086 -1.3124 -1.1224 -0.794 -1.0048 -0.8859 -1.7426 -0.9954 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O12 mock treatment -0.298 -0.47628 -0.4142 -0.471 -0.69737 -0.5964 -0.115 -0.32581 -0.2873 -0.7493 -0.9596 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O13 compound treatment 0.688 0.50972 0.4433 0.691 0.46463 0.3974 0.897 0.68619 0.605 0.8347 0.9834 3553125 ACon1_000927 C[C@H]1CC(O)C23COC(=O)[C@@H]3CCC[C@@H]2[C@]41C[C@H](OC4=O)c5ccoc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O14 compound treatment 1.108 0.92972 0.7688 0.932 0.70563 0.6035 1.69 1.4792 0.9825 1.3595 0.981 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O15 compound treatment 1.07 0.89172 0.7504 1.213 0.98663 0.7658 1.195 0.98419 0.7937 1.3336 0.9997 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O16 compound treatment 1.24 1.0617 0.8284 0.657 0.43063 0.3683 1.051 0.84019 0.7231 1.1084 0.9558 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O17 compound treatment 0.703 0.52472 0.4564 1.035 0.80863 0.6801 0.968 0.75719 0.6676 1.0416 0.9857 3557287 ACon1_000931 CCCC1CCC(C(=C)C(=O)O)C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O18 compound treatment 0.071 -0.10728 -0.0933 1.157 0.93063 0.7403 1.63 1.4192 0.9631 0.9296 0.763 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O19 compound treatment 0.192 0.013718 0.0119 0.052 -0.17437 -0.1491 0.219 0.008193 0.0072 -0.075 -0.501 1062453 ACon1_000933 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O20 compound treatment 0.016 -0.16228 -0.1411 0.265 0.03863 0.033 -0.232 -0.44281 -0.3904 -0.2878 -0.6911 3557279 ACon1_000934 COC1=CC(=O)C[C@@H](C)[C@@]21Oc3cc(OC)cc(OC)c3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O21 compound treatment 0.404 0.22572 0.1963 0.348 0.12163 0.104 0.261 0.050193 0.0443 0.1989 0.8782 3558330 ACon1_000935 CC(C)(O)C1Cc2cc(CCc3cc(O)cc(O)c3)ccc2O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O22 compound treatment -0.691 -0.86928 -0.756 -1.098 -1.3244 -1.1326 -1.193 -1.4038 -1.2377 -1.805 -0.9809 3553357 ACon1_000936 CC(=O)OC/C/1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O23 compound treatment -1.262 -1.4403 -1.2526 -1.151 -1.3774 -1.178 -1.049 -1.2598 -1.1107 -2.0446 -0.9988 3558425 ACon1_000937 COc1cc(/C=C/C(=O)OCc2ccccc2)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 O24 compound treatment -1.056 -1.2343 -1.0735 -0.263 -0.48937 -0.4185 -1.476 -1.6868 -1.4872 -1.7201 -0.9143 3555971 ACon1_000938 OCCC(CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P01 compound treatment 0.803 0.62472 0.5433 0.842 0.61563 0.5265 -0.179 -0.38981 -0.3437 0.4192 0.5045 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P02 compound treatment -0.304 -0.48228 -0.4194 -0.613 -0.83937 -0.7178 -0.322 -0.53281 -0.4698 -0.9278 -0.9716 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P03 compound treatment 1.822 1.6437 1.0289 1.0 0.77363 0.6616 2.0 1.7892 1.0712 1.5945 0.9806 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P04 compound treatment -0.165 -0.34328 -0.2986 -0.649 -0.87537 -0.7486 -0.065 -0.27581 -0.2432 -0.745 -0.8849 3554701 ACon1_000942 COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P05 compound treatment -0.031 -0.20928 -0.182 -0.807 -1.0334 -0.8838 -0.141 -0.35181 -0.3102 -0.7944 -0.8326 3614622 ACon1_000943 CC1=CCC2C(C)(CCCC2(C)C1CC34OC4C(O)C(=C)C(O)C3O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P06 compound treatment -0.744 -0.92228 -0.8021 -1.487 -1.7134 -1.4653 -1.039 -1.2498 -1.1019 -1.9453 -0.9721 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P07 compound treatment -1.687 -1.8653 -1.6223 -0.951 -1.1774 -1.0069 -1.414 -1.6248 -1.4326 -2.345 -0.9824 3553189 ACon1_000945 CC(=CCC/C(=C\CC\C(=C\CC\C(=C\CO)\CO)\C)/C(=O)O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P08 compound treatment -1.28 -1.4583 -1.2683 -0.822 -1.0484 -0.8966 -1.227 -1.4378 -1.2677 -1.9818 -0.9885 3554753 ACon1_000946 COc1c(C)cc(C(=O)/C=C/c2ccccc2)c(O)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P09 compound treatment -2.162 -2.3403 -2.0354 -1.301 -1.5274 -1.3062 -1.353 -1.5638 -1.3788 -2.7253 -0.979 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P10 compound treatment -0.343 -0.52128 -0.4534 -0.767 -0.99337 -0.8496 -0.619 -0.82981 -0.7316 -1.1746 -0.9713 3558180 ACon1_000948 COc1cc(CCCO)cc2[C@@H](CO)[C@@H](Oc21)c3ccc(OC)c(OC)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P11 mock treatment -0.006 -0.18428 -0.1603 0.146 -0.08037 -0.0687 0.528 0.31719 0.2797 0.0292 0.0887 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P12 mock treatment -0.404 -0.58228 -0.5064 -0.25 -0.47637 -0.4074 0.0 -0.21081 -0.1859 -0.6349 -0.9392 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P13 compound treatment 0.388 0.20972 0.1824 0.385 0.15863 0.1357 0.526 0.31519 0.2779 0.3441 0.9584 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P14 compound treatment 2.123 1.9447 1.1054 0.783 0.55663 0.476 0.681 0.47019 0.4146 1.1524 0.9053 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P15 compound treatment 2.288 2.1097 1.142 2.2 1.9736 1.0779 2.511 2.3002 1.1859 1.9664 0.9992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P16 compound treatment -0.299 -0.47728 -0.4151 -0.277 -0.50337 -0.4305 0.056 -0.15481 -0.1365 -0.567 -0.9244 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P17 compound treatment 1.438 1.2597 0.9065 0.982 0.75563 0.6462 1.333 1.1222 0.8538 1.3894 0.9903 3558567 ACon1_000953 CC1=C(CCC2=CC(=O)OC2O)[C@@]3(C)CCC[C@@]4(C)[C@@H]3C(OC4=O)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P18 compound treatment 0.444 0.26572 0.2311 0.819 0.59263 0.5068 0.824 0.61319 0.5406 0.7382 0.951 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P19 compound treatment 0.309 0.13072 0.1137 0.326 0.09963 0.0852 -0.193 -0.40381 -0.356 -0.0907 -0.2367 3614634 ACon1_000955 CC(C)C1NC(=O)C(CC2(O)C3NC(Cc4ccccc4)C(=O)N3c5ccccc52)NC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P20 compound treatment -0.335 -0.51328 -0.4464 -0.578 -0.80437 -0.6879 -0.458 -0.66881 -0.5897 -0.9954 -0.9854 3551644 ACon1_000956 CC1Oc2c3C=CC(C)(C)Oc3c4c(cc(=O)oc4c2C(=O)C1C)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P21 compound treatment -0.259 -0.43728 -0.3803 -0.184 -0.41037 -0.351 -0.423 -0.63381 -0.5588 -0.7448 -0.9779 3554485 ACon1_000957 CN1C(=O)c2ccccc2NC(=O)[C@@]31O[C@@H]3c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P22 compound treatment -0.286 -0.46428 -0.4038 -0.275 -0.50137 -0.4288 -0.217 -0.42781 -0.3772 -0.6985 -0.9986 3554963 ACon1_000958 COc1cc(O)c(C(=O)O)c(c1)c2c(C)cc(oc2=O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P23 compound treatment -0.047 -0.22528 -0.1959 0.063 -0.16337 -0.1397 0.511 0.30019 0.2647 -0.041 -0.1145 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2292 P24 compound treatment -0.261 -0.43928 -0.382 -0.208 -0.43437 -0.3715 0.129 -0.081807 -0.0721 -0.4767 -0.8865 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A01 compound treatment 0.684 0.50572 0.4398 3.18 2.9536 1.2517 3.102 2.8912 1.2859 1.719 0.9304 3555976 ACon1_001281 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A02 compound treatment 2.19 2.0117 1.1207 4.306 4.0796 1.3786 4.362 4.1512 1.4318 2.2696 0.9947 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A03 compound treatment 0.632 0.45372 0.3946 1.625 1.3986 0.9223 1.624 1.4132 0.9611 1.3152 0.9467 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A04 compound treatment -0.328 -0.50628 -0.4403 -1.115 -1.3414 -1.1472 -0.753 -0.96381 -0.8498 -1.4072 -0.9419 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A05 compound treatment 1.533 1.3547 0.9399 1.494 1.2676 0.8777 1.953 1.7422 1.0588 1.6608 0.9969 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A06 compound treatment -0.231 -0.40928 -0.356 -0.509 -0.73537 -0.6289 -0.374 -0.58481 -0.5156 -0.8663 -0.9758 3559109 ACon1_001286 COc1c(O)c(O)cc2ccc3cccc(O)c3c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A07 compound treatment -0.289 -0.46728 -0.4064 -0.079 -0.30537 -0.2612 -0.286 -0.49681 -0.438 -0.6383 -0.9789 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A08 compound treatment -0.92 -1.0983 -0.9552 -0.854 -1.0804 -0.924 -0.711 -0.92181 -0.8127 -1.5542 -0.9977 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A09 compound treatment -0.688 -0.86628 -0.7534 -0.618 -0.84437 -0.7221 -0.172 -0.38281 -0.3375 -1.0468 -0.9544 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A10 compound treatment 2.877 2.6987 1.2492 1.598 1.3716 0.9135 2.197 1.9862 1.1194 1.8949 0.9921 3559247 ACon1_001290 COc1c(C)c(O)c(C)c(O)c1C(=O)CCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A11 compound treatment 3.396 3.2177 1.3219 1.503 1.2766 0.8809 1.717 1.5062 0.9909 1.8439 0.9849 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A12 compound treatment 1.955 1.7767 1.0645 2.344 2.1176 1.1092 1.763 1.5522 1.005 1.8352 0.9992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A13 mock treatment 2.722 2.5437 1.2239 3.3 3.0736 1.268 2.203 1.9922 1.1207 2.0858 0.9987 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A14 mock treatment -0.288 -0.46628 -0.4055 -0.08 -0.30637 -0.262 -0.2 -0.41081 -0.3622 -0.5945 -0.985 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A15 compound treatment 1.753 1.5747 1.0092 1.977 1.7506 1.0241 0.464 0.25319 0.2232 1.3028 0.8954 2097145 ACon1_001293 COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)C(CC(C)C)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A16 compound treatment 2.184 2.0057 1.1193 0.585 0.35863 0.3067 2.043 1.8322 1.0822 1.4481 0.9126 3559137 ACon1_001294 O=C(CCc1ccccc1)/C=C/CCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A17 compound treatment 1.015 0.83672 0.7225 0.473 0.24663 0.2109 1.01 0.79919 0.7013 0.9438 0.9174 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A18 compound treatment -0.231 -0.40928 -0.356 -0.12 -0.34637 -0.2962 -0.193 -0.40381 -0.356 -0.5821 -0.9965 3559173 ACon1_001296 COc1cc(OC)c(cc1OC)C(O)C(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A19 compound treatment -0.095 -0.27328 -0.2377 0.223 -0.00337 -0.0029 0.24 0.029193 0.0257 -0.124 -0.5188 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A20 compound treatment -0.064 -0.24228 -0.2107 -0.008 -0.23437 -0.2004 0.064 -0.14681 -0.1294 -0.3121 -0.9805 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A21 compound treatment 1.551 1.3727 0.946 1.467 1.2406 0.868 1.402 1.1912 0.8814 1.5562 0.9993 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A22 compound treatment 3.11 2.9317 1.2839 2.333 2.1066 1.1069 2.03 1.8192 1.0789 2.0032 0.9969 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A23 compound treatment -0.108 -0.28628 -0.249 -0.149 -0.37537 -0.321 -0.067 -0.27781 -0.2449 -0.4705 -0.9918 2089505 ACon1_001301 Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 A24 compound treatment 1.032 0.85372 0.7313 1.187 0.96063 0.7541 1.066 0.85519 0.7309 1.2796 0.9999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B01 compound treatment 1.964 1.7857 1.0668 3.319 3.0926 1.2705 2.394 2.1832 1.1624 2.0206 0.9975 3553926 ACon1_001303 CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B02 compound treatment 2.084 1.9057 1.0963 0.536 0.30963 0.2648 3.097 2.8862 1.2852 1.5278 0.8935 3614774 ACon1_001304 CCCC(O)c1c(O)cccc1C(=O)CC(O)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B03 compound treatment 2.141 1.9627 1.1096 1.92 1.6936 1.0092 1.753 1.5422 1.002 1.8018 0.9989 3553162 ACon1_001305 C[C@H]1OC(=O)c2c(O)c(C(=O)O)c(O)c(C)c2[C@@H]1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B04 compound treatment 1.758 1.5797 1.0107 2.546 2.3196 1.1492 2.269 2.0582 1.1356 1.9027 0.9984 3614776 ACon1_001306 COc1ccc(/C=C/c2cc(OC)cc3OC(C)(C)CCc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B05 compound treatment 1.333 1.1547 0.8666 1.325 1.0986 0.8134 1.151 0.94019 0.7731 1.4163 0.9989 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B06 compound treatment 1.094 0.91572 0.7621 2.099 1.8726 1.0544 0.287 0.076193 0.0672 1.0876 0.8348 1032451 ACon1_001308 CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B07 compound treatment 2.041 1.8627 1.086 2.977 2.7506 1.2221 2.341 2.1302 1.1513 1.9972 0.9988 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B08 compound treatment 0.365 0.18672 0.1624 0.554 0.32763 0.2802 0.925 0.71419 0.6297 0.6191 0.8743 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B09 compound treatment 3.771 3.5927 1.3657 3.634 3.4076 1.3094 1.325 1.1142 0.8505 2.0355 0.9813 3614791 ACon1_001311 CCC(C)CCC(O)C1=C(C)C(O)OC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B10 compound treatment -0.394 -0.57228 -0.4977 1.588 1.3616 0.9102 2.466 2.2552 1.177 0.9177 0.5849 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B11 compound treatment 3.412 3.2337 1.3239 2.883 2.6566 1.2074 3.598 3.3872 1.3518 2.2419 0.9988 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B12 compound treatment 0.056 -0.12228 -0.1064 1.826 1.5996 0.9833 1.169 0.95819 0.7816 0.9576 0.7596 3614796 ACon1_001314 COc1c(C)c(OC/C=C(\C)/C(=O)OCC(O)C(O)C(O)C(O)CO)cc(CO)c1CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B13 mock treatment 0.268 0.089718 0.078 0.839 0.61263 0.5239 0.766 0.55519 0.4895 0.6302 0.8737 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B14 mock treatment 0.882 0.70372 0.612 0.974 0.74763 0.6394 0.973 0.76219 0.672 1.1105 0.9993 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B15 compound treatment 1.697 1.5187 0.9926 2.17 1.9436 1.0711 1.935 1.7242 1.054 1.8 0.9995 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B16 compound treatment -0.327 -0.50528 -0.4395 0.445 0.21863 0.187 2.103 1.8922 1.0971 0.4876 0.4075 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B17 compound treatment 0.908 0.72972 0.6346 1.294 1.0676 0.8007 1.511 1.3002 0.9222 1.3611 0.9889 3614807 ACon1_001317 COc1cc(c(OC)c2oc3cc(O)c(O)cc3c12)c4ccc(O)c(O)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B18 compound treatment 1.718 1.5397 0.9989 2.229 2.0026 1.0844 1.696 1.4852 0.9844 1.7711 0.9991 3614809 ACon1_001318 COc1ccc2nccc(C(O)C3CC4CC[N+]3([O-])CC4C=C)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B19 compound treatment 1.902 1.7237 1.0507 2.387 2.1606 1.1181 2.078 1.8672 1.0909 1.882 0.9997 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B20 compound treatment 0.054 -0.12428 -0.1081 0.171 -0.05537 -0.0474 -0.094 -0.30481 -0.2687 -0.2449 -0.8344 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B21 compound treatment 1.48 1.3017 0.9216 2.141 1.9146 1.0644 1.387 1.1762 0.8755 1.6521 0.9965 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B22 compound treatment 1.133 0.95472 0.7806 2.3 2.0736 1.0999 3.742 3.5312 1.3686 1.8759 0.9762 1099690 ACon1_001322 COC(=O)C12CC3CC(C(C)O)C2N(C3)CCc4c1[nH]c5ccc(OC)cc45 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B23 compound treatment 2.611 2.4327 1.2046 2.738 2.5116 1.1835 2.976 2.7652 1.2668 2.1102 0.9996 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 B24 compound treatment 0.981 0.80272 0.6981 4.314 4.0876 1.3793 2.777 2.5662 1.2344 1.9121 0.9665 3614822 ACon1_001324 COc1cc2CCN(C)C3(Cc4ccc5OCOc5c4C3O)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C01 compound treatment 2.874 2.6957 1.2487 1.419 1.1926 0.8502 3.643 3.4322 1.3572 1.9954 0.9826 3180147 ACon1_001325 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C02 compound treatment 0.761 0.58272 0.5068 0.15 -0.07637 -0.0653 1.593 1.3822 0.9507 0.8038 0.7447 3558915 ACon1_001326 Oc1ccc(cc1)C2Oc3cc(O)cc(O)c3C(=O)C2C4C(Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C03 compound treatment -0.388 -0.56628 -0.4925 -0.535 -0.76137 -0.6511 -0.368 -0.57881 -0.5103 -0.9549 -0.9918 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C04 compound treatment -0.187 -0.36528 -0.3177 0.908 0.68163 0.5829 0.33 0.11919 0.1051 0.2138 0.3181 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C05 compound treatment 0.535 0.35672 0.3102 1.484 1.2576 0.8742 1.089 0.87819 0.7426 1.1126 0.9363 3554661 ACon1_001329 COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C06 compound treatment -0.028 -0.20628 -0.1794 0.0 -0.22637 -0.1936 0.152 -0.058807 -0.0518 -0.2453 -0.9119 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C07 compound treatment 0.231 0.052718 0.0458 0.694 0.46763 0.3999 0.837 0.62619 0.5521 0.5761 0.8432 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C08 compound treatment -0.681 -0.85928 -0.7473 -0.007 -0.23337 -0.1996 -0.343 -0.55381 -0.4883 -0.8286 -0.9058 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C09 compound treatment 1.197 1.0187 0.8097 1.758 1.5316 0.9636 1.087 0.87619 0.7416 1.452 0.9939 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C10 compound treatment 1.262 1.0837 0.8377 0.868 0.64163 0.5487 1.069 0.85819 0.7324 1.2233 0.986 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C11 mock treatment -0.329 -0.50728 -0.4412 -0.611 -0.83737 -0.7161 -0.195 -0.40581 -0.3578 -0.8748 -0.957 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C12 mock treatment -0.624 -0.80228 -0.6978 -1.124 -1.3504 -1.1549 -0.771 -0.98181 -0.8656 -1.5694 -0.979 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C13 compound treatment 2.241 2.0627 1.1319 1.435 1.2086 0.8562 2.417 2.2062 1.1672 1.8217 0.9914 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C14 compound treatment 0.111 -0.067282 -0.0585 -0.581 -0.80737 -0.6905 0.377 0.16619 0.1465 -0.3478 -0.4911 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C15 mock treatment -0.392 -0.57028 -0.496 0.555 0.32863 0.2811 -0.16 -0.37081 -0.3269 -0.3128 -0.476 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C16 mock treatment 0.056 -0.12228 -0.1064 0.442 0.21563 0.1844 0.412 0.20119 0.1774 0.1475 0.5322 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C17 compound treatment 0.065 -0.11328 -0.0985 -0.234 -0.46037 -0.3937 0.728 0.51719 0.456 -0.0209 -0.0343 3555977 ACon1_001337 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C18 compound treatment 1.357 1.1787 0.876 1.613 1.3866 0.9184 1.085 0.87419 0.7406 1.4636 0.996 3559187 ACon1_001338 CC(C)C[C@@](O)(CC(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C19 compound treatment 1.278 1.0997 0.8443 1.614 1.3876 0.9187 1.451 1.2402 0.9001 1.5376 0.9994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C20 compound treatment 0.816 0.63772 0.5546 0.689 0.46263 0.3957 0.015 -0.19581 -0.1726 0.449 0.6388 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C21 compound treatment 0.579 0.40072 0.3485 1.532 1.3056 0.8911 1.246 1.0352 0.8167 1.1872 0.9437 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C22 compound treatment 0.167 -0.011282 -0.0098 -0.589 -0.81537 -0.6973 -0.374 -0.58481 -0.5156 -0.706 -0.814 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C23 compound treatment 1.375 1.1967 0.8829 1.575 1.3486 0.9058 0.841 0.63019 0.5556 1.3535 0.9797 3554240 ACon1_001343 CCCCC/C=C\C/C=C\C(O)CCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 C24 compound treatment 0.046 -0.13228 -0.115 0.139 -0.08737 -0.0747 -0.267 -0.47781 -0.4213 -0.3528 -0.7963 3555026 ACon1_001344 COc1cc2[C@@H]3CCN4CC=C[C@]56CC[C@H]3[C@]64N(C(=O)C5)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D01 compound treatment 1.238 1.0597 0.8275 0.852 0.62563 0.5351 2.604 2.3932 1.2036 1.4816 0.9525 3553596 ACon1_001345 CC(C)C1NC(=O)/C(=C/c2c[nH]cn2)/NC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D02 compound treatment 2.629 2.4507 1.2078 2.655 2.4286 1.1691 1.623 1.4122 0.9608 1.927 0.9953 3614835 ACon1_001346 OCc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D03 compound treatment 2.071 1.8927 1.0932 0.585 0.35863 0.3067 3.5 3.2892 1.3398 1.5818 0.9007 3559559 ACon1_001347 C[C@@H]1C2[C@@H](CC(C)C(=O)C/C=C(\C)/C[C@@H]2O)OC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D04 compound treatment 2.446 2.2677 1.174 2.066 1.8396 1.0465 3.816 3.6052 1.3769 2.0769 0.9936 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D05 compound treatment 3.198 3.0197 1.2961 4.557 4.3306 1.4006 2.122 1.9112 1.1017 2.193 0.9952 3614840 ACon1_001349 OCc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D06 compound treatment -0.008 -0.18628 -0.162 0.877 0.65063 0.5564 0.793 0.58219 0.5133 0.5241 0.6769 3614842 ACon1_001350 COc1cc(OC)c(CC=C(C)C)c(/C=C/c2ccc(OC)c(OC)c2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D07 compound treatment 1.68 1.5017 0.9874 1.824 1.5976 0.9827 1.782 1.5712 1.0107 1.721 0.9999 1054271 ACon1_001351 COc1ccc(cc1O)c2cc(=O)c3c(O)c(OC)c(OC)cc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D08 compound treatment 1.478 1.2997 0.9208 1.719 1.4926 0.9519 1.807 1.5962 1.0181 1.669 0.9991 3614846 ACon1_001352 CC/C=C/c1ccc(C)cc1\C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D09 compound treatment 0.06 -0.11828 -0.1029 0.13 -0.09637 -0.0824 0.0 -0.21081 -0.1859 -0.2143 -0.9404 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D10 compound treatment 1.717 1.5387 0.9986 1.319 1.0926 0.811 1.894 1.6832 1.0428 1.6468 0.9945 3614853 ACon1_001354 CCC(O)C(O)/C=C\C/C=C\CCCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D11 mock treatment 0.521 0.34272 0.2981 0.424 0.19763 0.169 0.369 0.15819 0.1395 0.3502 0.9466 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D12 mock treatment 0.202 0.023718 0.0206 -0.288 -0.51437 -0.4399 -0.025 -0.23581 -0.2079 -0.3621 -0.7435 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D13 compound treatment 1.069 0.89072 0.7499 1.14 0.91363 0.7323 0.902 0.69119 0.6094 1.2076 0.996 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D14 compound treatment 3.656 3.4777 1.3529 3.278 3.0516 1.2651 3.052 2.8412 1.2785 2.2496 0.9996 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D15 mock treatment 0.8 0.62172 0.5407 0.421 0.19463 0.1665 1.607 1.3962 0.9554 0.9599 0.8645 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D16 mock treatment 0.563 0.38472 0.3346 -0.059 -0.28537 -0.2441 -0.071 -0.28181 -0.2485 -0.0912 -0.1888 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D17 compound treatment 4.453 4.2747 1.4314 3.466 3.2396 1.2893 3.595 3.3842 1.3515 2.351 0.9991 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D18 compound treatment 0.907 0.72872 0.6338 1.568 1.3416 0.9034 0.768 0.55719 0.4913 1.1711 0.9695 1099692 ACon1_001358 CCC1C2N3CCC24C(=C(C1CC3)C(=O)OC)Nc5ccccc54 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D19 compound treatment 0.387 0.20872 0.1815 0.701 0.47463 0.4059 0.853 0.64219 0.5662 0.6661 0.9252 3614868 ACon1_001359 CCCCCCCCCC(O)C(C)C(O)C(CO)/C=C(\C)/C1=CC(=O)C(C)CO1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D20 compound treatment 3.16 2.9817 1.2909 4.3 4.0736 1.378 4.279 4.0682 1.4241 2.3631 0.9992 3614872 ACon1_001360 CCC1CC2CC3(C1N(CCc4c3[nH]c5ccc(OC)cc45)C2=O)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D21 compound treatment 2.169 1.9907 1.116 2.198 1.9716 1.0775 1.75 1.5392 1.0011 1.8444 0.999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D22 compound treatment 2.647 2.4687 1.211 1.976 1.7496 1.0239 2.058 1.8472 1.086 1.9173 0.9975 3614877 ACon1_001362 CC(C)C(NC=O)C(=O)N1CCC2Oc3ccc(/C=C\NC(=O)C(Cc4ccccc4)NC(=O)C21)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D23 compound treatment 0.07 -0.10828 -0.0942 0.105 -0.12137 -0.1038 0.168 -0.042807 -0.0377 -0.1361 -0.9376 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 D24 compound treatment 3.09 2.9117 1.281 2.35 2.1236 1.1105 2.98 2.7692 1.2675 2.1125 0.998 3614885 ACon1_001364 COc1ccc2[nH]c3C4CC/5C(CO)C(Cc3c2c1)[N+]4([O-])C\C5=C\C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E01 mock treatment 0.639 0.46072 0.4007 0.694 0.46763 0.3999 1.402 1.1912 0.8814 0.9711 0.927 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E02 mock treatment 0.418 0.23972 0.2085 0.326 0.09963 0.0852 0.34 0.12919 0.1139 0.2353 0.9324 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E03 compound treatment 0.851 0.67272 0.5851 1.675 1.4486 0.9383 0.359 0.14819 0.1307 0.9549 0.8577 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E04 compound treatment 0.532 0.35372 0.3076 -0.109 -0.33537 -0.2868 0.495 0.28419 0.2506 0.1567 0.32 3472823 ACon1_001366 COc1ccc(cc1)C(C)C(=O)c2ccc(O)cc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E05 compound treatment 1.662 1.4837 0.9818 1.214 0.98763 0.7662 1.411 1.2002 0.8849 1.5201 0.995 3554702 ACon1_001367 COC(=O)c1cc(O)cc(O)c1C(=O)c2c(O)c(Cl)c(C)c(Cl)c2OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E06 compound treatment -0.949 -1.1273 -0.9804 -0.929 -1.1554 -0.9881 -1.076 -1.2868 -1.1346 -1.7916 -0.9977 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E07 compound treatment 2.0 1.8217 1.0759 2.063 1.8366 1.0457 1.581 1.3702 0.9467 1.7714 0.9985 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E08 compound treatment -0.097 -0.27528 -0.2394 -0.504 -0.73037 -0.6246 -0.528 -0.73881 -0.6514 -0.8749 -0.9371 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E09 mock treatment 0.4 0.22172 0.1928 -0.466 -0.69237 -0.5921 0.267 0.056193 0.0495 -0.2019 -0.3232 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E10 mock treatment 0.468 0.28972 0.252 0.581 0.35463 0.3033 0.385 0.17419 0.1536 0.4092 0.9671 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E11 compound treatment -0.44 -0.61828 -0.5377 -0.096 -0.32237 -0.2757 -0.299 -0.50981 -0.4495 -0.7291 -0.9682 3554750 ACon1_001371 COC1=CC(=O)O[C@@H](CCc2ccc3OCOc3c2)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E12 compound treatment 1.797 1.6187 1.0219 2.26 2.0336 1.0913 2.144 1.9332 1.1069 1.8591 0.9994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E13 compound treatment 0.171 -0.0072825 -0.0063 1.628 1.4016 0.9233 2.053 1.8422 1.0847 1.1557 0.8113 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E14 compound treatment -0.479 -0.65728 -0.5716 -0.594 -0.82037 -0.7016 -0.734 -0.94481 -0.833 -1.2161 -0.9886 3558010 ACon1_001374 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2OC4OC(CO)C(O)C(O)C4O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E15 compound treatment 1.202 1.0237 0.8119 1.162 0.93563 0.7426 0.953 0.74219 0.6544 1.2753 0.9962 3554188 ACon1_001375 CCC(O)CC1CCC(O1)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E16 compound treatment -0.477 -0.65528 -0.5699 -0.771 -0.99737 -0.853 -0.392 -0.60281 -0.5315 -1.1284 -0.9766 3557363 ACon1_001376 CC1=CC2OC3[C@H](O)C[C@@](C)([C@@]43CO4)[C@@]2(CO)[C@H](O)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E17 mock treatment -0.066 -0.24428 -0.2125 -0.545 -0.77137 -0.6597 -0.212 -0.42281 -0.3728 -0.7188 -0.9133 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E18 mock treatment -0.709 -0.88728 -0.7717 -0.26 -0.48637 -0.416 -1.209 -1.4198 -1.2518 -1.4084 -0.9216 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E19 compound treatment 1.621 1.4427 0.9689 1.645 1.4186 0.9288 1.763 1.5522 1.005 1.6759 0.9995 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E20 compound treatment 0.562 0.38372 0.3337 0.466 0.23963 0.2049 0.903 0.69219 0.6103 0.6633 0.9148 3557369 ACon1_001378 CC1(C[C@@H](O)[C@H]2C3[C@H]1O)C2(C)CCC[C@]3(C)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E21 compound treatment 1.31 1.1317 0.8574 1.187 0.96063 0.7541 1.389 1.1782 0.8763 1.4363 0.9979 3553566 ACon1_001379 CC(C)c1cc2CCC3C(C)(COC(=O)C)C[C@H](O)C[C@]3(C)c2cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E22 compound treatment 3.616 3.4377 1.3484 3.279 3.0526 1.2652 3.774 3.5632 1.3723 2.3012 0.9994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E23 compound treatment 1.084 0.90572 0.7572 1.195 0.96863 0.7577 1.17 0.95919 0.7821 1.3262 0.9999 3553861 ACon1_001381 CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C3COC(=O)[C@@]32O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 E24 compound treatment -0.411 -0.58928 -0.5125 -0.093 -0.31937 -0.2731 -0.459 -0.66981 -0.5906 -0.7945 -0.9593 3557439 ACon1_001382 OC(=O)C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F01 mock treatment 0.303 0.12472 0.1085 1.125 0.89863 0.7251 1.171 0.96019 0.7826 0.9331 0.8701 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F02 mock treatment 0.368 0.18972 0.165 0.205 -0.02137 -0.0183 0.094 -0.11681 -0.103 0.0253 0.1293 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F03 compound treatment 2.649 2.4707 1.2114 3.062 2.8356 1.2348 3.64 3.4292 1.3568 2.1956 0.9987 3559574 ACon1_001383 C[C@H]1CC[C@H](CC2=C(C)C(=O)C[C@@H]12)C(=C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F04 compound treatment 2.5 2.3217 1.1843 1.805 1.5786 0.9773 2.604 2.3932 1.2036 1.9429 0.9959 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F05 compound treatment 0.384 0.20572 0.1789 1.228 1.0016 0.7724 1.21 0.99919 0.8006 1.0115 0.8977 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F06 compound treatment 0.118 -0.060282 -0.0524 0.985 0.75863 0.6488 0.479 0.26819 0.2365 0.4808 0.6943 2119735 ACon1_001386 C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F07 compound treatment 1.738 1.5597 1.0048 2.964 2.7376 1.2201 2.517 2.3062 1.1871 1.9699 0.9966 3614907 ACon1_001387 CCCCCCCC(O)/C=C\C(O)CCC(O)CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F08 compound treatment -0.187 -0.36528 -0.3177 -0.122 -0.34837 -0.2979 -0.29 -0.50081 -0.4416 -0.6104 -0.9841 3614911 ACon1_001388 COc1cc(ccc1O)C2OCC3(OC4OC(CO)C(O)C(O)C4O)C(OCC23)c5ccc(O)c(OC)c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F09 mock treatment 0.248 0.069718 0.0606 0.446 0.21963 0.1878 0.526 0.31519 0.2779 0.3039 0.8916 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F10 mock treatment -0.257 -0.43528 -0.3786 0.358 0.13163 0.1126 1.015 0.80419 0.704 0.2529 0.3133 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F11 compound treatment 1.567 1.3887 0.9513 0.874 0.64763 0.5539 1.515 1.3042 0.9236 1.4023 0.9759 3614913 ACon1_001389 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)CCC(=O)C4(C)C3C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F12 compound treatment 0.427 0.24872 0.2163 3.25 3.0236 1.2613 2.684 2.4732 1.2182 1.5564 0.8809 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F13 compound treatment 1.014 0.83572 0.722 1.29 1.0636 0.799 2.0 1.7892 1.0712 1.4966 0.9853 3614920 ACon1_001391 CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C(CO)[C@]2(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F14 compound treatment 4.133 3.9547 1.4024 4.273 4.0466 1.3755 4.493 4.2822 1.4435 2.4373 0.9998 3614922 ACon1_001392 OC/C=C\1/CN2CCC3(C2CC1C4=CCC(=O)N5C43)c6ccccc56 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F15 compound treatment 2.489 2.3107 1.1822 2.113 1.8866 1.0578 2.143 1.9322 1.1067 1.9322 0.9989 3614924 ACon1_001393 CC(C)CCCCC(=O)OC1OC(CO)C(O)C2OCC(COC12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F16 compound treatment 1.767 1.5887 1.0133 2.058 1.8316 1.0445 2.287 2.0762 1.1396 1.846 0.9987 1244529 ACon1_001394 CN1CCc2cc3OCOc3c4-c5ccccc5CC1c24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F17 mock treatment 0.108 -0.070282 -0.0611 0.097 -0.12937 -0.1106 0.252 0.041193 0.0363 -0.0782 -0.5946 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F18 mock treatment 0.37 0.19172 0.1667 0.759 0.53263 0.4555 0.53 0.31919 0.2814 0.5217 0.9303 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F19 compound treatment 2.451 2.2727 1.1749 4.047 3.8206 1.3539 2.659 2.4482 1.2137 2.1607 0.9981 3614927 ACon1_001395 COc1cc-2c(C[C@H]3COC(=O)[C@@H]3Cc4c(OC)c(OC)c(OC)cc42)c(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F20 compound treatment 0.969 0.79072 0.6877 1.113 0.88663 0.7193 1.103 0.89219 0.7496 1.2452 0.9994 3614931 ACon1_001396 CC(=O)N1CCC(CCC(=O)c2ccnc3ccccc23)C(C1)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F21 compound treatment 2.268 2.0897 1.1377 3.363 3.1366 1.2763 2.188 1.9772 1.1173 2.0388 0.9982 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F22 compound treatment 2.306 2.1277 1.1457 3.739 3.5126 1.3214 1.722 1.5112 0.9925 1.9974 0.9933 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F23 compound treatment 2.147 1.9687 1.111 2.769 2.5426 1.1888 2.394 2.1832 1.1624 1.9989 0.9996 3554229 ACon1_001399 CCCc1c(C(=O)O)c(O)cc2C(=O)c3cccc(O)c3C(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 F24 compound treatment 0.792 0.61372 0.5338 2.733 2.5066 1.1827 2.967 2.7562 1.2654 1.7216 0.9499 3614940 ACon1_001400 CN1CCc2cc3OCOc3cc2C4OC(O)c5c6OCOc6ccc5C41 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G01 compound treatment 1.722 1.5437 1.0001 1.486 1.2596 0.8749 1.703 1.4922 0.9866 1.6521 0.9983 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G02 compound treatment -0.436 -0.61428 -0.5342 -0.577 -0.80337 -0.6871 -0.391 -0.60181 -0.5306 -1.0115 -0.9923 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G03 mock treatment -1.027 -1.2053 -1.0482 -0.618 -0.84437 -0.7221 -1.038 -1.2488 -1.1011 -1.6578 -0.985 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G04 mock treatment -0.205 -0.38328 -0.3333 -0.479 -0.70537 -0.6032 -0.136 -0.34681 -0.3058 -0.7173 -0.9513 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G05 compound treatment 0.884 0.70572 0.6138 0.593 0.36663 0.3135 1.412 1.2012 0.8853 1.0465 0.9328 3557320 ACon1_001403 CN/1C(=O)c2ccccc2NC(=O)\C1=C/c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G06 compound treatment -0.045 -0.22328 -0.1942 -0.628 -0.85437 -0.7307 0.769 0.55819 0.4921 -0.2498 -0.2769 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G07 compound treatment 0.276 0.097718 0.085 -0.11 -0.33637 -0.2877 -0.833 -1.0438 -0.9203 -0.6484 -0.6698 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G08 compound treatment 0.683 0.50472 0.439 1.315 1.0886 0.8093 1.168 0.95719 0.7811 1.1717 0.9704 3559216 ACon1_001406 CC(=CCC/C(=C/Cc1cc(cc(CC=C(C)C)c1O)C(=O)O)/C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G09 compound treatment 0.062 -0.11628 -0.1011 1.96 1.7336 1.0197 0.649 0.43819 0.3863 0.7534 0.688 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G10 compound treatment 1.972 1.7937 1.0688 4.384 4.1576 1.3856 4.015 3.8042 1.3982 2.2243 0.993 1089114 ACon1_001408 COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G11 compound treatment 0.429 0.25072 0.2181 0.211 -0.01537 -0.0131 -0.423 -0.63381 -0.5588 -0.2043 -0.3406 3553711 ACon1_001409 CC(CCCc1ccoc1)C2CC=C(CCC=C(C)C)C(=O)O2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G12 compound treatment 0.122 -0.056282 -0.0489 -0.116 -0.34237 -0.2928 -0.027 -0.23781 -0.2097 -0.3184 -0.876 3557253 ACon1_001410 CC(=CCC/C(=C/CC[C@]1(C)Oc2c3CNC(=O)c3cc(O)c2C[C@@H]1O)/C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G13 compound treatment -1.02 -1.1983 -1.0422 -0.268 -0.49437 -0.4228 -0.793 -1.0038 -0.885 -1.3568 -0.948 3554972 ACon1_001411 COc1cc(O)c(CCO)c2O[C@H](C)CC(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G14 compound treatment 0.528 0.34972 0.3042 0.091 -0.13537 -0.1158 0.803 0.59219 0.5221 0.4102 0.6667 3557300 ACon1_001412 CC(O)CC1CCC(O1)C(C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G15 compound treatment 0.808 0.62972 0.5477 0.921 0.69463 0.5941 0.562 0.35119 0.3096 0.838 0.9684 3553811 ACon1_001413 CC[C@H](O)C[C@@H]1CC[C@@H](O1)[C@@H](C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G16 compound treatment 0.801 0.62272 0.5416 0.354 0.12763 0.1092 0.409 0.19819 0.1747 0.4766 0.8225 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G17 compound treatment 1.745 1.5667 1.0069 1.328 1.1016 0.8146 1.988 1.7772 1.0681 1.6683 0.9938 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G18 compound treatment 1.179 1.0007 0.8017 1.232 1.0056 0.7742 1.194 0.98319 0.7933 1.3678 0.9999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G19 mock treatment -0.612 -0.79028 -0.6873 -1.223 -1.4494 -1.2395 -0.947 -1.1578 -1.0208 -1.7018 -0.9743 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G20 mock treatment -0.711 -0.88928 -0.7734 -1.09 -1.3164 -1.1258 -0.107 -0.31781 -0.2802 -1.2583 -0.9024 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G21 compound treatment -0.238 -0.41628 -0.362 0.872 0.64563 0.5522 -0.192 -0.40281 -0.3551 -0.0953 -0.1271 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G22 compound treatment 1.609 1.4307 0.9651 2.051 1.8246 1.0428 5.386 5.1752 1.5121 2.0322 0.9794 1109010 ACon1_001418 COc1cc(cc2OCOc21)C3OCC4C(OCC34)c5cc(OC)c(OC)c(OC)c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G23 compound treatment -0.557 -0.73528 -0.6395 -0.879 -1.1054 -0.9453 0.225 0.014193 0.0125 -0.9078 -0.7953 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 G24 compound treatment 0.068 -0.11028 -0.0959 -0.022 -0.24837 -0.2124 0.328 0.11719 0.1033 -0.1184 -0.4642 3553937 ACon1_001420 CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H01 compound treatment 3.02 2.8417 1.2709 2.615 2.3886 1.1619 2.99 2.7792 1.269 2.1372 0.9991 3555028 ACon1_001421 COc1cc2C(O)CCC(=O)c2c(O)c1CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H02 compound treatment 1.065 0.88672 0.7479 0.879 0.65263 0.5581 0.413 0.20219 0.1783 0.857 0.902 3614951 ACon1_001422 Cc1cc(O)c2C(=O)C3=C(C(O)C(O)C(O)C3O)C(=O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H03 mock treatment 0.163 -0.015282 -0.0133 0.074 -0.15237 -0.1303 -0.051 -0.26181 -0.2308 -0.2162 -0.8145 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H04 mock treatment 0.205 0.026718 0.0232 -0.298 -0.52437 -0.4485 0.38 0.16919 0.1492 -0.1594 -0.3368 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H05 compound treatment 1.658 1.4797 0.9806 1.846 1.6196 0.9889 1.145 0.93419 0.7702 1.5818 0.9939 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H06 compound treatment 1.94 1.7617 1.0606 2.421 2.1946 1.1249 1.232 1.0212 0.8105 1.7298 0.9909 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H07 compound treatment 1.171 0.99272 0.7981 1.632 1.4056 0.9246 1.761 1.5502 1.0044 1.5745 0.9957 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H08 compound treatment 0.373 0.19472 0.1693 0.32 0.09363 0.0801 0.429 0.21819 0.1924 0.2551 0.9499 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H09 compound treatment 2.136 1.9577 1.1084 2.34 2.1136 1.1084 2.239 2.0282 1.1289 1.9317 1.0 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H10 compound treatment 0.267 0.088718 0.0772 0.363 0.13663 0.1168 -0.635 -0.84581 -0.7457 -0.3185 -0.4198 3614969 ACon1_001428 C[C@H]1OC(=O)CC[C@@H](O)/C=C/[C@@H](O)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H11 compound treatment 0.021 -0.15728 -0.1368 -0.111 -0.33737 -0.2885 -0.226 -0.43681 -0.3851 -0.4679 -0.9353 3614972 ACon1_001429 COc1cc(ccc1O)C2OC(c3ccc(O)c(OC)c3)C(C)(O)C2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H12 compound treatment 2.585 2.4067 1.2 2.496 2.2696 1.1397 2.124 1.9132 1.1022 1.9871 0.9994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H13 compound treatment 1.921 1.7427 1.0557 2.006 1.7796 1.0315 2.786 2.5752 1.2359 1.9186 0.9966 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H14 compound treatment 2.571 2.3927 1.1974 2.624 2.3976 1.1635 3.585 3.3742 1.3503 2.1427 0.9979 3614977 ACon1_001432 COc1cc2N3C4C5C(CC3=O)OCC=C6CN(C)CCC4(C(=O)CC56)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H15 compound treatment 5.3 5.1217 1.4953 3.856 3.6296 1.3342 5.4 5.1892 1.513 2.5071 0.9985 3614978 ACon1_001433 CC1CC(=O)C2=C(O1)OC3(C)CCC4C(C)(C)C(O)CC(O)C4(C)C3C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H16 compound treatment 1.538 1.3597 0.9416 1.388 1.1616 0.8384 2.023 1.8122 1.0771 1.6496 0.9948 3614980 ACon1_001434 OC(C1CC2CC[N+]1([O-])CC2C=C)c3ccnc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H17 compound treatment 2.367 2.1887 1.1583 3.42 3.1936 1.2835 2.463 2.2522 1.1765 2.089 0.999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H18 compound treatment 0.961 0.78272 0.6807 0.467 0.24063 0.2058 0.505 0.29419 0.2594 0.6616 0.874 3614986 ACon1_001436 C=CC1CN(CCC1CCC(=O)c2ccnc3ccccc23)C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H19 mock treatment -1.193 -1.3713 -1.1926 -0.784 -1.0104 -0.8641 -0.75 -0.96081 -0.8471 -1.6765 -0.9868 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H20 mock treatment 0.235 0.056718 0.0493 0.451 0.22463 0.1921 0.52 0.30919 0.2726 0.2968 0.8803 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H21 compound treatment 0.226 0.047718 0.0415 0.318 0.09163 0.0784 0.216 0.005193 0.0046 0.0718 0.8092 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H22 compound treatment 3.877 3.6987 1.3769 3.648 3.4216 1.3111 3.141 2.9302 1.2916 2.2976 0.9996 3614991 ACon1_001438 C=Cc1cncc2c(=O)n3CCc4c([nH]c5ccccc45)-c3cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H23 compound treatment 0.354 0.17572 0.1528 0.398 0.17163 0.1468 0.399 0.18819 0.1659 0.2688 0.9987 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 H24 compound treatment 3.446 3.2677 1.3281 3.0 2.7736 1.2256 3.022 2.8112 1.2739 2.2099 0.9995 3614997 ACon1_001440 CN1Cc2cc3OCOc3cc2CCC(=O)c4cc5OCOc5cc4C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I01 compound treatment 2.721 2.5427 1.2237 3.727 3.5006 1.32 2.899 2.6882 1.2546 2.193 0.9995 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I02 compound treatment 1.398 1.2197 0.8917 2.172 1.9456 1.0716 2.267 2.0562 1.1352 1.7889 0.9951 3559086 ACon1_001442 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)CC3(C)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I03 compound treatment 0.107 -0.071282 -0.062 -0.213 -0.43937 -0.3758 -0.693 -0.90381 -0.7969 -0.7128 -0.8071 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I04 compound treatment 0.229 0.050718 0.0441 -0.419 -0.64537 -0.5519 0.09 -0.12081 -0.1065 -0.3547 -0.6291 3559093 ACon1_001444 COc1cc(ccc1O)[C@@H]2[C@@H](CO)[C@](O)(CO)Cc3cc(OC)c(O)cc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I05 mock treatment 0.127 -0.051282 -0.0446 -0.105 -0.33137 -0.2834 0.013 -0.19781 -0.1744 -0.2901 -0.864 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I06 mock treatment -1.013 -1.1913 -1.0361 -0.324 -0.55037 -0.4707 -1.237 -1.4478 -1.2765 -1.6069 -0.9397 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I07 compound treatment 1.986 1.8077 1.0724 2.049 1.8226 1.0423 2.301 2.0902 1.1427 1.8806 0.9993 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I08 compound treatment 0.229 0.050718 0.0441 0.547 0.32063 0.2742 0.239 0.028193 0.0249 0.1981 0.7105 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I09 compound treatment 2.461 2.2827 1.1769 2.088 1.8616 1.0518 1.115 0.90419 0.7556 1.723 0.9846 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I10 compound treatment 1.028 0.84972 0.7292 0.913 0.68663 0.5872 0.698 0.48719 0.4295 1.008 0.9786 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I11 compound treatment 1.524 1.3457 0.9369 1.06 0.83363 0.693 0.88 0.66919 0.59 1.2816 0.9812 3553143 ACon1_001449 C[C@H]1CC[C@H]2O[C@]23C(=O)c4occ(C)c4[C@@H](OC(=O)C)[C@]13C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I12 compound treatment 1.615 1.4367 0.967 1.815 1.5886 0.9802 1.408 1.1972 0.8837 1.6344 0.999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I13 compound treatment 1.707 1.5287 0.9956 2.774 2.5476 1.1896 1.59 1.3792 0.9497 1.8099 0.9951 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I14 compound treatment 0.553 0.37472 0.3259 0.879 0.65263 0.5581 0.708 0.49719 0.4384 0.7635 0.9776 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I15 compound treatment 0.784 0.60572 0.5268 1.114 0.88763 0.7198 0.186 -0.024807 -0.0219 0.7071 0.7925 3555441 ACon1_001453 CSCC1OC(C(O)C1O)n2cnc3c(=O)[nH]cnc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I16 compound treatment 1.016 0.83772 0.723 0.615 0.38863 0.3324 0.908 0.69719 0.6147 0.9642 0.9589 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I17 compound treatment 0.046 -0.13228 -0.115 -0.096 -0.32237 -0.2757 -0.135 -0.34581 -0.3049 -0.4016 -0.9409 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I18 compound treatment -0.624 -0.80228 -0.6978 -0.911 -1.1374 -0.9727 -1.132 -1.3428 -1.1839 -1.648 -0.9788 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I19 compound treatment 1.253 1.0747 0.8339 1.8 1.5736 0.9759 0.463 0.25219 0.2224 1.1732 0.9006 3555032 ACon1_001457 COc1cc2nc3occc3c(OC)c2cc1OCC(OC(=O)C)C(C)(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I20 compound treatment 0.296 0.11772 0.1024 0.427 0.20063 0.1716 0.478 0.26719 0.2356 0.2942 0.9524 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I21 mock treatment 0.042 -0.13628 -0.1185 0.045 -0.18137 -0.1551 0.44 0.22919 0.2021 -0.0413 -0.1471 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I22 mock treatment 0.848 0.66972 0.5825 0.713 0.48663 0.4162 0.89 0.67919 0.5988 0.9223 0.9882 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I23 compound treatment 1.747 1.5687 1.0075 1.367 1.1406 0.8302 0.917 0.70619 0.6226 1.4205 0.9821 3552080 ACon1_001459 C/C=C/C=C/C(=O)c1cc(C)c(O)c(C)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 I24 compound treatment 0.312 0.13372 0.1163 0.438 0.21163 0.181 0.051 -0.15981 -0.1409 0.0903 0.3511 3557310 ACon1_001460 CC(O)Cc1cc2c(C)cc(O)cc2c(=O)o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J01 compound treatment -0.451 -0.62928 -0.5473 2.33 2.1036 1.1063 2.736 2.5252 1.2273 1.0313 0.5925 3557337 ACon1_001461 C[C@H](O)CC1=C[C@H](O)[C@@H](C)OC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J02 compound treatment 4.058 3.8797 1.3952 4.989 4.7626 1.4346 3.403 3.1922 1.3275 2.4002 0.9995 3553966 ACon1_001462 CC1CC(=O)c2c(C1)ccc3C(O)c4c(O)cccc4C(=O)c32 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J03 compound treatment 1.11 0.93172 0.7698 0.307 0.08063 0.069 0.685 0.47419 0.4181 0.7256 0.8258 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J04 compound treatment 1.067 0.88872 0.7489 2.703 2.4766 1.1775 3.411 3.2002 1.3285 1.8792 0.9753 3615013 ACon1_001464 CC(=O)Cc1cc(O)cc2oc(C)cc(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J05 mock treatment 1.051 0.87272 0.7409 0.773 0.54663 0.4675 0.663 0.45219 0.3987 0.9278 0.964 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J06 mock treatment 0.303 0.12472 0.1085 0.703 0.47663 0.4076 0.451 0.24019 0.2118 0.4202 0.8904 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J07 compound treatment 1.458 1.2797 0.9137 2.921 2.6946 1.2134 2.169 1.9582 1.1128 1.8706 0.9934 3615015 ACon1_001465 COC(=O)Cc1c(CCC(=O)O)oc2cc(C)cc(O)c2c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J08 compound treatment 0.779 0.60072 0.5225 0.703 0.47663 0.4076 0.546 0.33519 0.2955 0.7076 0.9752 1057044 ACon1_001466 COc1ccc(cc1O)c2oc3cc(O)cc(O)c3c(=O)c2OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J09 compound treatment 1.23 1.0517 0.8241 1.615 1.3886 0.9191 1.346 1.1352 0.8591 1.5024 0.999 3615018 ACon1_001467 O[C@@H]1CO[C@@H](OC(CCCCc2ccc(O)cc2)CCc3ccc(O)cc3)[C@H](O)[C@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J10 compound treatment 1.974 1.7957 1.0693 4.168 3.9416 1.3657 3.783 3.5722 1.3733 2.1987 0.9938 3615022 ACon1_001468 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC4C3(C)C=CC(=O)OC4(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J11 compound treatment 1.735 1.5567 1.0039 2.319 2.0926 1.104 1.925 1.7142 1.0513 1.824 0.9992 3615023 ACon1_001469 CC1CCC2C(C)(C)CCCC2(C)C1(O)/C=C/C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J12 compound treatment 0.886 0.70772 0.6155 2.18 1.9536 1.0734 2.123 1.9122 1.1019 1.6113 0.9725 2060335 ACon1_001470 Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J13 compound treatment 1.459 1.2807 0.9141 2.599 2.3726 1.159 2.455 2.2442 1.1748 1.8752 0.994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J14 compound treatment 3.089 2.9107 1.2809 3.024 2.7976 1.2292 3.0 2.7892 1.2706 2.1827 0.9998 3615031 ACon1_001472 C1Oc2cc3CCNC4Cc5ccccc5-c(c2O1)c43 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J15 compound treatment 1.841 1.6627 1.0342 2.096 1.8696 1.0537 2.018 1.8072 1.0758 1.8266 0.9999 3557473 ACon1_001473 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC[N+](C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J16 compound treatment 2.348 2.1697 1.1544 3.574 3.3476 1.3024 3.451 3.2402 1.3337 2.1884 0.9981 1093674 ACon1_001474 COc1ccc(Cc2nccc3cc(O)c(OC)cc23)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J17 compound treatment 1.616 1.4377 0.9673 1.934 1.7076 1.0129 1.485 1.2742 0.9127 1.6702 0.9991 3615035 ACon1_001475 CCCCCCCCCC(O)C(C)C(O)C(CO)/C=C(\C)/C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J18 compound treatment 3.105 2.9267 1.2832 2.027 1.8006 1.0368 1.834 1.6232 1.0259 1.9317 0.9944 1014127 ACon1_001476 COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC21 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J19 compound treatment -0.099 -0.27728 -0.2412 0.874 0.64763 0.5539 0.844 0.63319 0.5583 0.5029 0.6113 3615039 ACon1_001477 COC(=O)c1cc(O)c(O)c(O)c1c2c(O)c(O)c3oc(=O)c4cc(O)c(O)c5oc(=O)c2c3c45 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J20 compound treatment 0.794 0.61572 0.5355 1.022 0.79563 0.6733 0.621 0.41019 0.3617 0.9067 0.9716 3615041 ACon1_001478 CCC1C2C34CC[N+]2([O-])CCC1C(=C4Nc5c3cccc5OC)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J21 mock treatment 0.371 0.19272 0.1676 0.579 0.35263 0.3016 0.207 -0.003807 -0.0034 0.2689 0.7795 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J22 mock treatment 0.784 0.60572 0.5268 1.839 1.6126 0.987 2.072 1.8612 1.0895 1.503 0.9625 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J23 compound treatment 1.945 1.7667 1.0619 2.185 1.9586 1.0745 2.379 2.1682 1.1593 1.9028 0.9992 3615043 ACon1_001479 CCCC(O)c1c(O)cccc1C/2(O)CC(=O)C\C2=C/C(O)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 J24 compound treatment -0.109 -0.28728 -0.2499 1.773 1.5466 0.968 0.327 0.11619 0.1024 0.4738 0.4714 3615046 ACon1_001480 COC1OC2C(N(C)CCc3cc4OCOc4cc23)c5ccc6OCOc6c15 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K01 compound treatment -0.718 -0.89628 -0.7795 -0.605 -0.83137 -0.711 -0.701 -0.91181 -0.8039 -1.3247 -0.9987 3559758 ACon1_001481 CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c3ccnc4ccc(OC)cc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K02 compound treatment 2.448 2.2697 1.1743 1.932 1.7056 1.0124 2.132 1.9212 1.1041 1.8999 0.9982 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K03 compound treatment -0.333 -0.51128 -0.4447 0.739 0.51263 0.4384 0.278 0.067193 0.0592 0.0306 0.0488 3559128 ACon1_001483 C[N+](C)(C)C(Cc1ccccc1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K04 compound treatment -0.12 -0.29828 -0.2594 -0.434 -0.66037 -0.5648 0.211 1.9298E-4 2.0E-4 -0.4757 -0.7655 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K05 compound treatment -0.314 -0.49228 -0.4281 0.518 0.29163 0.2494 1.018 0.80719 0.7056 0.3042 0.3528 3559003 ACon1_001485 COc1ccc(CC2C(Cc3ccc4OCOc4c3)COC2=O)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K06 compound treatment 1.042 0.86372 0.7364 1.228 1.0016 0.7724 0.073 -0.13781 -0.1215 0.801 0.7457 3553192 ACon1_001486 CC(=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K07 mock treatment -0.421 -0.59928 -0.5212 -0.792 -1.0184 -0.8709 -0.675 -0.88581 -0.781 -1.2547 -0.9797 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K08 mock treatment -0.177 -0.35528 -0.309 -0.396 -0.62237 -0.5323 -0.442 -0.65281 -0.5756 -0.818 -0.9708 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K09 compound treatment -0.333 -0.51128 -0.4447 0.898 0.67163 0.5744 -0.614 -0.82481 -0.7272 -0.345 -0.3356 3554961 ACon1_001487 COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K10 compound treatment 2.806 2.6277 1.2378 1.748 1.5216 0.9606 3.441 3.2302 1.3324 2.0385 0.9911 3558843 ACon1_001488 COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K11 compound treatment -0.937 -1.1153 -0.97 -0.465 -0.69137 -0.5913 -0.749 -0.95981 -0.8462 -1.39 -0.9812 1254 ACon1_001489 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K12 compound treatment -0.173 -0.35128 -0.3055 -0.18 -0.40637 -0.3475 -0.126 -0.33681 -0.297 -0.5485 -0.9976 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K13 compound treatment 2.718 2.5397 1.2232 2.482 2.2556 1.137 3.758 3.5472 1.3705 2.1539 0.997 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K14 compound treatment 0.232 0.053718 0.0467 -0.144 -0.37037 -0.3167 0.432 0.22119 0.195 -0.0433 -0.1155 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K15 mock treatment 0.91 0.73172 0.6364 0.959 0.73263 0.6266 1.245 1.0342 0.8163 1.2004 0.9922 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K16 mock treatment 0.543 0.36472 0.3172 -0.508 -0.73437 -0.628 0.176 -0.034807 -0.0307 -0.1972 -0.28 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K17 compound treatment -1.214 -1.3923 -1.2109 -0.927 -1.1534 -0.9864 -0.935 -1.1458 -1.0102 -1.8519 -0.9956 3552826 ACon1_001493 C[C@]1(CO)CCC[C@@]2(C)C1[C@H](O)CC3=C2COC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K18 compound treatment 0.322 0.14372 0.125 0.829 0.60263 0.5154 0.692 0.48119 0.4243 0.6147 0.9051 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K19 compound treatment -0.437 -0.61528 -0.5351 -0.176 -0.40237 -0.3441 -0.388 -0.59881 -0.528 -0.8124 -0.9827 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K20 compound treatment 0.417 0.23872 0.2076 0.198 -0.02837 -0.0243 0.007 -0.20381 -0.1797 0.0021 0.0077 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K21 compound treatment -0.069 -0.24728 -0.2151 0.075 -0.15137 -0.1295 0.0 -0.21081 -0.1859 -0.3062 -0.9804 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K22 compound treatment 2.836 2.6577 1.2427 3.352 3.1256 1.2748 3.46 3.2492 1.3348 2.2241 0.9996 3559214 ACon1_001498 CC/C=C\C=C\1/C(CCCCCCCC(=O)O)C=CC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K23 mock treatment -0.676 -0.85428 -0.743 -0.984 -1.2104 -1.0351 -0.818 -1.0288 -0.9071 -1.5503 -0.9912 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 K24 mock treatment -0.913 -1.0913 -0.9491 -1.131 -1.3574 -1.1609 -1.426 -1.6368 -1.4431 -2.0514 -0.9857 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L01 compound treatment 0.558 0.37972 0.3302 0.152 -0.07437 -0.0636 0.645 0.43419 0.3828 0.375 0.7359 3552939 ACon1_001499 C[C@H](O)c1nc2ccccc2c(=O)[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L02 compound treatment 1.696 1.5177 0.9923 1.008 0.78163 0.6659 1.11 0.89919 0.7531 1.3922 0.9856 3615055 ACon1_001500 CC/C=C/c1ccc(C)cc1CCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L03 compound treatment -0.005 -0.18328 -0.1594 -0.199 -0.42537 -0.3638 0.702 0.49119 0.4331 -0.052 -0.0885 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L04 compound treatment 1.824 1.6457 1.0295 1.355 1.1286 0.8255 2.243 2.0322 1.1298 1.7233 0.992 3615060 ACon1_001502 COc1cc(O)c(CC=C(C)C)c(/C=C/c2ccc(OC)c(O)c2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L05 compound treatment 1.978 1.7997 1.0703 2.626 2.3996 1.1639 2.536 2.3252 1.1908 1.9774 0.999 3615064 ACon1_001503 COc1cc(CCC(=O)N2CCC=CC2=O)cc(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L06 compound treatment 1.013 0.83472 0.7215 1.253 1.0266 0.7833 0.493 0.28219 0.2488 1.0124 0.9258 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L07 mock treatment -0.256 -0.43428 -0.3777 -0.439 -0.66537 -0.569 -0.412 -0.62281 -0.5491 -0.8636 -0.9855 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L08 mock treatment 0.288 0.10972 0.0954 0.239 0.01263 0.0108 0.323 0.11219 0.0989 0.1184 0.8591 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L09 compound treatment 2.981 2.8027 1.2651 2.321 2.0946 1.1044 2.151 1.9402 1.1086 2.0081 0.9979 2113350 ACon1_001505 COc1cc(CC(C)C(C)Cc2ccc(O)c(OC)c2)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L10 compound treatment 0.613 0.43472 0.3781 0.871 0.64463 0.5513 0.165 -0.045807 -0.0404 0.5133 0.7664 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L11 compound treatment 0.575 0.39672 0.345 0.096 -0.13037 -0.1115 0.027 -0.18381 -0.1621 0.0413 0.1039 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L12 compound treatment 1.623 1.4447 0.9696 1.559 1.3326 0.9004 1.527 1.3162 0.9279 1.6153 0.9995 3557524 ACon1_001508 OC1COC(OCC2OC(OCc3ccccc3)C(O)C(O)C2O)C(O)C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L13 compound treatment 0.3 0.12172 0.1059 2.881 2.6546 1.2071 2.356 2.1452 1.1545 1.4246 0.8512 3615077 ACon1_001509 CC1CCC2C(C)(C)CCCC2(C)C1(O)C/C=C(\CCOC(=O)C)/COC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L14 compound treatment 1.693 1.5147 0.9914 1.416 1.1896 0.8491 1.887 1.6762 1.0409 1.6635 0.9964 3615080 ACon1_001510 CCC(O)CC1CCCC(CC(O)c2ccccc2)N1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L15 mock treatment 0.973 0.79472 0.6912 1.193 0.96663 0.7568 1.359 1.1482 0.8644 1.335 0.9957 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L16 mock treatment 0.135 -0.043282 -0.0376 -0.168 -0.39437 -0.3373 -0.011 -0.22181 -0.1956 -0.3294 -0.8409 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L17 compound treatment 2.407 2.2287 1.1663 2.832 2.6056 1.1992 4.192 3.9812 1.4158 2.1831 0.9962 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L18 compound treatment 2.039 1.8607 1.0855 1.962 1.7356 1.0202 0.557 0.34619 0.3052 1.392 0.9154 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L19 compound treatment 1.108 0.92972 0.7688 1.552 1.3256 0.898 1.388 1.1772 0.8759 1.468 0.9978 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L20 compound treatment 2.113 1.9347 1.1031 0.897 0.67063 0.5735 2.295 2.0842 1.1414 1.627 0.964 1050697 ACon1_001514 CC(C)C(O)(C(C)O)C(=O)OCC1=CCN2CCC(O)C21 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L21 compound treatment 0.921 0.74272 0.646 1.034 0.80763 0.6796 0.648 0.43719 0.3855 0.9879 0.9745 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L22 compound treatment 1.535 1.3567 0.9406 1.296 1.0696 0.8015 1.082 0.87119 0.7391 1.4325 0.9949 3615092 ACon1_001516 COc1cc2CCN(C)C3c4c(CC3(O)c2cc1O)ccc5OCOc54 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L23 mock treatment 0.479 0.30072 0.2615 0.38 0.15363 0.1314 0.048 -0.16281 -0.1435 0.144 0.4417 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 L24 mock treatment -0.08 -0.25828 -0.2246 -0.379 -0.60537 -0.5177 -0.238 -0.44881 -0.3957 -0.6571 -0.9533 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M01 compound treatment 1.873 1.6947 1.0429 2.145 1.9186 1.0653 -0.592 -0.80281 -0.7078 0.8085 0.4899 3553702 ACon1_001517 CC(CCC1(C)C(C)CCC2(CO)C1CCC=C2CO)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M02 compound treatment 0.973 0.79472 0.6912 1.232 1.0056 0.7742 0.768 0.55719 0.4913 1.1297 0.9838 3559098 ACon1_001518 COc1c(O)cc(cc1O)[C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M03 compound treatment 1.047 0.86872 0.7389 0.313 0.08663 0.0741 -0.203 -0.41381 -0.3648 0.2587 0.3127 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M04 compound treatment 0.125 -0.053282 -0.0463 -0.395 -0.62137 -0.5314 -0.253 -0.46381 -0.4089 -0.5697 -0.8475 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M05 compound treatment 1.063 0.88472 0.7469 2.158 1.9316 1.0683 1.327 1.1162 0.8513 1.5395 0.9888 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M06 compound treatment -1.108 -1.2863 -1.1187 -0.195 -0.42137 -0.3604 -0.174 -0.38481 -0.3393 -1.0498 -0.8582 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M07 compound treatment 0.494 0.31572 0.2746 0.854 0.62763 0.5368 0.298 0.087193 0.0769 0.5128 0.8437 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M08 compound treatment 3.117 2.9387 1.2848 3.598 3.3716 1.3052 3.602 3.3912 1.3523 2.2761 0.9998 3557382 ACon1_001524 CC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M09 mock treatment -0.835 -1.0133 -0.8813 -0.36 -0.58637 -0.5015 -0.598 -0.80881 -0.7131 -1.21 -0.9761 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M10 mock treatment 0.568 0.38972 0.3389 0.765 0.53863 0.4606 0.638 0.42719 0.3766 0.6791 0.9917 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M11 compound treatment 2.276 2.0977 1.1394 1.671 1.4446 0.937 1.868 1.6572 1.0356 1.7967 0.9968 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M12 compound treatment 2.492 2.3137 1.1828 2.786 2.5596 1.1916 2.089 1.8782 1.0936 2.0023 0.9993 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M13 mock treatment 0.014 -0.16428 -0.1429 -0.503 -0.72937 -0.6238 -0.634 -0.84481 -0.7449 -0.8727 -0.8887 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M14 mock treatment 1.038 0.85972 0.7343 0.45 0.22363 0.1913 0.495 0.28419 0.2506 0.679 0.8497 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M15 compound treatment 2.043 1.8647 1.0864 3.177 2.9506 1.2513 1.352 1.1412 0.8615 1.8471 0.989 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M16 compound treatment 0.529 0.35072 0.305 -0.139 -0.36537 -0.3125 0.478 0.26719 0.2356 0.1317 0.2655 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M17 compound treatment 0.727 0.54872 0.4772 1.175 0.94863 0.7486 1.826 1.6152 1.0236 1.2987 0.9585 3554709 ACon1_001529 COC(=O)c1cc(O)cc(OC)c1Oc2cc(C)cc(O)c2C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M18 compound treatment 0.301 0.12272 0.1067 0.419 0.19263 0.1647 0.333 0.12219 0.1077 0.2189 0.9778 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M19 compound treatment 1.965 1.7867 1.067 2.037 1.8106 1.0393 0.706 0.49519 0.4366 1.4682 0.9459 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M20 compound treatment 0.651 0.47272 0.4111 0.739 0.51263 0.4384 1.375 1.1642 0.8708 0.9932 0.9387 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M21 compound treatment 0.151 -0.027282 -0.0237 0.233 0.00663 0.0057 -0.248 -0.45881 -0.4045 -0.244 -0.602 3553253 ACon1_001533 CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M22 compound treatment 2.21 2.0317 1.1251 1.387 1.1606 0.838 1.929 1.7182 1.0524 1.741 0.9927 3559206 ACon1_001534 CC1(C)C(O)CCC2(C)C3CCC4CC3(CC4(O)CO)CCC12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M23 compound treatment 0.102 -0.076282 -0.0663 0.159 -0.06737 -0.0576 0.248 0.037193 0.0328 -0.0526 -0.5612 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 M24 compound treatment 0.51 0.33172 0.2885 0.303 0.07663 0.0655 0.651 0.44019 0.3881 0.4285 0.878 3553939 ACon1_001536 CC1=CC(=O)C2C(C)(C)CC(O)CC2(C)C1(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N01 compound treatment 1.808 1.6297 1.025 2.556 2.3296 1.151 3.289 3.0782 1.3124 2.014 0.9949 1037131 ACon1_001537 Cc1cc(C)c(O)c(c1)C(=O)CC2CC(=O)NC(=O)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N02 compound treatment 0.468 0.28972 0.252 0.09 -0.13637 -0.1166 0.167 -0.043807 -0.0386 0.0558 0.1992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N03 compound treatment 2.042 1.8637 1.0862 2.698 2.4716 1.1766 2.539 2.3282 1.1913 1.9943 0.9992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N04 compound treatment 1.918 1.7397 1.0549 3.388 3.1616 1.2795 1.574 1.3632 0.9443 1.8929 0.992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N05 compound treatment 2.0 1.8217 1.0759 1.589 1.3626 0.9105 1.131 0.92019 0.7634 1.5876 0.9904 3069522 ACon1_001541 COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N06 compound treatment 1.908 1.7297 1.0522 1.141 0.91463 0.7328 1.019 0.80819 0.7061 1.4383 0.9825 3615112 ACon1_001542 CCCC(O)c1ccc(C)cc1CCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N07 compound treatment -0.444 -0.62228 -0.5412 1.67 1.4436 0.9367 0.467 0.25619 0.2259 0.3588 0.3246 3615113 ACon1_001543 Cc1cc(C(=O)Oc2c(C)cc(C(=O)O)c(O)c2C)c(O)c(C)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N08 compound treatment -0.257 -0.43528 -0.3786 -0.29 -0.51637 -0.4416 0.069 -0.14181 -0.125 -0.5457 -0.9172 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N09 mock treatment 0.203 0.024718 0.0215 -0.122 -0.34837 -0.2979 0.299 0.088193 0.0778 -0.1147 -0.3716 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N10 mock treatment 0.798 0.61972 0.539 1.246 1.0196 0.7803 0.507 0.29619 0.2611 0.9125 0.9276 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N11 compound treatment 2.406 2.2277 1.1661 2.263 2.0366 1.0919 1.804 1.5932 1.0172 1.8909 0.9985 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N12 compound treatment 0.134 -0.044282 -0.0385 1.363 1.1366 0.8286 1.312 1.1012 0.8451 0.9441 0.7972 3615120 ACon1_001546 CCCC[C@H](O)[C@@H]1CC(=CC(=O)O1)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N13 mock treatment -0.046 -0.22428 -0.1951 0.093 -0.13337 -0.1141 0.018 -0.19281 -0.17 -0.2766 -0.9783 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N14 mock treatment 0.48 0.30172 0.2624 0.341 0.11463 0.098 0.733 0.52219 0.4604 0.4739 0.8794 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N15 compound treatment 1.061 0.88272 0.7459 1.236 1.0096 0.7759 0.912 0.70119 0.6182 1.2356 0.9954 3615123 ACon1_001547 COC(=O)c1cccc(O)c1C(=O)c2c(O)cc(C)cc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N16 compound treatment 0.379 0.20072 0.1746 -0.255 -0.48137 -0.4117 0.113 -0.097807 -0.0862 -0.1867 -0.4099 3615126 ACon1_001548 COc1ccc(cc1Cl)C(=O)NCCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N17 compound treatment 1.412 1.2337 0.8969 1.259 1.0326 0.7859 2.289 2.0782 1.1401 1.6298 0.9879 3615128 ACon1_001549 COc1cc(OC)c(cc1OC)c2coc3c4C=CC(C)(C)Oc4c(OC)cc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N18 compound treatment 2.404 2.2257 1.1657 3.083 2.8566 1.2379 2.773 2.5622 1.2337 2.1 0.9996 2259 ACon1_001550 CN1CCc2cc3OCOc3cc2C(=O)Cc4ccc5OCOc5c4C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N19 compound treatment 1.216 1.0377 0.818 2.788 2.5616 1.1919 2.59 2.3792 1.201 1.8539 0.9864 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N20 compound treatment 2.215 2.0367 1.1262 1.151 0.92463 0.7375 1.846 1.6352 1.0293 1.6703 0.9856 3615136 ACon1_001552 CC(O)c1cncc2c(=O)n3CCc4c([nH]c5ccccc45)-c3cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N21 compound treatment 1.637 1.4587 0.974 1.908 1.6816 1.0059 2.064 1.8532 1.0875 1.771 0.9989 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N22 compound treatment 2.127 1.9487 1.1064 3.497 3.2706 1.2931 5.222 5.0112 1.5008 2.2518 0.9924 3615141 ACon1_001554 C/C=C(/C)\C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)O)C(C)(C)O)C12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N23 compound treatment 0.483 0.30472 0.265 1.038 0.81163 0.6817 1.215 1.0042 0.8029 1.0101 0.9301 3614951 ACon1_001555 Cc1cc(O)c2C(=O)C3=C(C(O)C(O)C(O)C3O)C(=O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 N24 compound treatment 0.223 0.044718 0.0389 1.903 1.6766 1.0046 2.03 1.8192 1.0789 1.2254 0.8309 3615144 ACon1_001556 CO/C=C(/C1CC2N(CCC23C(=O)Nc4ccccc43)CC1C=C)\C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O01 compound treatment -0.861 -1.0393 -0.9039 -0.814 -1.0404 -0.8897 -0.7 -0.91081 -0.803 -1.4992 -0.9987 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O02 compound treatment 0.343 0.16472 0.1433 1.931 1.7046 1.0121 1.279 1.0682 0.8311 1.1469 0.8706 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O03 compound treatment 0.007 -0.17128 -0.149 -0.067 -0.29337 -0.2509 0.784 0.57319 0.5054 0.0609 0.1044 1093459 ACon1_001559 COc1cc(CC2COC(=O)C2(O)Cc3ccc(O)c(OC)c3)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O04 compound treatment 1.212 1.0337 0.8163 -0.297 -0.52337 -0.4476 1.63 1.4192 0.9631 0.7689 0.574 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O05 compound treatment 0.6 0.42172 0.3668 1.074 0.84763 0.7001 0.788 0.57719 0.5089 0.9098 0.9678 3558913 ACon1_001561 OC(=O)C[C@](O)(Cc1ccc(O)cc1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O06 compound treatment -0.726 -0.90428 -0.7865 1.461 1.2346 0.8658 0.394 0.18319 0.1615 0.1391 0.1178 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O07 compound treatment 1.606 1.4277 0.9641 1.46 1.2336 0.8655 1.374 1.1632 0.8704 1.5588 0.9987 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O08 compound treatment 0.085 -0.093282 -0.0811 0.071 -0.15537 -0.1329 -0.296 -0.50681 -0.4468 -0.3815 -0.8063 3559212 ACon1_001564 CC(C)C(C)(O)C(=O)OCC1=CCN2CCC(O)C21 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O09 compound treatment 1.365 1.1867 0.8791 3.007 2.7806 1.2266 2.196 1.9852 1.1191 1.8619 0.991 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O10 compound treatment 2.081 1.9027 1.0956 2.588 2.3616 1.157 1.079 0.86819 0.7375 1.7263 0.9832 3557334 ACon1_001566 CC(C)(C=C)[C@]12C[C@@H]3N([C@@H]2Nc4ccccc41)C(=O)/C(=C/c5cnc[nH]5)/NC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O11 mock treatment -0.562 -0.74028 -0.6438 -1.286 -1.5124 -1.2934 -0.875 -1.0858 -0.9573 -1.6712 -0.9642 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O12 mock treatment -0.617 -0.79528 -0.6917 -1.247 -1.4734 -1.2601 -1.123 -1.3338 -1.176 -1.8058 -0.9723 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O13 compound treatment 1.668 1.4897 0.9837 1.504 1.2776 0.8813 2.599 2.3882 1.2027 1.7711 0.9915 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O14 compound treatment 0.218 0.039718 0.0345 0.394 0.16763 0.1434 0.242 0.031193 0.0275 0.1186 0.7906 3180421 ACon1_001568 COc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O15 compound treatment 1.265 1.0867 0.8389 1.856 1.6296 0.9917 2.278 2.0672 1.1376 1.7137 0.9925 3557322 ACon1_001569 CC/C=C/C=C/1\CO[C@@]2(CC[C@@H](CO)O2)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O16 compound treatment 1.578 1.3997 0.955 0.262 0.03563 0.0305 0.691 0.48019 0.4234 0.8134 0.7783 3557362 ACon1_001570 CC(=O)c1nc2ccccc2c(=O)[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O17 compound treatment 2.07 1.8917 1.093 1.415 1.1886 0.8487 1.575 1.3642 0.9446 1.6664 0.9946 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O18 compound treatment 1.629 1.4507 0.9715 1.715 1.4886 0.9507 1.261 1.0502 0.8233 1.5851 0.9974 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O19 compound treatment 1.398 1.2197 0.8917 0.383 0.15663 0.134 0.859 0.64819 0.5715 0.9221 0.8638 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O20 compound treatment 0.402 0.22372 0.1946 1.064 0.83763 0.695 1.291 1.0802 0.8362 0.9964 0.902 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O21 compound treatment -0.207 -0.38528 -0.3351 0.62 0.39363 0.3366 -0.291 -0.50181 -0.4424 -0.2545 -0.3921 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O22 compound treatment 3.252 3.0737 1.3033 3.07 2.8436 1.236 3.307 3.0962 1.3148 2.2252 0.9996 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O23 compound treatment 0.742 0.56372 0.4903 0.402 0.17563 0.1502 0.768 0.55719 0.4913 0.6534 0.9201 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 O24 compound treatment 0.155 -0.023282 -0.0202 0.201 -0.02537 -0.0217 0.416 0.20519 0.1809 0.0802 0.4376 3557395 ACon1_001578 CC1(CO)CC(O)CC2(C)C1CCC3=C2COC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P01 compound treatment -0.222 -0.40028 -0.3481 1.238 1.0116 0.7768 -0.22 -0.43081 -0.3798 0.0282 0.0303 1000475 ACon1_001579 O=c1ccc2cc3ccoc3cc2o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P02 compound treatment 1.467 1.2887 0.9169 2.594 2.3676 1.1581 3.093 2.8822 1.2846 1.9397 0.9909 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P03 compound treatment 0.114 -0.064282 -0.0559 0.476 0.24963 0.2135 0.219 0.008193 0.0072 0.0952 0.4309 3553075 ACon1_001581 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C[C@]12C)C(=C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P04 compound treatment 2.317 2.1387 1.148 0.242 0.01563 0.0134 3.136 2.9252 1.2909 1.4158 0.8195 3615165 ACon1_001582 Cc1cc(O)c(C)c2Oc3c(C)c(O)c(O)c(C)c3OC(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P05 compound treatment 1.03 0.85172 0.7302 1.398 1.1716 0.8422 1.052 0.84119 0.7236 1.3257 0.9975 3615168 ACon1_001583 Oc1cccc2C(=O)Nc3ccccc3-c4nc5ccccc5c(=O)n4-c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P06 compound treatment 1.649 1.4707 0.9778 1.392 1.1656 0.8399 1.036 0.82519 0.7152 1.4624 0.992 3615170 ACon1_001584 CC1CC(OC=O)C2C(C)C(CCC2(C)C31CCC4(COC(=O)C4)O3)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P07 compound treatment 1.033 0.85472 0.7318 1.288 1.0616 0.7982 1.044 0.83319 0.7194 1.2987 0.9989 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P08 compound treatment 1.288 1.1097 0.8485 1.282 1.0556 0.7957 1.035 0.82419 0.7147 1.3618 0.9976 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P09 compound treatment 0.132 -0.046282 -0.0403 0.041 -0.18537 -0.1585 -0.178 -0.38881 -0.3428 -0.3127 -0.8232 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P10 compound treatment 1.317 1.1387 0.8602 1.21 0.98363 0.7645 1.067 0.85619 0.7314 1.3603 0.9976 3615183 ACon1_001588 CC(=O)[C@@]12C[C@@H](CC[C@@]2(C)CC[C@@H]1O)C(=C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P11 mock treatment 0.245 0.066718 0.058 0.206 -0.02037 -0.0174 0.106 -0.10481 -0.0924 -0.0299 -0.2707 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P12 mock treatment -0.312 -0.49028 -0.4264 -0.508 -0.73437 -0.628 -0.321 -0.53181 -0.4689 -0.8795 -0.9857 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P13 compound treatment 0.281 0.10272 0.0893 1.423 1.1966 0.8517 2.719 2.5082 1.2244 1.2502 0.8367 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P14 compound treatment 0.594 0.41572 0.3616 1.527 1.3006 0.8894 1.482 1.2712 0.9116 1.2486 0.9431 3615189 ACon1_001590 COc1cc(nc(/C=N/O)c1S(=O)C)c2ccccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P15 compound treatment 1.507 1.3287 0.931 0.793 0.56663 0.4846 0.548 0.33719 0.2973 0.9889 0.9066 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P16 compound treatment 1.958 1.7797 1.0652 3.364 3.1376 1.2764 4.008 3.7972 1.3974 2.1588 0.994 3615194 ACon1_001592 CC(C)(C=C)C12CC3N(C2Nc4ccccc41)C(=O)C(Cc5c[nH]cn5)NC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P17 compound treatment 0.254 0.075718 0.0659 0.0 -0.22637 -0.1936 0.574 0.36319 0.3202 0.1111 0.2925 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P18 compound treatment 2.698 2.5197 1.2198 1.744 1.5176 0.9594 0.23 0.019193 0.0169 1.268 0.817 3615196 ACon1_001594 COC(=O)C1(CO)C/2CCN(C\C2=C/C)Cc3c1[nH]c4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P19 compound treatment 1.28 1.1017 0.8452 0.752 0.52563 0.4495 1.118 0.90719 0.7571 1.1846 0.9706 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P20 compound treatment 2.275 2.0967 1.1392 2.4 2.1736 1.1207 2.218 2.0072 1.1242 1.9538 1.0 2096349 ACon1_001596 COc1cc2CCN(C)C3(Cc4ccc5OCOc5c4C3=O)c2cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P21 compound treatment 1.922 1.7437 1.0559 1.624 1.3976 0.922 2.875 2.6642 1.2508 1.8641 0.9922 1054272 ACon1_001597 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O)cc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P22 compound treatment 1.818 1.6397 1.0278 1.873 1.6466 0.9964 2.368 2.1572 1.157 1.8367 0.9979 1874510 ACon1_001598 CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC61CCC(C)CN6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P23 compound treatment 1.466 1.2877 0.9166 1.484 1.2576 0.8742 1.452 1.2412 0.9005 1.5538 0.9998 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2294 P24 compound treatment 0.447 0.26872 0.2337 0.365 0.13863 0.1186 0.224 0.013193 0.0116 0.2101 0.8009 1707947 ACon1_001600 CN1CCc2cc3OCOc3cc2C1C4OC(=O)c5c6OCOc6ccc45 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A01 compound treatment -0.809 -0.98728 -0.8587 0.136 -0.09037 -0.0773 1.487 1.2762 0.9135 -0.013 -0.0103 3615211 ACon1_001601 COc1cc2CCN(C)C3Cc4ccc(O)c(O)c4-c(c1OC)c32 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A02 compound treatment 0.619 0.44072 0.3833 0.767 0.54063 0.4624 0.723 0.51219 0.4516 0.749 0.9967 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A03 compound treatment 0.881 0.70272 0.6112 1.175 0.94863 0.7486 -0.056 -0.26681 -0.2352 0.6493 0.6528 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A04 compound treatment -0.687 -0.86528 -0.7525 -1.272 -1.4984 -1.2814 -0.546 -0.75681 -0.6673 -1.5596 -0.9574 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A05 compound treatment 1.081 0.90272 0.7558 0.788 0.56163 0.4803 0.915 0.70419 0.6209 1.0721 0.9839 3557487 ACon1_001605 CC1(O)CC2(CC1CCC23)CC(=O)C4C(CO)(CCCC34C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A06 compound treatment -0.172 -0.35028 -0.3046 -0.231 -0.45737 -0.3912 -0.048 -0.25881 -0.2282 -0.5335 -0.9774 3615219 ACon1_001606 CCCCCC(=O)CC(O)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A07 compound treatment 1.737 1.5587 1.0045 1.536 1.3096 0.8925 1.391 1.1802 0.8771 1.6016 0.9981 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A08 compound treatment 0.286 0.10772 0.0937 -0.112 -0.33837 -0.2894 -0.128 -0.33881 -0.2987 -0.2855 -0.6696 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A09 compound treatment 0.664 0.48572 0.4224 0.359 0.13263 0.1134 0.619 0.40819 0.3599 0.5172 0.913 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A10 compound treatment 3.236 3.0577 1.3012 2.88 2.6536 1.2069 1.954 1.7432 1.0591 2.0595 0.9965 3615227 ACon1_001610 C[C@@]12CCC[C@@]3(C)C2[C@@H](C[C@@]4(CO4)[C@]3(O)CCc5ccoc5)OC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A11 compound treatment -1.043 -1.2213 -1.0622 -0.926 -1.1524 -0.9855 -0.763 -0.97381 -0.8586 -1.6779 -0.9963 1088391 ACon1_001611 CC1=CC(=O)c2c(O)cccc2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A12 compound treatment 1.277 1.0987 0.8439 1.613 1.3866 0.9184 1.846 1.6352 1.0293 1.6118 0.9967 3615231 ACon1_001612 COC(/C=C/C(OC(=O)C)C(C)OC(=O)C)C(O)C1CC=CC(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A13 mock treatment -0.393 -0.57128 -0.4969 -0.201 -0.42737 -0.3655 0.155 -0.055807 -0.0492 -0.5263 -0.8505 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A14 mock treatment 0.762 0.58372 0.5077 0.959 0.73263 0.6266 1.045 0.83419 0.72 1.0705 0.9903 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A15 compound treatment -0.407 -0.58528 -0.509 -0.327 -0.55337 -0.4733 -0.226 -0.43681 -0.3851 -0.7895 -0.9935 3615235 ACon1_001613 OC1Cc2c(O)c3C(C(O)C(Oc3cc2OC1c4ccc(O)c(O)c4)c5ccc(O)c(O)c5)c6ccc(O)cc6O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A16 compound treatment 3.125 2.9467 1.286 2.971 2.7446 1.2211 3.854 3.6432 1.3811 2.2449 0.9987 3615238 ACon1_001614 CC(C)/C=C/C=C(\C)/CC/C=C(\C)/CCOc1c(O)cc2C(=O)NCc2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A17 compound treatment 1.931 1.7527 1.0583 1.132 0.90563 0.7285 1.844 1.6332 1.0288 1.6255 0.9876 3615241 ACon1_001615 C[C@@H]1O[C@@H](OC(=O)c2c(C)coc2C)[C@H](O)[C@H](O)[C@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A18 compound treatment 1.731 1.5527 1.0028 2.258 2.0316 1.0908 2.181 1.9702 1.1157 1.8529 0.999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A19 compound treatment 0.622 0.44372 0.3859 0.393 0.16663 0.1425 0.087 -0.12381 -0.1092 0.2421 0.5687 3615250 ACon1_001617 OC1CCC(=O)c2c(O)cccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A20 compound treatment 0.351 0.17272 0.1502 0.431 0.20463 0.175 0.471 0.26019 0.2294 0.3202 0.9844 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A21 compound treatment 1.225 1.0467 0.8219 1.516 1.2896 0.8855 1.366 1.1552 0.8672 1.4865 0.9995 3615252 ACon1_001619 OC(=O)CCCCCCC/C=C\CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A22 compound treatment 2.264 2.0857 1.1369 0.105 -0.12137 -0.1038 1.229 1.0182 0.8092 1.0636 0.7601 1018507 ACon1_001620 Oc1ccc(C=O)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A23 compound treatment -0.358 -0.53628 -0.4664 -0.359 -0.58537 -0.5006 -0.427 -0.63781 -0.5623 -0.883 -0.997 3615257 ACon1_001621 CC(=O)OC(CCCCc1ccc(O)c(O)c1)CCc2ccc(O)c(O)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 A24 compound treatment 0.31 0.13172 0.1146 -0.577 -0.80337 -0.6871 -0.705 -0.91581 -0.8075 -0.7967 -0.7471 3559182 ACon1_001622 COc1cc(cc(OC)c1O)C2OC[C@@H]3[C@H](OC[C@H]23)c4cc(OC)c(O)c(OC)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B01 compound treatment 0.891 0.71272 0.6199 0.962 0.73563 0.6291 1.209 0.99819 0.8001 1.1831 0.9927 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B02 compound treatment 3.914 3.7357 1.3808 3.016 2.7896 1.228 2.984 2.7732 1.2681 2.2383 0.9987 3615262 ACon1_001624 OCCCCCCCC=C(C(=O)O)C(=C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B03 compound treatment 2.062 1.8837 1.091 1.566 1.3396 0.9028 2.177 1.9662 1.1147 1.7947 0.9958 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B04 compound treatment 1.052 0.87372 0.7414 1.277 1.0506 0.7935 0.951 0.74019 0.6526 1.263 0.9968 3615266 ACon1_001626 CN1C(=O)c2ccccc2-n3c(nc4ccccc4c3=O)[C@]51O[C@H]5c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B05 compound treatment 1.17 0.99172 0.7976 0.845 0.61863 0.5291 0.709 0.49819 0.4392 1.0196 0.9681 3615270 ACon1_001627 COc1c(Cc2ccccc2O)c(O)c(Cc3ccccc3O)c(O)c1C(=O)CCc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B06 compound treatment 1.899 1.7207 1.0499 2.355 2.1286 1.1115 0.777 0.56619 0.4992 1.5361 0.9551 3615272 ACon1_001628 CCC(C)CC(C)/C=C\C1OC2=C(C(O)C1O)C(=O)OC2(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B07 compound treatment 2.822 2.6437 1.2404 3.224 2.9976 1.2578 2.648 2.4372 1.2117 2.1419 0.9999 3615275 ACon1_001629 CC(=CCCC(C)(O)C(O)Cc1cc(cc(CC=C(C)C)c1O)C(=O)O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B08 compound treatment 0.2 0.021718 0.0189 0.262 0.03563 0.0305 0.977 0.76619 0.6755 0.4185 0.6187 3054974 ACon1_001630 COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B09 compound treatment 0.991 0.81272 0.7068 1.609 1.3826 0.9171 0.833 0.62219 0.5486 1.2543 0.979 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B10 compound treatment 0.115 -0.063282 -0.055 1.287 1.0606 0.7978 2.346 2.1352 1.1524 1.0941 0.7801 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B11 compound treatment 0.579 0.40072 0.3485 0.376 0.14963 0.128 0.692 0.48119 0.4243 0.52 0.9224 3559060 ACon1_001633 COc1cc2OC[C@@H]3Oc4c5C[C@H](Oc5ccc4C(=O)[C@]3(O)c2cc1OC)C(=C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B12 compound treatment 1.584 1.4057 0.957 2.175 1.9486 1.0722 1.492 1.2812 0.9153 1.7 0.9977 3076873 ACon1_001634 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c2ccc(O)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B13 mock treatment -0.324 -0.50228 -0.4368 -0.446 -0.67237 -0.575 -0.386 -0.59681 -0.5262 -0.888 -0.9938 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B14 mock treatment 1.098 0.91972 0.764 0.228 0.00163 0.0014 1.261 1.0502 0.8233 0.9172 0.8166 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B15 compound treatment 1.039 0.86072 0.7348 0.987 0.76063 0.6505 1.02 0.80919 0.7067 1.2078 0.9987 3615283 ACon1_001635 COc1cc(oc(=O)c1C)C(C)C=C(C)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B16 compound treatment -0.316 -0.49428 -0.4299 -0.211 -0.43737 -0.374 -0.152 -0.36281 -0.3199 -0.6488 -0.9929 3615285 ACon1_001636 OC(=O)c1cc(O)c(O)c(O)c1c2c(O)c(O)c3oc(=O)c4cc(O)c(O)c5oc(=O)c2c3c45 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B17 compound treatment 1.509 1.3307 0.9317 2.143 1.9166 1.0648 1.647 1.4362 0.9687 1.712 0.9984 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B18 compound treatment 0.976 0.79772 0.6938 0.818 0.59163 0.506 0.266 0.055193 0.0487 0.7208 0.838 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B19 compound treatment 1.5 1.3217 0.9286 2.026 1.7996 1.0366 1.515 1.3042 0.9236 1.6678 0.9985 3615295 ACon1_001639 COc1cc2c(cc1O)C(=O)CC3C(C)(C)C(=O)CCC32C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B20 compound treatment 1.471 1.2927 0.9184 1.675 1.4486 0.9383 1.4 1.1892 0.8806 1.5804 0.9997 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B21 compound treatment 1.903 1.7247 1.0509 3.297 3.0706 1.2676 2.194 1.9832 1.1187 1.9845 0.9969 3615299 ACon1_001641 COC1(C)C(O)C(=O)C(=C(Oc2cc(C)cc(O)c2C)C1=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B22 compound treatment -0.473 -0.65128 -0.5664 0.234 0.00763 0.0065 0.774 0.56319 0.4966 -0.0366 -0.0486 3615301 ACon1_001642 COc1cc(/C=C/COC2OC(CO)C(O)C(O)C2O)cc3C(CO)C(Oc31)c4ccc(OC)c(OC)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B23 compound treatment 1.826 1.6477 1.03 2.523 2.2966 1.1448 2.752 2.5412 1.2301 1.9659 0.9974 3615306 ACon1_001643 COc1cc2oc(cc(=O)c2c(OC)c1OC)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 B24 compound treatment 1.118 0.93972 0.7736 1.875 1.6486 0.997 1.576 1.3652 0.9449 1.5678 0.9945 3558267 ACon1_001644 C[C@@]12CC[C@@H](O)C(=C)C2C[C@@H](CC1)C(=C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C01 compound treatment -0.156 -0.33428 -0.2907 0.499 0.27263 0.2332 1.847 1.6362 1.0296 0.5612 0.5125 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C02 compound treatment 1.036 0.85772 0.7333 0.538 0.31163 0.2665 1.484 1.2732 0.9124 1.104 0.9196 3615312 ACon1_001646 OCC1OC(OCC2OC(OC(CCc3ccccc3)CC(=O)CCc4ccccc4)C(O)C(O)C2O)C(O)C(O)C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C03 compound treatment -0.063 -0.24128 -0.2098 0.336 0.10963 0.0938 0.579 0.36819 0.3246 0.1204 0.3027 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C04 compound treatment -0.159 -0.33728 -0.2933 0.882 0.65563 0.5607 0.44 0.22919 0.2021 0.271 0.408 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C05 compound treatment 1.513 1.3347 0.9331 1.421 1.1946 0.851 1.495 1.2842 0.9164 1.5591 0.9992 3553387 ACon1_001649 CC(=O)OC1CC2C(C=C1C)C(C(CC2(C)O)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C06 compound treatment 1.66 1.4817 0.9812 1.413 1.1866 0.848 2.949 2.7382 1.2626 1.785 0.9862 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C07 compound treatment 1.0 0.82172 0.7147 1.102 0.87563 0.714 1.255 1.0442 0.8207 1.2986 0.9978 3558295 ACon1_001651 CC(C)c1cc2CCC3C(C)(C)C[C@H](O)C[C@]3(C)c2cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C08 compound treatment 2.17 1.9917 1.1162 3.088 2.8616 1.2386 2.655 2.4442 1.213 2.0598 0.999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C09 compound treatment -0.792 -0.97028 -0.8439 -1.351 -1.5774 -1.349 -1.511 -1.7218 -1.5181 -2.1425 -0.9742 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C10 compound treatment 1.951 1.7727 1.0634 2.73 2.5036 1.1821 2.633 2.4222 1.209 1.9945 0.9985 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C11 mock treatment -1.797 -1.9753 -1.7179 -1.113 -1.3394 -1.1455 -0.974 -1.1848 -1.0446 -2.2563 -0.9751 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C12 mock treatment -1.056 -1.2343 -1.0735 -1.231 -1.4574 -1.2464 -0.985 -1.1958 -1.0543 -1.9481 -0.9971 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C13 compound treatment 1.845 1.6667 1.0353 0.036 -0.19037 -0.1628 0.689 0.47819 0.4216 0.7471 0.6614 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C14 compound treatment 0.801 0.62272 0.5416 0.548 0.32163 0.2751 1.063 0.85219 0.7293 0.8926 0.9404 3615331 ACon1_001656 CCCCCCCCC/C=C/CCCCC(=O)C1C(=O)CCC(O)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C15 mock treatment 0.228 0.049718 0.0432 -0.157 -0.38337 -0.3279 -0.173 -0.38381 -0.3384 -0.3597 -0.7602 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C16 mock treatment 0.14 -0.038282 -0.0333 1.115 0.88863 0.7203 0.617 0.40619 0.3581 0.6034 0.7495 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C17 compound treatment -0.016 -0.19428 -0.169 0.675 0.44863 0.3837 0.72 0.50919 0.4489 0.3832 0.6238 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C18 compound treatment 1.917 1.7387 1.0546 0.894 0.66763 0.571 2.767 2.5562 1.2327 1.6502 0.9595 3615339 ACon1_001658 CC(C)/C=C/C=C(\C)/CCC\C(=C\COc1c(O)cc2C(=O)NCc2c1O)\C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C19 compound treatment 1.367 1.1887 0.8799 1.782 1.5556 0.9706 1.624 1.4132 0.9611 1.6233 0.9991 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C20 compound treatment 0.835 0.65672 0.5712 1.273 1.0466 0.7919 1.598 1.3872 0.9524 1.3368 0.9801 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C21 compound treatment -0.653 -0.83128 -0.723 -0.373 -0.59937 -0.5126 -1.164 -1.3748 -1.2121 -1.4132 -0.9411 3558893 ACon1_001661 Oc1ccc(CCNC(=O)/C=C/c2ccc(O)c(O)c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C22 compound treatment 0.154 -0.024282 -0.0211 0.579 0.35263 0.3016 0.016 -0.19481 -0.1718 0.0628 0.1805 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C23 compound treatment -0.135 -0.31328 -0.2725 0.812 0.58563 0.5008 0.326 0.11519 0.1016 0.1905 0.3289 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 C24 compound treatment -1.205 -1.3833 -1.2031 -1.029 -1.2554 -1.0736 -1.145 -1.3558 -1.1954 -2.0046 -0.9987 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D01 compound treatment -0.152 -0.33028 -0.2873 -0.175 -0.40137 -0.3433 0.34 0.12919 0.1139 -0.2983 -0.6458 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D02 compound treatment 2.314 2.1357 1.1474 1.669 1.4426 0.9364 2.575 2.3642 1.1982 1.8949 0.9947 3615355 ACon1_001666 O[C@@H]1CC(=O)c2cccc(O)c2[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D03 compound treatment 2.706 2.5277 1.2212 3.534 3.3076 1.2976 3.593 3.3822 1.3512 2.2344 0.9991 3615359 ACon1_001667 OCCCCC/C=C\C/C=C\C(O)CC1CCC(CC(=O)O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D04 compound treatment 1.635 1.4567 0.9734 2.786 2.5596 1.1916 3.266 3.0552 1.3092 2.0058 0.9929 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D05 compound treatment 1.484 1.3057 0.923 1.021 0.79463 0.6728 2.111 1.9002 1.099 1.5558 0.9816 3615365 ACon1_001669 Cc1cc(O)c2c(=O)c3c(cc(O)cc3oc2c1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D06 compound treatment 1.113 0.93472 0.7712 1.424 1.1976 0.8521 0.971 0.76019 0.6702 1.3242 0.9953 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D07 compound treatment -0.407 -0.58528 -0.509 -0.197 -0.42337 -0.3621 -0.25 -0.46081 -0.4063 -0.7375 -0.9897 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D08 compound treatment 2.293 2.1147 1.143 2.229 2.0026 1.0844 2.543 2.3322 1.1921 1.9743 0.9993 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D09 compound treatment 1.165 0.98672 0.7954 1.02 0.79363 0.6723 0.611 0.40019 0.3528 1.0511 0.9559 3615375 ACon1_001673 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D10 compound treatment 0.171 -0.0072825 -0.0063 0.055 -0.17137 -0.1466 0.2 -0.010807 -0.0095 -0.0938 -0.6379 3559785 ACon1_001674 COc1ccc(cc1)C2CC(=O)c3c(O)c(CC=C(C)C)c(O)cc3O2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D11 mock treatment 0.273 0.094718 0.0824 0.327 0.10063 0.0861 0.24 0.029193 0.0257 0.1121 0.9198 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D12 mock treatment -0.302 -0.48028 -0.4177 -0.301 -0.52737 -0.451 -0.35 -0.56081 -0.4945 -0.787 -0.9976 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D13 compound treatment 0.474 0.29572 0.2572 -0.496 -0.72237 -0.6178 0.657 0.44619 0.3934 0.0189 0.0244 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D14 compound treatment 1.42 1.2417 0.8999 1.616 1.3896 0.9194 1.583 1.3722 0.9473 1.5973 0.9998 3615378 ACon1_001676 CCCCCCc1cc(O)c(C)c(OC(=O)C)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D15 mock treatment 0.667 0.48872 0.425 0.319 0.09263 0.0792 0.464 0.25319 0.2232 0.42 0.8632 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D16 mock treatment 1.012 0.83372 0.7209 0.159 -0.06737 -0.0576 0.648 0.43719 0.3855 0.6055 0.7388 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D17 compound treatment 2.169 1.9907 1.116 2.186 1.9596 1.0748 2.256 2.0452 1.1328 1.9188 0.9998 3615380 ACon1_001677 COc1cc(oc(=O)c1C)C(C)CC(C)(O)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D18 compound treatment 1.257 1.0787 0.8356 1.16 0.93363 0.7417 1.142 0.93119 0.7688 1.3545 0.9987 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D19 compound treatment 2.737 2.5587 1.2264 3.176 2.9496 1.2511 2.65 2.4392 1.2121 2.1302 0.9999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D20 compound treatment 0.202 0.023718 0.0206 0.991 0.76463 0.6539 1.526 1.3152 0.9275 0.925 0.8149 3615386 ACon1_001680 COc1ccc(/C=C/c2cc(OC)cc(O)c2CC=C(C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D21 compound treatment 2.392 2.2137 1.1633 1.49 1.2636 0.8763 1.451 1.2402 0.9001 1.6973 0.9913 3615390 ACon1_001681 CC/C=C\CC/1C(=O)C=C\C1=C\CCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D22 compound treatment 1.15 0.97172 0.7885 1.151 0.92463 0.7375 0.23 0.019193 0.0169 0.8908 0.825 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D23 compound treatment 0.104 -0.074282 -0.0646 -0.304 -0.53037 -0.4536 -0.007 -0.21781 -0.192 -0.41 -0.8254 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 D24 compound treatment 1.705 1.5267 0.995 1.786 1.5596 0.9718 1.526 1.3152 0.9275 1.671 0.9996 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E01 mock treatment 0.208 0.029718 0.0258 0.99 0.76363 0.6531 -0.663 -0.87381 -0.7704 -0.0528 -0.0523 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E02 mock treatment 0.515 0.33672 0.2928 1.051 0.82463 0.6884 1.158 0.94719 0.7764 1.0148 0.9412 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E03 compound treatment 2.969 2.7907 1.2633 2.963 2.7366 1.2199 1.774 1.5632 1.0083 2.0158 0.9955 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E04 compound treatment 0.873 0.69472 0.6042 0.469 0.24263 0.2075 1.095 0.88419 0.7456 0.8991 0.9157 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E05 compound treatment 1.81 1.6317 1.0255 1.704 1.4776 0.9473 1.851 1.6402 1.0308 1.7341 0.9993 3557658 ACon1_001687 COc1c(oc2cc(O)cc(O)c2c1=O)c3ccc(O)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E06 compound treatment 1.614 1.4357 0.9667 2.208 1.9816 1.0797 1.468 1.2572 0.9065 1.7049 0.9973 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E07 compound treatment 0.667 0.48872 0.425 0.544 0.31763 0.2716 0.19 -0.020807 -0.0183 0.3916 0.7759 3552666 ACon1_001689 C[C@@H]1C[C@H]2OCC3=CCC[C@@H]([C@@]23CO)[C@]1(CC(O)c4ccoc4)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E08 compound treatment -0.219 -0.39728 -0.3455 -0.071 -0.29737 -0.2543 0.171 -0.039807 -0.0351 -0.3666 -0.8516 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E09 mock treatment -1.4 -1.5783 -1.3727 -1.549 -1.7754 -1.5183 -0.943 -1.1538 -1.0173 -2.2564 -0.9872 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E10 mock treatment -0.134 -0.31228 -0.2716 -0.676 -0.90237 -0.7717 -0.409 -0.61981 -0.5465 -0.9179 -0.9329 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E11 compound treatment 1.0 0.82172 0.7147 0.682 0.45563 0.3897 0.519 0.30819 0.2717 0.7945 0.9258 3615414 ACon1_001691 CC(C)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E12 compound treatment -0.475 -0.65328 -0.5682 0.283 0.05663 0.0484 0.308 0.097193 0.0857 -0.2506 -0.4346 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E13 compound treatment 1.964 1.7857 1.0668 1.789 1.5626 0.9727 1.753 1.5422 1.002 1.756 0.9992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E14 compound treatment 2.303 2.1247 1.1451 2.84 2.6136 1.2005 2.154 1.9432 1.1093 1.9947 0.9995 3615420 ACon1_001694 CC1CCC2(C)C(CC(O)C(O)C2(O)CO)C1(C)CCc3ccoc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E15 compound treatment 1.175 0.99672 0.7999 1.776 1.5496 0.9689 0.342 0.13119 0.1157 1.088 0.8623 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E16 compound treatment 3.033 2.8547 1.2728 2.701 2.4746 1.1771 3.486 3.2752 1.3381 2.187 0.9986 3615425 ACon1_001696 CCCCCC[C@H](O)/C=C/CC1=C(O)CC[C@H](O)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E17 mock treatment 0.0 -0.17828 -0.1551 -0.217 -0.44337 -0.3792 -0.082 -0.29281 -0.2582 -0.4575 -0.9448 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E18 mock treatment -1.473 -1.6513 -1.4361 -0.402 -0.62837 -0.5374 -1.449 -1.6598 -1.4634 -1.9843 -0.9362 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E19 compound treatment 0.976 0.79772 0.6938 1.163 0.93663 0.7431 1.471 1.2602 0.9076 1.3536 0.9932 3558102 ACon1_001697 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E20 compound treatment 1.368 1.1897 0.8802 1.398 1.1716 0.8422 0.781 0.57019 0.5027 1.2847 0.9748 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E21 compound treatment 0.553 0.37472 0.3259 0.199 -0.02737 -0.0234 0.717 0.50619 0.4463 0.4323 0.7816 3615429 ACon1_001699 OC(CCc1ccc(O)c(O)c1)CC(=O)CCc2ccc(O)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E22 compound treatment 1.204 1.0257 0.8128 -0.266 -0.49237 -0.4211 0.282 0.071193 0.0628 0.2624 0.286 3559178 ACon1_001700 CC1(CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21)OC(=O)/C=C/c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E23 compound treatment 0.374 0.19572 0.1702 0.43 0.20363 0.1741 0.037 -0.17381 -0.1532 0.1103 0.3835 3615432 ACon1_001701 CC(=O)NC(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 E24 compound treatment 1.354 1.1757 0.8748 1.795 1.5686 0.9744 1.379 1.1682 0.8723 1.5713 0.9986 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F01 mock treatment -0.033 -0.21128 -0.1838 -0.009 -0.23537 -0.2013 -0.167 -0.37781 -0.3331 -0.4146 -0.9634 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F02 mock treatment 0.591 0.41272 0.3589 0.652 0.42563 0.364 1.097 0.88619 0.7466 0.8485 0.9377 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F03 compound treatment 2.211 2.0327 1.1253 1.632 1.4056 0.9246 1.546 1.3352 0.9346 1.7231 0.9957 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F04 compound treatment 1.771 1.5927 1.0144 1.705 1.4786 0.9476 2.256 2.0452 1.1328 1.7868 0.9973 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F05 compound treatment 2.153 1.9747 1.1123 2.034 1.8076 1.0386 2.277 2.0662 1.1374 1.8985 0.9993 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F06 compound treatment 3.506 3.3277 1.3354 2.523 2.2966 1.1448 1.399 1.1882 0.8802 1.9402 0.9864 3554104 ACon1_001706 CCC(C)(NC(=O)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)N)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F07 compound treatment 2.97 2.7917 1.2634 4.25 4.0236 1.3734 2.468 2.2572 1.1774 2.2022 0.998 3615443 ACon1_001707 COc1cc(O)c2c(=O)oc(/C=C/C(=O)O)cc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F08 compound treatment 2.055 1.8767 1.0894 2.583 2.3566 1.156 2.596 2.3852 1.2021 1.9904 0.9992 3559796 ACon1_001708 CC(=O)OC1CCC2(C)C(CC[C@@H]3[C@@H]2CCC4(C)C(CCC34O)C5=CC(=O)OC5)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F09 mock treatment -0.703 -0.88128 -0.7665 -0.656 -0.88237 -0.7546 -0.206 -0.41681 -0.3675 -1.0904 -0.9593 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F10 mock treatment 2.89 2.7117 1.2512 -0.231 -0.45737 -0.3912 0.636 0.42519 0.3749 0.713 0.5229 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F11 compound treatment 1.906 1.7277 1.0517 2.341 2.1146 1.1086 2.234 2.0232 1.1278 1.8984 0.9996 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F12 compound treatment 0.821 0.64272 0.559 0.896 0.66963 0.5727 0.747 0.53619 0.4728 0.9263 0.9966 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F13 compound treatment 2.105 1.9267 1.1012 3.403 3.1766 1.2814 2.782 2.5712 1.2353 2.0888 0.998 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F14 compound treatment 2.108 1.9297 1.102 2.03 1.8036 1.0376 2.522 2.3112 1.1881 1.9212 0.9985 3615454 ACon1_001712 CC1CCC2C(C)(C)CCCC2(C)C1(O)C/C=C(\CCOC(=O)C)/C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F15 compound treatment 4.038 3.8597 1.3932 2.544 2.3176 1.1488 1.562 1.3512 0.9401 2.0104 0.9875 3615457 ACon1_001713 CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F16 compound treatment -0.167 -0.34528 -0.3003 -0.63 -0.85637 -0.7324 -0.956 -1.1668 -1.0288 -1.1902 -0.9169 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F17 mock treatment -0.103 -0.28128 -0.2446 0.01 -0.21637 -0.185 -0.114 -0.32481 -0.2864 -0.4134 -0.9852 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F18 mock treatment 0.588 0.40972 0.3563 0.983 0.75663 0.6471 0.043 -0.16781 -0.148 0.4939 0.6556 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F19 compound treatment 2.813 2.6347 1.239 4.241 4.0146 1.3726 0.982 0.77119 0.6799 1.9003 0.9646 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F20 compound treatment -0.883 -1.0613 -0.923 -0.023 -0.24937 -0.2133 -0.072 -0.28281 -0.2493 -0.8 -0.8167 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F21 compound treatment 0.248 0.069718 0.0606 2.294 2.0676 1.0986 1.25 1.0392 0.8185 1.1418 0.8327 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F22 compound treatment -0.568 -0.74628 -0.6491 -0.382 -0.60837 -0.5203 0.214 0.003193 0.0028 -0.6735 -0.8096 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F23 compound treatment 3.412 3.2337 1.3239 1.112 0.88563 0.7188 3.626 3.4152 1.3552 1.9618 0.9682 3615473 ACon1_001719 CCCCCCCCC#CC#C/C=C/CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 F24 compound treatment 0.486 0.30772 0.2676 1.788 1.5616 0.9724 1.423 1.2122 0.8895 1.2295 0.9143 3615477 ACon1_001720 COc1cc(nc(/C=N/O)c1SC)c2ccccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G01 compound treatment 2.79 2.6117 1.2352 -0.486 -0.71237 -0.6092 1.113 0.90219 0.7546 0.7971 0.5075 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G02 compound treatment -0.033 -0.21128 -0.1838 -0.209 -0.43537 -0.3723 0.781 0.57019 0.5027 -0.0308 -0.0473 3615484 ACon1_001722 CC1OC(Oc2ccc(cc2)c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)C(O)C(O)C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G03 mock treatment -0.357 -0.53528 -0.4655 -0.582 -0.80837 -0.6913 0.354 0.14319 0.1263 -0.595 -0.7059 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G04 mock treatment 0.223 0.044718 0.0389 0.65 0.42363 0.3623 0.3 0.089193 0.0786 0.277 0.7432 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G05 compound treatment 2.486 2.3077 1.1816 0.406 0.17963 0.1536 1.861 1.6502 1.0336 1.3677 0.867 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G06 compound treatment 1.119 0.94072 0.774 0.245 0.01863 0.0159 0.571 0.36019 0.3176 0.6394 0.7641 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G07 compound treatment 0.99 0.81172 0.706 1.383 1.1566 0.8364 0.654 0.44319 0.3908 1.1161 0.9603 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G08 compound treatment 0.612 0.43372 0.3772 0.516 0.28963 0.2477 0.381 0.17019 0.1501 0.4474 0.9408 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G09 compound treatment -0.098 -0.27628 -0.2403 1.2 0.97363 0.76 -0.187 -0.39781 -0.3507 0.0975 0.112 3559858 ACon1_001727 CCCCC[C@H](O)[C@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G10 compound treatment 1.044 0.86572 0.7374 1.104 0.87763 0.7149 0.784 0.57319 0.5054 1.1303 0.9874 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G11 compound treatment -0.856 -1.0343 -0.8995 -0.621 -0.84737 -0.7247 -1.126 -1.3368 -1.1786 -1.6182 -0.9806 3557471 ACon1_001729 COC(=O)c1cccc2oc3cc(C)cc(O)c3c(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G12 compound treatment -0.698 -0.87628 -0.7621 0.231 0.00463 0.004 -0.075 -0.28581 -0.252 -0.5832 -0.7266 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G13 compound treatment 1.97 1.7917 1.0683 0.719 0.49263 0.4213 2.577 2.3662 1.1986 1.552 0.935 3615503 ACon1_001731 CCCCCCCCCCCCCCCC(=O)CCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G14 compound treatment -0.167 -0.34528 -0.3003 0.353 0.12663 0.1083 0.391 0.18019 0.1589 -0.0191 -0.0536 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G15 compound treatment 0.764 0.58572 0.5094 1.277 1.0506 0.7935 1.229 1.0182 0.8092 1.2194 0.9814 3615506 ACon1_001733 Cc1ccc(c(O)c1)C(O)(CO)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G16 compound treatment -0.697 -0.87528 -0.7612 0.721 0.49463 0.423 0.906 0.69519 0.6129 0.1586 0.1489 3615508 ACon1_001734 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(O)c2)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G17 compound treatment 1.342 1.1637 0.8701 0.563 0.33663 0.2879 1.648 1.4372 0.969 1.228 0.9207 3615509 ACon1_001735 COc1cccc2C(=O)c3c(C(O)c12)c(SCC(NC(=O)C)C(=O)O)cc4C(O)C(C)CC(=O)c43 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G18 compound treatment 1.425 1.2467 0.9017 3.15 2.9236 1.2475 3.152 2.9412 1.2932 1.9875 0.9886 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G19 mock treatment -0.652 -0.83028 -0.7221 -0.823 -1.0494 -0.8974 -0.707 -0.91781 -0.8092 -1.4022 -0.9961 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G20 mock treatment -0.752 -0.93028 -0.8091 -0.9 -1.1264 -0.9633 -1.19 -1.4008 -1.2351 -1.7363 -0.9849 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G21 compound treatment -0.617 -0.79528 -0.6917 -0.395 -0.62137 -0.5314 -1.242 -1.4528 -1.2809 -1.4457 -0.9329 2106469 ACon1_001737 COc1ccc2ccc(=O)oc2c1C(O)C(O)C(=C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G22 compound treatment -0.396 -0.57428 -0.4995 0.957 0.73063 0.6249 1.039 0.82819 0.7168 0.4862 0.4527 3615514 ACon1_001738 COC1=CC(=O)OC1C(O)C(O)C(OC(=O)C)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G23 compound treatment 0.865 0.68672 0.5972 0.324 0.09763 0.0835 0.1 -0.11081 -0.0977 0.3366 0.551 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 G24 compound treatment 0.216 0.037718 0.0328 0.828 0.60163 0.5145 0.464 0.25319 0.2232 0.4449 0.7919 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H01 compound treatment 1.765 1.5867 1.0127 3.023 2.7966 1.229 2.227 2.0162 1.1262 1.9445 0.9969 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H02 compound treatment 5.068 4.8897 1.4793 3.769 3.5426 1.3247 5.565 5.3542 1.5239 2.4987 0.9983 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H03 mock treatment 1.123 0.94472 0.7759 -0.507 -0.73337 -0.6272 -0.678 -0.88881 -0.7836 -0.3666 -0.2889 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H04 mock treatment 0.587 0.40872 0.3555 0.071 -0.15537 -0.1329 0.11 -0.10081 -0.0889 0.0772 0.1981 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H05 compound treatment 2.55 2.3717 1.1936 1.1 0.87363 0.713 2.429 2.2182 1.1696 1.776 0.9775 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H06 compound treatment 2.048 1.8697 1.0877 2.165 1.9386 1.07 1.371 1.1602 0.8692 1.7475 0.9952 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H07 compound treatment 0.866 0.68772 0.5981 1.155 0.92863 0.7393 1.259 1.0482 0.8224 1.247 0.9918 2060370 ACon1_001745 COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5c(OC)cc4c3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H08 compound treatment 3.613 3.4347 1.348 3.385 3.1586 1.2791 3.434 3.2232 1.3315 2.2855 0.9998 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H09 compound treatment 2.213 2.0347 1.1258 1.727 1.5006 0.9543 1.584 1.3732 0.9477 1.7481 0.9967 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H10 compound treatment 0.887 0.70872 0.6164 -0.498 -0.72437 -0.6195 0.083 -0.12781 -0.1127 -0.0669 -0.0759 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H11 compound treatment -0.027 -0.20528 -0.1785 -0.739 -0.96537 -0.8256 -0.114 -0.32481 -0.2864 -0.7451 -0.8354 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H12 compound treatment -0.136 -0.31428 -0.2733 -0.061 -0.28737 -0.2458 0.114 -0.096807 -0.0854 -0.349 -0.9248 3615541 ACon1_001750 CCCC1=CC(=O)C(O)C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H13 compound treatment 0.247 0.068718 0.0598 0.618 0.39163 0.3349 -0.169 -0.37981 -0.3349 0.0345 0.0724 3558466 ACon1_001751 O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H14 compound treatment 2.839 2.6607 1.2431 2.119 1.8926 1.0592 1.925 1.7142 1.0513 1.9362 0.9969 3615544 ACon1_001752 C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@]41CCC5(COC(O)C5)O4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H15 compound treatment 1.709 1.5307 0.9962 0.981 0.75463 0.6454 1.129 0.91819 0.7625 1.388 0.9838 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H16 compound treatment 3.328 3.1497 1.3133 2.274 2.0476 1.0943 4.086 3.8752 1.4054 2.2014 0.9948 3615551 ACon1_001754 COc1cc2C[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)C)c4cc5OCOc5cc4-c2c(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H17 compound treatment 3.11 2.9317 1.2839 2.858 2.6316 1.2034 2.831 2.6202 1.2435 2.154 0.9997 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H18 compound treatment 0.023 -0.15528 -0.1351 0.078 -0.14837 -0.1269 0.0 -0.21081 -0.1859 -0.2585 -0.9851 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H19 mock treatment -0.573 -0.75128 -0.6534 -0.759 -0.98537 -0.8427 -0.605 -0.81581 -0.7193 -1.2791 -0.9944 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H20 mock treatment 0.013 -0.16528 -0.1437 0.13 -0.09637 -0.0824 0.453 0.24219 0.2135 -0.0073 -0.027 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H21 compound treatment 1.527 1.3487 0.9379 1.525 1.2986 0.8887 0.798 0.58719 0.5177 1.3535 0.9724 3615562 ACon1_001757 CC1CCC2C(C)(C=O)C(O)CCC2(C)C1CC/C(=C\C(=O)O)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H22 compound treatment 2.1 1.9217 1.1001 -0.032 -0.25837 -0.221 2.158 1.9472 1.1103 1.1486 0.7276 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H23 compound treatment 0.363 0.18472 0.1607 0.212 -0.01437 -0.0123 -0.157 -0.36781 -0.3243 -0.1016 -0.2805 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 H24 compound treatment 1.604 1.4257 0.9635 1.718 1.4916 0.9516 1.316 1.1052 0.8467 1.5945 0.9984 1055133 ACon1_001760 COc1ccc2C(OC(=O)c2c1OC)C3N(C)CCc4cc5OCOc5c(OC)c34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I01 compound treatment 2.293 2.1147 1.143 3.532 3.3056 1.2974 3.133 2.9222 1.2904 2.154 0.9984 3615574 ACon1_001761 CNC1CCC23CC34CCC5(C)C(C(C)N(C)C(=O)C)C(O)CC5(C)C4CCC2C1=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I02 compound treatment 3.372 3.1937 1.3189 3.752 3.5256 1.3228 2.831 2.6202 1.2435 2.2432 0.9996 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I03 compound treatment 0.253 0.074718 0.065 -0.591 -0.81737 -0.699 -0.272 -0.48281 -0.4257 -0.6118 -0.7452 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I04 compound treatment 1.567 1.3887 0.9513 1.256 1.0296 0.7846 1.913 1.7022 1.048 1.6073 0.9932 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I05 mock treatment -0.155 -0.33328 -0.2899 -0.662 -0.88837 -0.7598 -0.59 -0.80081 -0.7061 -1.0136 -0.9412 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I06 mock treatment -1.377 -1.5553 -1.3526 -0.447 -0.67337 -0.5759 -1.546 -1.7568 -1.5489 -2.0077 -0.9401 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I07 compound treatment 1.282 1.1037 0.846 1.887 1.6606 1.0003 2.41 2.1992 1.1657 1.739 0.9917 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I08 compound treatment 0.584 0.40572 0.3529 0.573 0.34663 0.2964 0.515 0.30419 0.2682 0.5297 0.9934 3615588 ACon1_001766 C[C@H]1[C@H](O)C=CC2=CC(=O)[C@@](O)(C[C@]12C)C(=C)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I09 compound treatment -0.222 -0.40028 -0.3481 -0.557 -0.78337 -0.67 -0.133 -0.34381 -0.3031 -0.7628 -0.9376 3554244 ACon1_001767 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I10 compound treatment 3.128 2.9497 1.2864 2.497 2.2706 1.1399 2.623 2.4122 1.2071 2.0977 0.9988 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I11 compound treatment 1.01 0.83172 0.7199 1.469 1.2426 0.8687 0.708 0.49719 0.4384 1.1703 0.9668 3555007 ACon1_001769 COc1cc(OC)c2c(O)c3C(=O)CC(C)(O)Oc3cc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I12 compound treatment 2.537 2.3587 1.1912 2.616 2.3896 1.1621 2.081 1.8702 1.0917 1.9889 0.9993 3615597 ACon1_001770 COC1OC(=O)C(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43CO4)C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I13 compound treatment 1.366 1.1877 0.8795 2.188 1.9616 1.0752 1.701 1.4902 0.9859 1.6978 0.9967 3615600 ACon1_001771 COc1ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I14 compound treatment 3.0 2.8217 1.2679 3.459 3.2326 1.2884 2.032 1.8212 1.0794 2.0991 0.997 3615602 ACon1_001772 COc1cc(O)c-2c(CCc3cc(O)c(OC)cc32)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I15 compound treatment 0.567 0.38872 0.3381 0.069 -0.15737 -0.1346 -0.538 -0.74881 -0.6602 -0.2637 -0.3498 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I16 compound treatment 0.144 -0.034282 -0.0298 -0.456 -0.68237 -0.5836 0.383 0.17219 0.1518 -0.2665 -0.4414 3615608 ACon1_001774 CC1(C)C2CC[C@]3(C[C@H]4CC[C@H]3[C@@]52CC[C@@]1(O)OC5)CC4(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I17 compound treatment -0.609 -0.78728 -0.6847 -0.774 -1.0004 -0.8555 -0.599 -0.80981 -0.714 -1.3015 -0.9951 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I18 compound treatment -0.57 -0.74828 -0.6508 -1.029 -1.2554 -1.0736 -0.807 -1.0178 -0.8974 -1.5137 -0.9809 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I19 compound treatment 2.337 2.1587 1.1522 2.636 2.4096 1.1657 2.211 2.0002 1.1226 1.9863 0.9999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I20 compound treatment 0.262 0.083718 0.0728 0.276 0.04963 0.0424 0.643 0.43219 0.3811 0.2865 0.7342 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I21 mock treatment -0.383 -0.56128 -0.4882 -0.83 -1.0564 -0.9034 -0.117 -0.32781 -0.289 -0.9703 -0.9096 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I22 mock treatment 0.523 0.34472 0.2998 0.388 0.16163 0.1382 0.544 0.33319 0.2938 0.4225 0.9561 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I23 compound treatment -0.01 -0.18828 -0.1638 -0.183 -0.40937 -0.3501 -0.064 -0.27481 -0.2423 -0.4366 -0.957 3615618 ACon1_001779 COc1cc(CCC(=O)O)oc(=O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 I24 compound treatment 3.619 3.4407 1.3487 2.459 2.2326 1.1325 3.264 3.0532 1.3089 2.1882 0.9972 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J01 compound treatment -0.075 -0.25328 -0.2203 0.268 0.04163 0.0356 0.109 -0.10181 -0.0898 -0.1584 -0.6588 3615624 ACon1_001781 CC(=CCc1c(O)ccc2cc(O)c(=O)oc12)COC3OC(CO)C(O)C(O)C3O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J02 compound treatment 2.285 2.1067 1.1413 2.874 2.6476 1.206 2.738 2.5272 1.2277 2.064 0.9995 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J03 compound treatment 2.594 2.4157 1.2016 0.861 0.63463 0.5427 0.226 0.015193 0.0134 1.0148 0.7697 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J04 compound treatment 0.711 0.53272 0.4633 4.07 3.8436 1.3561 4.354 4.1432 1.4311 1.8767 0.9266 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J05 mock treatment 1.341 1.1627 0.8697 1.496 1.2696 0.8785 1.571 1.3602 0.9432 1.5539 0.9993 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J06 mock treatment 0.654 0.47572 0.4137 0.672 0.44563 0.3811 0.135 -0.075807 -0.0668 0.4203 0.742 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J07 compound treatment 0.472 0.29372 0.2554 1.04 0.81363 0.6827 0.051 -0.15981 -0.1409 0.4603 0.62 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J08 compound treatment 1.646 1.4677 0.9768 1.912 1.6856 1.007 1.189 0.97819 0.791 1.602 0.9947 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J09 compound treatment 0.129 -0.049282 -0.0429 1.811 1.5846 0.979 0.932 0.72119 0.6359 0.9076 0.7769 3557709 ACon1_001787 COc1cc(cc(OC)c1O)C2C(COC3OC(CO)C(O)C(O)C3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J10 compound treatment -0.318 -0.49628 -0.4316 0.745 0.51863 0.4435 2.074 1.8632 1.0899 0.6362 0.5076 3559803 ACon1_001788 CC12CC[C@H]3C(CCC4(O)CC(O)CCC34O)C2(O)CCC1C5=CC(=O)OC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J11 compound treatment 2.605 2.4267 1.2036 2.075 1.8486 1.0486 2.162 1.9512 1.1112 1.9419 0.9984 3559166 ACon1_001789 COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5ccc4c3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J12 compound treatment 0.888 0.70972 0.6172 2.905 2.6786 1.2109 2.261 2.0502 1.1339 1.7101 0.9662 3615637 ACon1_001790 O[C@@H]1CO[C@@H](OC(CCc2ccc(O)cc2)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J13 compound treatment 1.078 0.89972 0.7543 1.457 1.2306 0.8644 1.32 1.1092 0.8484 1.4244 0.9983 3557350 ACon1_001791 C[C@@H]1CC(=O)c2c(C1)ccc3C(=O)c4c(O)cccc4C(=O)c32 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J14 compound treatment 1.51 1.3317 0.932 1.38 1.1536 0.8353 1.515 1.3042 0.9236 1.5536 0.9988 3615642 ACon1_001792 CC1(CCCC2(C)C3CCC(=C)C(C=C)C3CCC12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J15 compound treatment 3.819 3.6407 1.3708 1.697 1.4706 0.9451 2.346 2.1352 1.1524 2.0024 0.9889 3615644 ACon1_001793 Cc1cc2c(CO)cc(SCC(O)C(=O)O)cc2o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J16 compound treatment 0.515 0.33672 0.2928 2.856 2.6296 1.2031 1.258 1.0472 0.822 1.3382 0.9004 3615646 ACon1_001794 OCC1OC(Oc2c(O)cccc2COC(=O)C3(O)C=CCCC3=O)C(O)C(O)C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J17 compound treatment 0.349 0.17072 0.1485 0.493 0.26663 0.228 0.614 0.40319 0.3555 0.4226 0.944 3615649 ACon1_001795 OC(CNC(=O)/C=C/c1ccc(O)cc1)c2ccc(O)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J18 compound treatment 2.961 2.7827 1.2621 2.91 2.6836 1.2117 0.983 0.77219 0.6808 1.8213 0.9701 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J19 compound treatment 2.695 2.5167 1.2193 3.855 3.6286 1.334 3.192 2.9812 1.2989 2.2241 0.9993 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J20 compound treatment -0.598 -0.77628 -0.6751 0.17 -0.05637 -0.0482 -0.333 -0.54381 -0.4795 -0.6944 -0.8372 3615662 ACon1_001798 CC1OC(Oc2cc(O)c3c(=O)cc(oc3c2C4OC(CO)C(O)C(O)C4O)c5ccc(O)cc5)C(O)C(O)C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J21 mock treatment 0.464 0.28572 0.2485 0.116 -0.11037 -0.0944 0.539 0.32819 0.2894 0.256 0.6516 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J22 mock treatment -0.825 -1.0033 -0.8726 -0.478 -0.70437 -0.6024 1.065 0.85419 0.7304 -0.4299 -0.3339 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J23 compound treatment 3.568 3.3897 1.3428 3.016 2.7896 1.228 2.468 2.2572 1.1774 2.164 0.9985 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 J24 compound treatment -0.586 -0.76428 -0.6647 2.408 2.1816 1.1223 2.232 2.0212 1.1274 0.9151 0.5308 3615667 ACon1_001800 COc1ccc2nccc(C(O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K01 compound treatment 1.316 1.1377 0.8598 0.575 0.34863 0.2982 2.415 2.2042 1.1667 1.3422 0.9071 3615669 ACon1_001801 CCN1CC2(COC)CCC(O)C3(C4CC5C(O)C4C(O)(CC5OC)C6C(OC)C32)C61 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K02 compound treatment 0.668 0.48972 0.4259 1.573 1.3466 0.9051 0.586 0.37519 0.3308 0.9595 0.9106 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K03 compound treatment 0.64 0.46172 0.4016 1.118 0.89163 0.7218 1.461 1.2502 0.9039 1.1704 0.9559 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K04 compound treatment 0.308 0.12972 0.1128 0.124 -0.10237 -0.0875 1.368 1.1572 0.868 0.5157 0.5863 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K05 compound treatment 1.019 0.84072 0.7246 1.881 1.6546 0.9986 1.202 0.99119 0.7969 1.455 0.9906 3555002 ACon1_001805 COc1cc(oc(=O)c1)[C@H](Cc2ccccc2)NC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K06 compound treatment 1.396 1.2177 0.8909 2.333 2.1066 1.1069 3.089 2.8782 1.284 1.8948 0.9894 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K07 mock treatment -1.153 -1.3313 -1.1578 -0.636 -0.86237 -0.7375 -1.122 -1.3328 -1.1751 -1.7727 -0.981 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K08 mock treatment -0.817 -0.99528 -0.8656 -1.302 -1.5284 -1.3071 -0.772 -0.98281 -0.8665 -1.7547 -0.9796 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K09 compound treatment 1.717 1.5387 0.9986 1.551 1.3246 0.8977 0.835 0.62419 0.5503 1.4125 0.9734 3553885 ACon1_001807 CC1(CC(=O)O)CCC2(O1)C(=CCC3C(C)(C)C(O)CCC32C)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K10 compound treatment -0.198 -0.37628 -0.3273 1.359 1.1326 0.827 1.936 1.7252 1.0543 0.8972 0.6505 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K11 compound treatment 0.03 -0.14828 -0.129 0.619 0.39263 0.3358 -0.036 -0.24681 -0.2176 -0.0062 -0.0148 3558491 ACon1_001809 COc1cc(ccc1O)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K12 compound treatment -0.316 -0.49428 -0.4299 -0.945 -1.1714 -1.0018 -0.509 -0.71981 -0.6346 -1.193 -0.9458 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K13 compound treatment -0.458 -0.63628 -0.5534 -0.703 -0.92937 -0.7948 -0.498 -0.70881 -0.6249 -1.1392 -0.9884 3557476 ACon1_001811 OCC1OC(C(O)C(O)C1O)c2c(O)c(C3OCC(O)C(O)C3O)c4oc(cc(=O)c4c2O)c5ccc(O)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K14 compound treatment 0.097 -0.081282 -0.0707 -0.017 -0.24337 -0.2081 0.864 0.65319 0.5759 0.1715 0.2782 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K15 mock treatment -0.657 -0.83528 -0.7265 -0.294 -0.52037 -0.445 -0.129 -0.33981 -0.2996 -0.8493 -0.9405 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K16 mock treatment 0.372 0.19372 0.1685 -0.338 -0.56437 -0.4827 0.605 0.39419 0.3476 0.0193 0.0312 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K17 compound treatment 0.508 0.32972 0.2868 0.885 0.65863 0.5633 1.691 1.4802 0.9828 1.0582 0.9056 3615697 ACon1_001813 CC(=CCc1cc(CC(N)C(=O)O)ccc1O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K18 compound treatment 2.026 1.8477 1.0823 1.65 1.4236 0.9304 1.762 1.5512 1.0047 1.7421 0.9981 3615699 ACon1_001814 Cc1cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c(O)c1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K19 compound treatment 0.262 0.083718 0.0728 0.136 -0.09037 -0.0773 0.308 0.097193 0.0857 0.0469 0.3437 1012497 ACon1_001815 NC(Cc1c[nH]c2ccccc12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K20 compound treatment 0.617 0.43872 0.3816 -0.496 -0.72237 -0.6178 -0.393 -0.60381 -0.5324 -0.4437 -0.4929 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K21 compound treatment -0.622 -0.80028 -0.696 -0.404 -0.63037 -0.5391 -1.258 -1.4688 -1.295 -1.4608 -0.9328 3615703 ACon1_001817 COC(CCc1ccc(O)c(O)c1)CC(=O)CCc2ccc(O)c(O)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K22 compound treatment 1.481 1.3027 0.9219 2.06 1.8336 1.045 2.398 2.1872 1.1632 1.8072 0.9956 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K23 mock treatment -1.201 -1.3793 -1.1996 -1.423 -1.6494 -1.4106 -0.392 -0.60281 -0.5315 -1.8138 -0.9415 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 K24 mock treatment -1.442 -1.6203 -1.4092 -1.337 -1.5634 -1.337 -1.412 -1.6228 -1.4308 -2.4116 -0.9996 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L01 compound treatment 0.92 0.74172 0.6451 -0.402 -0.62837 -0.5374 1.271 1.0602 0.8276 0.54 0.458 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L02 compound treatment 4.149 3.9707 1.404 3.496 3.2696 1.293 3.037 2.8262 1.2762 2.2939 0.9991 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L03 compound treatment 3.0 2.8217 1.2679 4.298 4.0716 1.3778 5.405 5.1942 1.5134 2.4013 0.9974 3615714 ACon1_001821 COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1Cc3ccccc3O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L04 compound treatment 2.112 1.9337 1.1029 1.393 1.1666 0.8403 3.5 3.2892 1.3398 1.8955 0.9831 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L05 compound treatment 1.173 0.99472 0.799 1.009 0.78263 0.6664 1.116 0.90519 0.7561 1.2826 0.9972 3615720 ACon1_001823 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C=C3CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L06 compound treatment 1.114 0.93572 0.7717 1.532 1.3056 0.8911 0.449 0.23819 0.21 1.0813 0.903 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L07 mock treatment -0.505 -0.68328 -0.5943 -0.654 -0.88037 -0.7529 -0.623 -0.83381 -0.7352 -1.2022 -0.9948 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L08 mock treatment 0.068 -0.11028 -0.0959 0.356 0.12963 0.1109 0.219 0.008193 0.0072 0.0128 0.0872 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L09 compound treatment 3.288 3.1097 1.3081 2.23 2.0036 1.0847 1.663 1.4522 0.9738 1.9437 0.9924 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L10 compound treatment 3.236 3.0577 1.3012 1.939 1.7126 1.0142 2.273 2.0622 1.1365 1.993 0.9948 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L11 compound treatment -0.284 -0.46228 -0.4021 0.256 0.02963 0.0253 -0.079 -0.28981 -0.2555 -0.365 -0.7652 3615725 ACon1_001827 COC(=O)C(NC(=O)c1cccc(NC=O)c1O)C(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L12 compound treatment 0.857 0.67872 0.5903 0.702 0.47563 0.4068 0.574 0.36319 0.3202 0.7605 0.9687 3615727 ACon1_001828 Cc1cc2C(=O)OC(c2c(O)c1)c3c(O)cccc3O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L13 compound treatment 0.61 0.43172 0.3755 1.64 1.4136 0.9272 2.956 2.7452 1.2637 1.4817 0.9193 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L14 compound treatment 1.361 1.1827 0.8775 1.612 1.3856 0.9181 1.76 1.5492 1.0041 1.6164 0.9984 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L15 mock treatment -0.681 -0.85928 -0.7473 -0.703 -0.92937 -0.7948 -0.269 -0.47981 -0.423 -1.1346 -0.9696 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L16 mock treatment -0.6 -0.77828 -0.6769 -0.692 -0.91837 -0.7854 -0.34 -0.55081 -0.4856 -1.1246 -0.9823 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L17 compound treatment 2.788 2.6097 1.2349 3.208 2.9816 1.2556 3.396 3.1852 1.3266 2.2038 0.9995 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L18 compound treatment 1.066 0.88772 0.7484 0.808 0.58163 0.4974 0.395 0.18419 0.1624 0.813 0.8903 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L19 compound treatment 0.877 0.69872 0.6077 1.131 0.90463 0.728 1.318 1.1072 0.8476 1.2605 0.9911 3615738 ACon1_001833 C/C(=C\CC(C)(C)CCC(=O)c1ccoc1)/C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L20 compound treatment 1.284 1.1057 0.8468 1.011 0.78463 0.6675 1.457 1.2462 0.9024 1.3953 0.9923 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L21 compound treatment 1.455 1.2767 0.9126 1.746 1.5196 0.96 1.21 0.99919 0.8006 1.5434 0.9972 3559153 ACon1_001835 CC/C=C\C[C@H]1[C@@H](CCCCCCCC(=O)O)C=CC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L22 compound treatment 0.322 0.14372 0.125 0.973 0.74663 0.6385 0.633 0.42219 0.3722 0.6557 0.8748 3615746 ACon1_001836 Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L23 mock treatment 0.111 -0.067282 -0.0585 0.13 -0.09637 -0.0824 -0.067 -0.27781 -0.2449 -0.2228 -0.8408 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 L24 mock treatment -0.11 -0.28828 -0.2507 -0.114 -0.34037 -0.2911 -0.477 -0.68781 -0.6064 -0.6629 -0.9235 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M01 compound treatment 4.623 4.4447 1.4455 4.776 4.5496 1.4184 6.406 6.1952 1.5725 2.5613 0.999 3615749 ACon1_001837 COc1ccc2[nH]c3C4CC/5C(CO)C(Cc3c2c1)N4C\C5=C\C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M02 compound treatment 3.011 2.8327 1.2696 3.643 3.4166 1.3105 2.328 2.1172 1.1485 2.1527 0.9985 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M03 compound treatment 1.706 1.5277 0.9953 0.634 0.40763 0.3486 0.986 0.77519 0.6835 1.1705 0.9314 3557747 ACon1_001839 C/C(=C\C(=O)O)/CCC1C(C)(O)CCC2C(C)(CO)CCCC12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M04 compound treatment 0.347 0.16872 0.1467 -0.283 -0.50937 -0.4356 0.616 0.40519 0.3573 0.0395 0.0678 3615755 ACon1_001840 CCC(C)CCC(O)C1CC(CO)OC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M05 compound treatment 2.3 2.1217 1.1445 2.0 1.7736 1.03 2.595 2.3842 1.2019 1.9494 0.998 3554765 ACon1_001841 COc1c(O)c2c(CCC3C(C)(C)[C@@H]4CC[C@@]32C(=O)O4)cc1C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M06 compound treatment -1.089 -1.2673 -1.1022 -0.319 -0.54537 -0.4664 -0.752 -0.96281 -0.8489 -1.3957 -0.9512 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M07 compound treatment 1.618 1.4397 0.968 1.062 0.83563 0.694 1.103 0.89219 0.7496 1.3924 0.9894 812 ACon1_001843 COC1=CC(=O)C[C@@H](C)[C@@]21Oc3c(C2=O)c(OC)cc(OC)c3Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M08 compound treatment 0.642 0.46372 0.4033 0.833 0.60663 0.5188 0.854 0.64319 0.5671 0.8598 0.9906 3615763 ACon1_001844 CCCCCC/C=C\[N+](=N[C@@H](COC)[C@H](C)O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M09 mock treatment -1.415 -1.5933 -1.3857 -1.155 -1.3814 -1.1814 -0.457 -0.66781 -0.5888 -1.822 -0.9521 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M10 mock treatment 0.007 -0.17128 -0.149 -0.129 -0.35537 -0.3039 0.014 -0.19681 -0.1735 -0.3617 -0.9508 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M11 compound treatment 2.146 1.9677 1.1107 3.109 2.8826 1.2416 2.248 2.0372 1.131 2.0111 0.9988 3615766 ACon1_001845 CCC/C=C/C=C/C1CC(O)C(O)C1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M12 compound treatment -0.386 -0.56428 -0.4908 0.169 -0.05737 -0.0491 -0.239 -0.44981 -0.3966 -0.5406 -0.8543 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M13 mock treatment 1.0 0.82172 0.7147 0.575 0.34863 0.2982 1.761 1.5502 1.0044 1.1646 0.9183 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M14 mock treatment 0.281 0.10272 0.0893 0.379 0.15263 0.1305 0.24 0.029193 0.0257 0.1418 0.8848 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M15 compound treatment 0.286 0.10772 0.0937 0.43 0.20363 0.1741 -0.075 -0.28581 -0.252 0.0091 0.0286 3615774 ACon1_001847 OC1Cc2c(OC1c3ccc(O)c(O)c3)cc(O)c4C(CC(Oc24)c5ccc(O)c(O)c5)c6ccc(O)c(O)c6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M16 compound treatment -0.081 -0.25928 -0.2255 -0.994 -1.2204 -1.0437 -0.033 -0.24381 -0.215 -0.8569 -0.7867 3615776 ACon1_001848 COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M17 compound treatment -0.349 -0.52728 -0.4586 -0.195 -0.42137 -0.3604 -0.286 -0.49681 -0.438 -0.7257 -0.9949 3615778 ACon1_001849 COc1c(O)c(C(=O)CCc2ccccc2)c(OC)c(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M18 compound treatment 0.206 0.027718 0.0241 0.302 0.07563 0.0647 0.329 0.11819 0.1042 0.1114 0.8914 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M19 compound treatment 2.029 1.8507 1.083 1.917 1.6906 1.0084 1.684 1.4732 0.9806 1.7736 0.9991 3615782 ACon1_001851 CC(C)(C=C)[C@]12C[C@@H]3N([C@@H]2Nc4ccccc41)C(=O)c5ccccc5NC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M20 compound treatment -0.011 -0.18928 -0.1646 0.0 -0.22637 -0.1936 -0.01 -0.22081 -0.1947 -0.3192 -0.9972 3615785 ACon1_001852 CC1=CC2OC3[C@H](O)C[C@@](C)([C@@]43CO4)[C@@]2(CO)CC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M21 compound treatment 0.815 0.63672 0.5538 0.591 0.36463 0.3118 0.132 -0.078807 -0.0695 0.4596 0.719 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M22 compound treatment 3.161 2.9827 1.291 2.865 2.6386 1.2045 2.496 2.2852 1.183 2.1238 0.9993 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M23 compound treatment 1.382 1.2037 0.8856 1.647 1.4206 0.9294 0.983 0.77219 0.6808 1.441 0.9916 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 M24 compound treatment 2.211 2.0327 1.1253 1.26 1.0336 0.7863 1.803 1.5922 1.0169 1.6908 0.9897 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N01 compound treatment 2.371 2.1927 1.1591 2.404 2.1776 1.1215 3.121 2.9102 1.2887 2.0608 0.9982 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N02 compound treatment 2.815 2.6367 1.2393 0.136 -0.09037 -0.0773 3.45 3.2392 1.3335 1.4408 0.7907 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N03 compound treatment 1.694 1.5157 0.9917 1.173 0.94663 0.7477 0.194 -0.016807 -0.0148 0.9957 0.8016 3615800 ACon1_001859 C/C=C/C1C2OC3=C(C(=O)OC3(C)O)C(=O)C1(C)C4CC(O)C(C)CC4C2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N04 compound treatment 1.679 1.5007 0.9871 2.106 1.8796 1.0561 1.978 1.7672 1.0655 1.7948 0.9994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N05 compound treatment 0.619 0.44072 0.3833 0.279 0.05263 0.045 0.795 0.58419 0.5151 0.5447 0.8463 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N06 compound treatment 3.022 2.8437 1.2712 3.381 3.1546 1.2786 2.912 2.7012 1.2567 2.1977 1.0 3557396 ACon1_001862 COC(=O)c1cc(C)cc(OC)c1C2=C(O)C(=O)c3c(O)cccc3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N07 compound treatment 1.125 0.94672 0.7769 1.026 0.79963 0.6754 1.059 0.84819 0.7273 1.2584 0.9984 3615812 ACon1_001863 COc1cc-2c(CCc3cc(O)c(O)cc32)c(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N08 compound treatment 0.587 0.40872 0.3555 0.604 0.37763 0.323 0.265 0.054193 0.0478 0.4193 0.8687 3557452 ACon1_001864 C[C@@]12CCC3C(CC[C@@H]4C[C@H](O)CC[C@@]43C)C2CC[C@]1(O)C(=O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N09 mock treatment 0.0 -0.17828 -0.1551 0.098 -0.12837 -0.1098 0.128 -0.082807 -0.073 -0.1951 -0.9584 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N10 mock treatment -1.44 -1.6183 -1.4074 -1.5 -1.7264 -1.4764 0.416 0.20519 0.1809 -1.5606 -0.7621 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N11 compound treatment 2.31 2.1317 1.1466 2.208 1.9816 1.0797 0.914 0.70319 0.62 1.6433 0.9709 3615814 ACon1_001865 CC1CC(=O)C2=C(CCC34OC42C(=O)c5cccc(O)c5C3O)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N12 compound treatment 1.442 1.2637 0.9079 2.373 2.1466 1.1152 2.778 2.5672 1.2346 1.8808 0.9924 3554299 ACon1_001866 CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N13 mock treatment 0.204 0.025718 0.0224 0.911 0.68463 0.5855 0.34 0.12919 0.1139 0.4167 0.6981 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N14 mock treatment 0.795 0.61672 0.5364 0.397 0.17063 0.1459 -0.134 -0.34481 -0.304 0.2184 0.3447 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N15 compound treatment 1.636 1.4577 0.9737 1.903 1.6766 1.0046 1.465 1.2542 0.9054 1.6649 0.9991 2121 ACon1_001867 Oc1ccc(cc1)c2oc3cc(O)cc(O)c3c(=O)c2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N16 compound treatment 3.779 3.6007 1.3665 5.539 5.3126 1.4722 5.707 5.4962 1.5328 2.5239 0.9989 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N17 compound treatment 0.575 0.39672 0.345 0.427 0.20063 0.1716 0.181 -0.029807 -0.0263 0.2831 0.733 3615822 ACon1_001869 CC12CC(OC(=O)C2CCC3(C)C1C4OC(=O)C3(O)C5OC54)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N18 compound treatment 1.938 1.7597 1.0601 2.0 1.7736 1.03 2.193 1.9822 1.1184 1.8525 0.9994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N19 compound treatment 1.515 1.3367 0.9338 1.91 1.6836 1.0065 1.608 1.3972 0.9558 1.672 0.9995 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N20 compound treatment 0.255 0.076718 0.0667 0.515 0.28863 0.2468 0.315 0.10419 0.0919 0.2341 0.8615 3615833 ACon1_001872 CCCCCC1CC(CC(=O)O1)OC2OC(CO)C(O)C(O)C2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N21 compound treatment 0.832 0.65372 0.5685 2.066 1.8396 1.0465 1.642 1.4312 0.967 1.4907 0.9717 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N22 compound treatment 0.428 0.24972 0.2172 0.522 0.29563 0.2528 1.204 0.99319 0.7979 0.732 0.8466 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N23 compound treatment 0.571 0.39272 0.3416 1.264 1.0376 0.788 1.655 1.4442 0.9713 1.2129 0.9355 3615837 ACon1_001875 C[C@@H]1CCC2C(C)(C)[C@@H](CC[C@]2(C)[C@]31Cc4c(O3)c5CNC(=O)c5cc4O)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 N24 compound treatment 0.806 0.62772 0.5459 2.581 2.3546 1.1557 2.876 2.6652 1.2509 1.7046 0.9532 3615844 ACon1_001876 COC(=O)C12C(O)C34CC2N5C/C(=C/C)/C1CC5C4N(C)c6ccccc63 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O01 compound treatment -1.135 -1.3133 -1.1422 -0.994 -1.2204 -1.0437 -1.163 -1.3738 -1.2113 -1.9613 -0.9982 3615850 ACon1_001877 COc1cc2CCNC3Cc4ccccc4-c(c1OC)c32 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O02 compound treatment 2.888 2.7097 1.2509 2.97 2.7436 1.221 3.547 3.3362 1.3456 2.204 0.9991 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O03 compound treatment 1.159 0.98072 0.7926 0.163 -0.06337 -0.0542 1.182 0.97119 0.7877 0.8811 0.7876 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O04 compound treatment 2.179 2.0007 1.1182 1.096 0.86963 0.711 1.965 1.7542 1.062 1.6693 0.983 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O05 compound treatment -1.041 -1.2193 -1.0604 -0.267 -0.49337 -0.4219 -0.016 -0.22681 -0.2 -0.9713 -0.8383 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O06 compound treatment 1.689 1.5107 0.9901 2.768 2.5416 1.1886 2.393 2.1822 1.1622 1.9289 0.9969 3615865 ACon1_001882 CC1C2CC3(CC(O)C4C(C)(CCCC4(C)C3(O)CC2)C(=O)OC5OC(CO)C(O)C(O)C5O)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O07 compound treatment 0.326 0.14772 0.1285 0.653 0.42663 0.3649 0.345 0.13419 0.1183 0.3531 0.873 3554487 ACon1_001883 CN1C(Cc2ccccc2)C(=O)Nc3ccccc3C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O08 compound treatment 0.179 7.1752E-4 6.0E-4 1.125 0.89863 0.7251 1.099 0.88819 0.7476 0.8507 0.8167 3615867 ACon1_001884 CC(=O)O[C@@H]1C[C@@]2(CO2)[C@](O)(CCc3ccoc3)[C@]4(CCC[C@@]5(C)C14)COC5=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O09 compound treatment -0.199 -0.37728 -0.3281 -1.007 -1.2334 -1.0548 -1.0 -1.2108 -1.0675 -1.4148 -0.921 3615872 ACon1_001885 COC(=O)c1cccc(OC(C)C(=O)O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O10 compound treatment 1.606 1.4277 0.9641 2.172 1.9456 1.0716 2.65 2.4392 1.2121 1.8751 0.9956 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O11 mock treatment -1.287 -1.4653 -1.2744 -1.549 -1.7754 -1.5183 -1.365 -1.5758 -1.3894 -2.4145 -0.9975 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O12 mock treatment -1.916 -2.0943 -1.8214 -2.138 -2.3644 -2.0221 -3.297 -3.5078 -3.0928 -4.0046 -0.9721 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O13 compound treatment 1.602 1.4237 0.9628 0.747 0.52063 0.4453 1.15 0.93919 0.7726 1.259 0.9594 3615884 ACon1_001887 CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O14 compound treatment 0.072 -0.10628 -0.0924 0.596 0.36963 0.3161 0.976 0.76519 0.6747 0.5187 0.6908 3615887 ACon1_001888 CC(C)(O)C(O)Cc1cc(O)ccc1OC2OC(CO)C(O)C(O)C2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O15 compound treatment -0.475 -0.65328 -0.5682 -0.735 -0.96137 -0.8222 -0.443 -0.65381 -0.5764 -1.1355 -0.9842 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O16 compound treatment 0.473 0.29472 0.2563 1.613 1.3866 0.9184 0.889 0.67819 0.598 1.0235 0.9093 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O17 compound treatment 0.989 0.81072 0.7051 1.534 1.3076 0.8918 1.026 0.81519 0.7099 1.3318 0.9937 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O18 compound treatment 0.848 0.66972 0.5825 2.978 2.7516 1.2222 2.53 2.3192 1.1896 1.7287 0.9592 3615900 ACon1_001892 COC(=O)c1cc2cc(O)c(c(O)c2c(=O)o1)c3c(O)cc4cc(oc(=O)c4c3O)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O19 compound treatment 1.242 1.0637 0.8292 1.298 1.0716 0.8023 0.684 0.47319 0.4172 1.1829 0.9641 3615903 ACon1_001893 CC(=O)NC(CSC(CO)CCCCCCCCCC(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O20 compound treatment 1.146 0.96772 0.7867 0.465 0.23863 0.2041 0.413 0.20219 0.1783 0.6749 0.8112 3559173 ACon1_001894 COc1cc(OC)c(cc1OC)C(O)C(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O21 compound treatment 0.428 0.24972 0.2172 0.85 0.62363 0.5333 -0.168 -0.37881 -0.334 0.2405 0.3613 3615908 ACon1_001895 Cn/1c(=O)\c(=C\c2ccccc2)\n(C)c(=O)\c1=C\c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O22 compound treatment 0.652 0.47372 0.412 0.336 0.10963 0.0938 0.046 -0.16481 -0.1453 0.2081 0.4657 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O23 compound treatment 1.24 1.0617 0.8284 1.279 1.0526 0.7944 1.211 1.0002 0.801 1.3994 0.9998 3615916 ACon1_001897 CCC/C=C/C=C/C1CC(O)C(O)C(O)C1CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 O24 compound treatment 0.336 0.15772 0.1372 -0.027 -0.25337 -0.2167 0.392 0.18119 0.1598 0.0463 0.1533 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P01 compound treatment 0.301 0.12272 0.1067 0.777 0.55063 0.4709 2.421 2.2102 1.168 1.0078 0.7974 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P02 compound treatment 1.061 0.88272 0.7459 1.873 1.6466 0.9964 1.316 1.1052 0.8467 1.4948 0.993 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P03 compound treatment 3.973 3.7947 1.3868 2.73 2.5036 1.1821 4.179 3.9682 1.4146 2.2999 0.997 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P04 compound treatment 1.133 0.95472 0.7806 1.121 0.89463 0.7232 0.961 0.75019 0.6614 1.2501 0.9977 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P05 compound treatment 1.167 0.98872 0.7963 1.352 1.1256 0.8243 1.082 0.87119 0.7391 1.3623 0.999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P06 compound treatment 2.084 1.9057 1.0963 1.969 1.7426 1.0221 1.26 1.0492 0.8229 1.6981 0.9931 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P07 compound treatment 0.287 0.10872 0.0946 0.642 0.41563 0.3555 0.472 0.26119 0.2303 0.3928 0.9051 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P08 compound treatment 1.145 0.96672 0.7862 2.863 2.6366 1.2042 1.63 1.4192 0.9631 1.7052 0.9852 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P09 compound treatment 0.785 0.60672 0.5277 0.368 0.14163 0.1211 0.406 0.19519 0.1721 0.4739 0.8343 3615955 ACon1_001907 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccc(O)cc3O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P10 compound treatment 2.47 2.2917 1.1786 2.112 1.8856 1.0575 2.339 2.1282 1.1509 1.9555 0.999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P11 mock treatment 0.021 -0.15728 -0.1368 0.135 -0.09137 -0.0781 -0.149 -0.35981 -0.3172 -0.3072 -0.8674 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P12 mock treatment -0.381 -0.55928 -0.4864 -0.266 -0.49237 -0.4211 -0.237 -0.44781 -0.3948 -0.7519 -0.9961 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P13 compound treatment 0.383 0.20472 0.178 3.128 2.9016 1.2443 3.354 3.1432 1.3211 1.5839 0.8686 3615961 ACon1_001909 COc1ccc(cc1O)C(C)C(=O)c2ccc(O)cc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P14 compound treatment 0.987 0.80872 0.7034 1.606 1.3796 0.9161 1.28 1.0692 0.8315 1.4151 0.9943 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P15 compound treatment 1.714 1.5357 0.9977 0.669 0.44263 0.3785 1.321 1.1102 0.8488 1.2846 0.9421 3559257 ACon1_001911 OC1(OCC2C(OCC21O)c3ccc4OCOc4c3)c5ccc6OCOc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P16 compound treatment 0.68 0.50172 0.4363 1.479 1.2526 0.8724 0.924 0.71319 0.6288 1.1186 0.9639 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P17 compound treatment 0.071 -0.10728 -0.0933 0.889 0.66263 0.5667 1.06 0.84919 0.7278 0.6935 0.748 2116652 ACon1_001913 Oc1ccc(CCNC(=O)/C=C/c2ccc(O)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P18 compound treatment 1.34 1.1617 0.8693 1.056 0.82963 0.691 1.007 0.79619 0.6996 1.3048 0.9941 3615976 ACon1_001914 CC1OC(CC(O)C1O)c2cc3oc(cc(=O)c3c(O)c2O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P19 compound treatment 1.386 1.2077 0.8871 1.993 1.7666 1.0282 1.833 1.6222 1.0256 1.698 0.9977 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P20 compound treatment 2.649 2.4707 1.2114 2.286 2.0596 1.0969 1.042 0.83119 0.7184 1.7474 0.9789 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P21 compound treatment 1.152 0.97372 0.7894 1.068 0.84163 0.6971 0.838 0.62719 0.553 1.1775 0.9899 3615991 ACon1_001917 C/C=C/c1ccc(O)cc1C(=O)C(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P22 compound treatment 1.287 1.1087 0.848 1.23 1.0036 0.7733 1.314 1.1032 0.8459 1.4245 0.9991 3615996 ACon1_001918 CC1=C2CC(CCC2(C)CCC1=O)C(=C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P23 compound treatment 0.3 0.12172 0.1059 0.153 -0.07337 -0.0627 -0.016 -0.22681 -0.2 -0.0906 -0.3857 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2295 P24 compound treatment 3.597 3.4187 1.3462 2.269 2.0426 1.0932 2.047 1.8362 1.0832 2.0338 0.9947 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A01 compound treatment 2.349 2.1707 1.1546 1.759 1.5326 0.9639 0.821 0.61019 0.538 1.5337 0.9601 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A02 compound treatment 0.228 0.049718 0.0432 0.915 0.68863 0.5889 1.141 0.93019 0.7683 0.8085 0.8344 3559403 ACon1_002242 O=CNCCc1c[nH]c2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A03 compound treatment 2.883 2.7047 1.2501 1.908 1.6816 1.0059 2.809 2.5982 1.2398 2.0183 0.9954 1060832 ACon1_002243 OCC(Cc1ccccc1)NC(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A04 compound treatment 3.939 3.7607 1.3833 3.903 3.6766 1.3391 5.0 4.7892 1.4847 2.429 0.9991 3555658 ACon1_002244 O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2)Cc3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A05 compound treatment 1.733 1.5547 1.0033 1.312 1.0856 0.8081 1.88 1.6692 1.0389 1.6457 0.9943 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A06 compound treatment -0.295 -0.47328 -0.4116 -0.262 -0.48837 -0.4177 -0.291 -0.50181 -0.4424 -0.7342 -0.9995 1032994 ACon1_002246 O=C1CC(Oc2ccccc12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A07 compound treatment 0.943 0.76472 0.6651 1.224 0.99763 0.7707 1.978 1.7672 1.0655 1.4441 0.98 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A08 compound treatment -1.226 -1.4043 -1.2213 0.277 0.05063 0.0433 0.022 -0.18881 -0.1665 -0.7762 -0.6294 3557592 ACon1_002248 CC1(C)CCCC2(C)C(CCC(=C)C(O)CO)C(C)(O)CCC12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A09 compound treatment 0.396 0.21772 0.1894 0.57 0.34363 0.2939 0.945 0.73419 0.6473 0.6527 0.8872 3559707 ACon1_002249 COc1ccc2C=C(COc2c1)c3cc(O)c(O)cc3OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A10 compound treatment 1.574 1.3957 0.9537 1.598 1.3716 0.9135 1.972 1.7612 1.0639 1.6922 0.9979 3559278 ACon1_002250 CC1=CC(=O)C[C@]2(C)CC[C@H](CC12)C(=C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A11 compound treatment -0.05 -0.22828 -0.1985 0.17 -0.05637 -0.0482 -0.008 -0.21881 -0.1929 -0.2538 -0.9034 3559492 ACon1_002251 C[C@@H]1CCC2C(=CC(=O)CC2(C)C)[C@@]1(C)CC/C(=C/CO)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A12 compound treatment 2.14 1.9617 1.1094 1.767 1.5406 0.9662 1.956 1.7452 1.0596 1.8101 0.9984 3616487 ACon1_002252 CC1OC(=O)CC2C(=CC3CC(C)(C)CC321)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A13 mock treatment 1.227 1.0487 0.8228 1.348 1.1216 0.8227 1.135 0.92419 0.7654 1.3919 0.9994 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A14 mock treatment -0.299 -0.47728 -0.4151 -0.18 -0.40637 -0.3475 -0.429 -0.63981 -0.5641 -0.766 -0.9797 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A15 compound treatment 2.394 2.2157 1.1637 2.921 2.6946 1.2134 3.312 3.1012 1.3155 2.1319 0.9987 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A16 compound treatment 1.896 1.7177 1.0491 2.35 2.1236 1.1105 2.165 1.9542 1.1119 1.8888 0.9996 1637425 ACon1_002254 Cc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A17 compound treatment 0.132 -0.046282 -0.0403 -0.052 -0.27837 -0.2381 -0.102 -0.31281 -0.2758 -0.3199 -0.8728 3558320 ACon1_002255 COc1cc(/C=C/C(=O)NCCCCNC(=O)C)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A18 compound treatment 1.868 1.6897 1.0415 1.991 1.7646 1.0277 2.448 2.2372 1.1734 1.8722 0.9982 3553473 ACon1_002256 CC(C)(O)C1=CCC2(COC3C2)C1CCC3(O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A19 compound treatment 0.989 0.81072 0.7051 1.429 1.2026 0.854 1.857 1.6462 1.0325 1.4962 0.9882 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A20 compound treatment -0.064 -0.24228 -0.2107 0.881 0.65463 0.5599 1.297 1.0862 0.8388 0.6858 0.6657 3616491 ACon1_002258 COc1cc(oc(=O)c1C)/C(=C/C(=C\C(=O)O)/C)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A21 compound treatment 1.614 1.4357 0.9667 2.939 2.7126 1.2162 2.489 2.2782 1.1816 1.9425 0.9952 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A22 compound treatment 1.377 1.1987 0.8837 1.311 1.0846 0.8077 1.099 0.88819 0.7476 1.4082 0.9977 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A23 compound treatment 2.007 1.8287 1.0776 1.72 1.4936 0.9522 1.836 1.6252 1.0265 1.7645 0.9987 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 A24 compound treatment 1.035 0.85672 0.7328 3.033 2.8066 1.2305 3.103 2.8922 1.2861 1.876 0.9746 1062887 ACon1_002262 CC1C(=O)c2cc3OCOc3cc2CCN(C)Cc4c5OCOc5ccc14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B01 compound treatment 2.618 2.4397 1.2059 2.393 2.1666 1.1193 3.166 2.9552 1.2952 2.0902 0.9982 1047225 ACon1_002263 COC1C(O)CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B02 mock treatment 0.505 0.32672 0.2842 0.368 0.14163 0.1211 0.339 0.12819 0.113 0.2992 0.9098 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B03 compound treatment 4.772 4.5937 1.4574 5.652 5.4256 1.4792 5.46 5.2492 1.517 2.5713 0.9999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B04 mock treatment 0.379 0.20072 0.1746 0.242 0.01563 0.0134 0.472 0.26119 0.2303 0.2415 0.8347 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B05 compound treatment 2.425 2.2467 1.1699 3.111 2.8846 1.2419 2.268 2.0572 1.1354 2.048 0.9993 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B06 mock treatment 0.678 0.49972 0.4346 0.361 0.13463 0.1151 0.137 -0.073807 -0.0651 0.2798 0.616 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B07 compound treatment 1.962 1.7837 1.0663 2.229 2.0026 1.0844 2.232 2.0212 1.1274 1.8926 0.9997 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B08 mock treatment 0.0 -0.17828 -0.1551 0.283 0.05663 0.0484 0.84 0.62919 0.5547 0.2587 0.4476 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B09 compound treatment -1.342 -1.5203 -1.3222 -1.412 -1.6384 -1.4012 -0.634 -0.84481 -0.7449 -2.0024 -0.9694 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B10 mock treatment 0.698 0.51972 0.452 0.824 0.59763 0.5111 0.784 0.57319 0.5054 0.8478 0.9985 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B11 compound treatment 1.102 0.92372 0.7659 1.596 1.3696 0.9128 1.884 1.6732 1.04 1.5697 0.9925 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B12 mock treatment 0.406 0.22772 0.198 0.39 0.16363 0.1399 0.411 0.20019 0.1765 0.297 0.9904 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B13 mock treatment 0.219 0.040718 0.0354 0.404 0.17763 0.1519 0.404 0.19319 0.1703 0.2065 0.894 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B14 mock treatment 0.269 0.090718 0.0789 0.623 0.39663 0.3392 0.377 0.16619 0.1465 0.326 0.8628 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B15 compound treatment 0.381 0.20272 0.1763 1.385 1.1586 0.8372 1.128 0.91719 0.762 1.0251 0.8947 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B16 mock treatment 0.373 0.19472 0.1693 -0.036 -0.26237 -0.2244 0.17 -0.040807 -0.036 -0.0525 -0.1854 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B17 compound treatment 2.556 2.3777 1.1947 3.28 3.0536 1.2653 3.268 3.0572 1.3095 2.1763 0.9993 3555288 ACon1_002270 COc1ccc2CC3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2C54CCN3C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B18 mock treatment 0.162 -0.016282 -0.0142 0.702 0.47563 0.4068 0.046 -0.16481 -0.1453 0.1428 0.3304 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B19 compound treatment 2.173 1.9947 1.1169 2.435 2.2086 1.1277 1.966 1.7552 1.0623 1.9092 0.9997 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B20 mock treatment 0.504 0.32572 0.2833 0.604 0.37763 0.323 0.282 0.071193 0.0628 0.3863 0.8897 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B21 compound treatment 0.842 0.66372 0.5772 1.134 0.90763 0.7294 0.698 0.48719 0.4295 1.0024 0.9783 3559603 ACon1_002272 CC1(C)CCCC2C3(C)CCC(C)(CC3CCC21O)C(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B22 mock treatment 0.274 0.095718 0.0832 0.13 -0.09637 -0.0824 0.676 0.46519 0.4102 0.2373 0.5563 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B23 compound treatment 3.833 3.6547 1.3723 3.06 2.8336 1.2345 3.947 3.7362 1.3911 2.3082 0.9986 3558670 ACon1_002273 Oc1ccc2c(cc3NC(=O)c4cc5OCOc5c2c34)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 B24 mock treatment 0.364 0.18572 0.1615 0.468 0.24163 0.2066 0.584 0.37319 0.329 0.4025 0.9566 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C01 compound treatment -0.665 -0.84328 -0.7334 -1.38 -1.6064 -1.3738 -1.358 -1.5688 -1.3832 -2.0152 -0.9675 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C02 compound treatment -0.068 -0.24628 -0.2142 0.039 -0.18737 -0.1602 0.043 -0.16781 -0.148 -0.3016 -0.9866 3559945 ACon1_002275 OC[C@H]1O[C@@H](OC(C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C03 compound treatment 2.783 2.6047 1.2341 2.117 1.8906 1.0587 3.525 3.3142 1.3429 2.0991 0.9954 3558659 ACon1_002276 CC(C)(O)c1ccc2c(CCC3C(C)(CCCC32C)C(=O)O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C04 compound treatment 2.585 2.4067 1.2 2.616 2.3896 1.1621 3.385 3.1742 1.3252 2.1288 0.9984 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C05 compound treatment 0.252 0.073718 0.0641 0.933 0.70663 0.6043 0.402 0.19119 0.1686 0.4832 0.7663 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C06 compound treatment 1.049 0.87072 0.7399 -0.83 -1.0564 -0.9034 0.769 0.55819 0.4921 0.1897 0.1497 3616509 ACon1_002279 CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C07 compound treatment 0.566 0.38772 0.3372 -0.122 -0.34837 -0.2979 0.989 0.77819 0.6861 0.4188 0.5104 3554995 ACon1_002280 COc1cc(O)cc2cc3OC(C)(O)CC(=O)c3c(O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C08 compound treatment 0.978 0.79972 0.6955 1.126 0.89963 0.7256 1.111 0.90019 0.7536 1.2556 0.9995 3554703 ACon1_002281 COC(=O)c1cc(O)cc(O)c1C(=O)c2c(O)cc(C)cc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C09 compound treatment 0.203 0.024718 0.0215 0.762 0.53563 0.4581 0.869 0.65819 0.5803 0.6119 0.8273 3559543 ACon1_002282 C[C@]12C[C@H]3OC(=O)C(=C)[C@H]3CC2C(=C)CC[C@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C10 compound treatment 1.045 0.86672 0.7379 1.569 1.3426 0.9038 0.619 0.40819 0.3599 1.1556 0.9464 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C11 mock treatment 0.365 0.18672 0.1624 0.363 0.13663 0.1168 0.436 0.22519 0.1985 0.2759 0.9787 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C12 mock treatment 0.167 -0.011282 -0.0098 0.43 0.20363 0.1741 -0.018 -0.22881 -0.2017 -0.0216 -0.081 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C13 compound treatment -0.157 -0.33528 -0.2916 -0.876 -1.1024 -0.9428 -1.219 -1.4298 -1.2606 -1.4405 -0.8998 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C14 compound treatment 0.736 0.55772 0.4851 1.396 1.1696 0.8415 1.496 1.2852 0.9167 1.2951 0.9697 3616510 ACon1_002285 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)C=CC(=O)C4(C)C3C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C15 mock treatment 0.674 0.49572 0.4311 0.331 0.10463 0.0895 0.775 0.56419 0.4974 0.5878 0.8848 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C16 mock treatment 0.409 0.23072 0.2007 0.97 0.74363 0.636 1.138 0.92719 0.7668 0.9258 0.911 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C17 compound treatment 0.848 0.66972 0.5825 2.238 2.0116 1.0864 1.337 1.1262 0.8554 1.4574 0.9713 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C18 compound treatment -0.287 -0.46528 -0.4047 -0.375 -0.60137 -0.5143 0.11 -0.10081 -0.0889 -0.5819 -0.8811 3559669 ACon1_002287 COC(=O)C1(C)CCCC(=C)C1CC/C(=C/CCC2=CC(=O)OC2)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C19 compound treatment 0.283 0.10472 0.0911 0.568 0.34163 0.2922 0.255 0.044193 0.039 0.2438 0.7901 3555826 ACon1_002288 OC(=O)C1OC(=O)C(CCCCCCCCC=C)C1(O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C20 compound treatment 0.702 0.52372 0.4555 2.252 2.0256 1.0895 1.783 1.5722 1.011 1.4757 0.9493 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C21 compound treatment 1.016 0.83772 0.723 1.234 1.0076 0.7751 0.552 0.34119 0.3008 1.0386 0.9426 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C22 compound treatment 0.524 0.34572 0.3007 0.235 0.00863 0.0074 0.549 0.33819 0.2982 0.35 0.8264 3616517 ACon1_002291 COC(=O)CC1(C/C=C(\C)/CCC=C(C)C)CC(=O)CCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C23 compound treatment -0.026 -0.20428 -0.1777 -0.225 -0.45137 -0.386 0.059 -0.15181 -0.1338 -0.4027 -0.9039 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 C24 compound treatment 1.012 0.83372 0.7209 0.719 0.49263 0.4213 0.908 0.69719 0.6147 1.0144 0.9783 3069520 ACon1_002293 COc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D01 compound treatment 0.656 0.47772 0.4155 1.027 0.80063 0.676 0.832 0.62119 0.5477 0.9464 0.9816 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D02 mock treatment 0.645 0.46672 0.4059 0.481 0.25463 0.2178 0.569 0.35819 0.3158 0.5424 0.9712 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D03 compound treatment 2.909 2.7307 1.2541 2.04 1.8136 1.0401 0.937 0.72619 0.6403 1.6942 0.9678 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D04 mock treatment -0.169 -0.34728 -0.302 -0.548 -0.77437 -0.6623 -0.429 -0.63981 -0.5641 -0.8824 -0.9582 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D05 compound treatment -0.243 -0.42128 -0.3664 -1.125 -1.3514 -1.1557 -0.054 -0.26481 -0.2335 -1.0136 -0.8209 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D06 mock treatment 0.01 -0.16828 -0.1464 -0.006 -0.23237 -0.1987 -0.389 -0.59981 -0.5288 -0.5046 -0.8646 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D07 compound treatment 1.904 1.7257 1.0512 2.157 1.9306 1.0681 0.37 0.15919 0.1404 1.3046 0.8668 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D08 mock treatment 0.148 -0.030282 -0.0263 0.384 0.15763 0.1348 0.505 0.29419 0.2594 0.2124 0.7236 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D09 compound treatment -1.986 -2.1643 -1.8823 -0.21 -0.43637 -0.3732 -0.57 -0.78081 -0.6884 -1.6997 -0.8337 3616530 ACon1_002298 CC(C)(O)CCc1cc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D10 mock treatment 0.447 0.26872 0.2337 -0.148 -0.37437 -0.3202 0.523 0.31219 0.2753 0.109 0.2259 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D11 mock treatment 0.268 0.089718 0.078 0.088 -0.13837 -0.1183 0.185 -0.025807 -0.0228 -0.0364 -0.2536 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D12 mock treatment 0.364 0.18572 0.1615 0.319 0.09263 0.0792 0.494 0.28319 0.2497 0.2831 0.9201 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D13 compound treatment 0.366 0.18772 0.1633 0.425 0.19863 0.1699 0.603 0.39219 0.3458 0.392 0.9368 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D14 mock treatment 0.409 0.23072 0.2007 0.318 0.09163 0.0784 0.423 0.21219 0.1871 0.2691 0.9432 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D15 mock treatment 0.832 0.65372 0.5685 0.85 0.62363 0.5333 0.831 0.62019 0.5468 0.9519 0.9997 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D16 mock treatment -0.083 -0.26128 -0.2272 -0.56 -0.78637 -0.6725 -0.457 -0.66781 -0.5888 -0.8594 -0.9318 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D17 compound treatment 1.272 1.0937 0.8419 1.764 1.5376 0.9654 1.566 1.3552 0.9415 1.587 0.9983 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D18 mock treatment -0.07 -0.24828 -0.2159 -0.243 -0.46937 -0.4014 -0.203 -0.41381 -0.3648 -0.5671 -0.9713 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D19 compound treatment 1.29 1.1117 0.8493 1.68 1.4536 0.9398 0.295 0.084193 0.0742 1.0758 0.8478 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D20 mock treatment 0.327 0.14872 0.1293 0.301 0.07463 0.0638 0.446 0.23519 0.2074 0.2312 0.9155 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D21 compound treatment -0.215 -0.39328 -0.342 -0.749 -0.97537 -0.8342 -0.858 -1.0688 -0.9423 -1.2231 -0.9379 3559708 ACon1_002302 CC(OC(=O)/C=C(/C)\COC(=O)C)c1ccc(O)c(c1)C(=O)C=C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D22 mock treatment 0.31 0.13172 0.1146 0.451 0.22463 0.1921 0.342 0.13119 0.1157 0.2438 0.9683 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D23 compound treatment 0.506 0.32772 0.285 0.575 0.34863 0.2982 0.383 0.17219 0.1518 0.4243 0.9655 3558805 ACon1_002303 CC1[C@@H]2CCC3(C)OC43C(O)C=C(C)C4[C@H]2OC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 D24 mock treatment 0.567 0.38872 0.3381 0.252 0.02563 0.0219 0.309 0.098193 0.0866 0.2578 0.7373 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E01 mock treatment 1.595 1.4167 0.9605 1.485 1.2586 0.8745 2.295 2.0842 1.1414 1.7184 0.9938 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E02 mock treatment 0.035 -0.14328 -0.1246 0.056 -0.17037 -0.1457 0.291 0.080193 0.0707 -0.1152 -0.564 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E03 compound treatment 3.783 3.6047 1.367 3.886 3.6596 1.3373 2.645 2.4342 1.2111 2.2606 0.9987 3616539 ACon1_002304 COc1cccc2C(=O)c3c(C(=O)c12)c(O)cc4CC(C)(O)CC(=O)c43 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E04 compound treatment 0.688 0.50972 0.4433 1.079 0.85263 0.7026 1.121 0.91019 0.7585 1.0995 0.9774 3616542 ACon1_002305 CC(O)/C=C/C1(O)C(C)CC(O)CC1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E05 compound treatment 1.0 0.82172 0.7147 0.794 0.56763 0.4854 0.966 0.75519 0.6658 1.0773 0.9877 1054502 ACon1_002306 COc1cc2n(C)c3ccccc3c(=O)c2c(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E06 compound treatment 1.151 0.97272 0.789 1.37 1.1436 0.8314 1.907 1.6962 1.0464 1.5396 0.9921 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E07 compound treatment 1.329 1.1507 0.865 1.418 1.1916 0.8498 1.551 1.3402 0.9363 1.5306 0.9991 3616548 ACon1_002308 CC(O)CC1CCC(O)C(C)C(=O)OC(CC(C)O)CCC(O)C(C)C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E08 compound treatment 2.161 1.9827 1.1142 1.985 1.7586 1.0262 2.145 1.9342 1.1072 1.875 0.9993 3559871 ACon1_002309 C/C=C\1/CN2C3Cc4c([nH]c5ccc(O)cc45)C2(O)CC1C3CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E09 mock treatment -0.975 -1.1533 -1.003 -1.533 -1.7594 -1.5047 -1.478 -1.6888 -1.489 -2.3075 -0.9851 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E10 mock treatment 1.266 1.0877 0.8394 1.041 0.81463 0.6833 0.229 0.018193 0.016 0.8883 0.8207 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E11 compound treatment 1.748 1.5697 1.0078 2.28 2.0536 1.0956 2.146 1.9352 1.1074 1.8538 0.9991 3559551 ACon1_002310 C[C@H]1C[C@H]2OC(=O)C(=C2CC/C(=C/CC1=O)/C)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E12 compound treatment 0.777 0.59872 0.5207 2.411 2.1846 1.1229 2.779 2.5682 1.2347 1.6618 0.9505 3616552 ACon1_002311 CC1CCC2C(=CC3(O)CC(C)(C)CC123)C(=O)OC4OC(C)C(O)C(O)C4O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E13 compound treatment 1.857 1.6787 1.0386 1.298 1.0716 0.8023 1.261 1.0502 0.8233 1.5382 0.9929 3420076 ACon1_002312 CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E14 compound treatment -0.186 -0.36428 -0.3168 0.0 -0.22637 -0.1936 -0.168 -0.37881 -0.334 -0.4875 -0.9762 3559755 ACon1_002313 CC1(CCCC(C)(C)C2C3CCC21)C3CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E15 compound treatment 3.267 3.0887 1.3053 2.971 2.7446 1.2211 1.369 1.1582 0.8684 1.96 0.9863 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E16 compound treatment 1.88 1.7017 1.0448 1.931 1.7046 1.0121 1.77 1.5592 1.0071 1.769 0.9999 3559326 ACon1_002315 CC(=CCC/C(=C/CC(O)/C(=C/Cc1cc(ccc1O)C(=O)O)/C)/C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E17 mock treatment 0.653 0.47472 0.4129 0.198 -0.02837 -0.0243 0.205 -0.005807 -0.0051 0.2214 0.5353 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E18 mock treatment 0.367 0.18872 0.1641 0.526 0.29963 0.2563 0.808 0.59719 0.5265 0.5467 0.899 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E19 compound treatment -0.932 -1.1103 -0.9656 -0.869 -1.0954 -0.9368 -1.167 -1.3778 -1.2148 -1.7997 -0.9929 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E20 compound treatment 1.466 1.2877 0.9166 1.466 1.2396 0.8677 1.696 1.4852 0.9844 1.5985 0.9987 3616556 ACon1_002317 O=C(NCCCCNCCCNC(=O)/C=C/c1ccccc1)/C=C/c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E21 compound treatment 0.679 0.50072 0.4355 0.568 0.34163 0.2922 0.879 0.66819 0.5891 0.7602 0.9639 3554770 ACon1_002318 COc1c(O)cc2C(Oc3cc4C(O)C(C)OC(=O)c4c(O)c3OC)C(C)OC(=O)c2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E22 compound treatment 2.192 2.0137 1.1211 3.802 3.5756 1.3283 2.066 1.8552 1.088 2.0423 0.996 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E23 compound treatment 1.284 1.1057 0.8468 1.363 1.1366 0.8286 1.298 1.0872 0.8392 1.4518 1.0 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 E24 compound treatment 2.628 2.4497 1.2077 2.283 2.0566 1.0963 2.086 1.8752 1.0929 1.9612 0.9989 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F01 mock treatment 1.533 1.3547 0.9399 1.542 1.3156 0.8946 1.314 1.1032 0.8459 1.5475 0.9991 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F02 mock treatment 0.34 0.16172 0.1406 0.373 0.14663 0.1254 0.405 0.19419 0.1712 0.2525 0.9916 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F03 compound treatment 0.175 -0.0032825 -0.0029 1.167 0.94063 0.7449 1.0 0.78919 0.6958 0.8302 0.8144 3212153 ACon1_002322 OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F04 mock treatment -0.02 -0.19828 -0.1724 -0.287 -0.51337 -0.439 -0.193 -0.40381 -0.356 -0.5586 -0.9452 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F05 compound treatment 3.321 3.1427 1.3124 4.082 3.8556 1.3573 3.681 3.4702 1.3616 2.3275 0.9999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F06 mock treatment 0.679 0.50072 0.4355 0.344 0.11763 0.1006 0.015 -0.19581 -0.1726 0.2098 0.4379 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F07 compound treatment 1.693 1.5147 0.9914 2.0 1.7736 1.03 1.99 1.7792 1.0686 1.784 0.9995 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F08 mock treatment 0.608 0.42972 0.3737 0.251 0.02463 0.0211 0.434 0.22319 0.1968 0.3415 0.8076 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F09 mock treatment 0.137 -0.041282 -0.0359 0.29 0.06363 0.0544 -0.171 -0.38181 -0.3366 -0.1837 -0.5356 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F10 mock treatment 1.263 1.0847 0.8381 0.768 0.54163 0.4632 0.768 0.55719 0.4913 1.0349 0.9616 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F11 compound treatment 1.431 1.2527 0.9039 2.127 1.9006 1.0611 2.402 2.1912 1.1641 1.8066 0.9948 3616576 ACon1_002325 CC(=CCc1cc2C(=O)C(O)C(Oc2c3C(O)C(O)C(C)(C)Oc13)c4ccc(O)cc4)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F12 mock treatment 0.506 0.32772 0.285 0.717 0.49063 0.4196 -0.193 -0.40381 -0.356 0.2013 0.3248 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F13 compound treatment 1.611 1.4327 0.9657 1.626 1.3996 0.9226 1.75 1.5392 1.0011 1.6682 0.9994 3616580 ACon1_002326 COc1cc(CC2COC(C2COC3OC(CO)C(O)C(O)C3O)c4ccc(O)c(OC)c4)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F14 mock treatment 0.406 0.22772 0.198 0.368 0.14163 0.1211 0.348 0.13719 0.121 0.2541 0.9707 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F15 compound treatment 0.677 0.49872 0.4337 2.364 2.1376 1.1134 2.174 1.9632 1.114 1.5364 0.9405 2090754 ACon1_002327 COc1ccc(cc1O)C2CC(=O)c3c(O)cc(O)cc3O2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F16 mock treatment 0.219 0.040718 0.0354 -0.022 -0.24837 -0.2124 -0.093 -0.30381 -0.2679 -0.2568 -0.7473 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F17 mock treatment 1.175 0.99672 0.7999 1.404 1.1776 0.8445 1.324 1.1132 0.8501 1.4402 0.9996 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F18 mock treatment 0.116 -0.062282 -0.0542 0.416 0.18963 0.1622 -0.038 -0.24881 -0.2194 -0.0643 -0.2312 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F19 compound treatment 1.944 1.7657 1.0616 2.819 2.5926 1.1971 2.085 1.8742 1.0927 1.9349 0.9987 3559435 ACon1_002328 COc1c2occc2c(OCC(OC(=O)/C(=C\C)/C)C(C)(C)O)c3ccc(=O)oc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F20 mock treatment -0.157 -0.33528 -0.2916 -0.03 -0.25637 -0.2193 -0.012 -0.22281 -0.1964 -0.4084 -0.9855 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F21 compound treatment 1.694 1.5157 0.9917 3.693 3.4666 1.3162 3.11 2.8992 1.2871 2.0755 0.9926 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F22 mock treatment 0.49 0.31172 0.2711 0.242 0.01563 0.0134 0.757 0.54619 0.4816 0.4423 0.8001 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F23 compound treatment 1.767 1.5887 1.0133 3.739 3.5126 1.3214 2.421 2.2102 1.168 2.0223 0.9942 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 F24 mock treatment 0.463 0.28472 0.2476 0.357 0.13063 0.1117 0.204 -0.006807 -0.006 0.204 0.7508 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G01 compound treatment 0.04 -0.13828 -0.1203 -1.126 -1.3524 -1.1566 -0.953 -1.1638 -1.0261 -1.3296 -0.8574 3557489 ACon1_002331 CC12CC3(CC2C1CC34)CC(O)C5C(C)(CO)CCCC45C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G02 compound treatment 0.941 0.76272 0.6633 1.678 1.4516 0.9392 1.562 1.3512 0.9401 1.468 0.9884 3557405 ACon1_002332 CCCC(O)C(O)C1CC(=CC(=O)O1)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G03 mock treatment 0.259 0.080718 0.0702 0.441 0.21463 0.1836 0.225 0.014193 0.0125 0.1537 0.7807 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G04 mock treatment 0.103 -0.075282 -0.0655 0.491 0.26463 0.2263 0.506 0.29519 0.2603 0.2431 0.6925 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G05 compound treatment 0.88 0.70172 0.6103 0.797 0.57063 0.488 0.811 0.60019 0.5292 0.9396 0.9956 3554767 ACon1_002333 COc1c(O)c2c(CCC3C(C)(C)CCC[C@@]32C(=O)O)cc1C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G06 compound treatment 0.346 0.16772 0.1459 -0.166 -0.39237 -0.3356 1.043 0.83219 0.7189 0.3055 0.3788 3616588 ACon1_002334 COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G07 compound treatment 0.925 0.74672 0.6494 1.019 0.79263 0.6718 1.33 1.1192 0.8525 1.255 0.9922 1034509 ACon1_002335 Cc1cc(=O)c2COc3cc(O)c(O)c(C(=O)O)c3-c2o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G08 compound treatment 1.742 1.5637 1.006 2.109 1.8826 1.0568 1.729 1.5182 0.9946 1.7652 0.9996 3552648 ACon1_002336 C[C@@H]1C[C@H](O)/C=C/[C@H](O)[C@@H](O)CC(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G09 compound treatment 0.535 0.35672 0.3102 0.641 0.41463 0.3546 0.626 0.41519 0.3661 0.5952 0.9976 3557256 ACon1_002337 CC(=O)c1c(O)cc(O)cc1CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G10 compound treatment -0.543 -0.72128 -0.6273 -0.202 -0.42837 -0.3664 -0.973 -1.1838 -1.0437 -1.1763 -0.925 3555790 ACon1_002338 O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N4CCCC41 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G11 compound treatment -2.022 -2.2003 -1.9136 -2.113 -2.3394 -2.0007 -1.752 -1.9628 -1.7306 -3.2591 -0.9982 3616592 ACon1_002339 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G12 compound treatment 0.191 0.012718 0.0111 -0.175 -0.40137 -0.3433 -0.436 -0.64681 -0.5703 -0.521 -0.7827 3616597 ACon1_002340 CCCC1(O)Cc2c(O1)c3c(O)cccc3cc2C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G13 compound treatment -0.455 -0.63328 -0.5508 -0.226 -0.45237 -0.3869 -0.442 -0.65281 -0.5756 -0.8737 -0.9865 3558181 ACon1_002341 COc1cc(ccc1O)C2OCC3C(OC(=O)C23)c4ccc5OCOc5c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G14 compound treatment -0.235 -0.41328 -0.3594 -0.511 -0.73737 -0.6306 -0.669 -0.87981 -0.7757 -1.0195 -0.9596 1029487 ACon1_002342 OCC(O)Cc1ccc2OCOc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G15 compound treatment 1.425 1.2467 0.9017 0.979 0.75263 0.6437 1.646 1.4352 0.9683 1.4513 0.9863 3553721 ACon1_002343 CC(CCCCCC(O)C(CO)C(=O)O)C/C(=C/C(=C/C(=O)O)/C)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G16 compound treatment 0.663 0.48472 0.4216 0.539 0.31263 0.2674 0.632 0.42119 0.3714 0.6122 0.9839 3554667 ACon1_002344 COC(=O)C1(CO)C2Cc3c(C4CC1/C(=C\C)/CN42)n(C)c5ccccc35 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G17 compound treatment 0.781 0.60272 0.5242 0.69 0.46363 0.3965 0.42 0.20919 0.1844 0.6381 0.9347 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G18 compound treatment 0.874 0.69572 0.6051 0.683 0.45663 0.3905 0.807 0.59619 0.5257 0.8783 0.9851 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G19 mock treatment -0.058 -0.23628 -0.2055 -0.304 -0.53037 -0.4536 -0.258 -0.46881 -0.4133 -0.6192 -0.9567 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G20 mock treatment -0.293 -0.47128 -0.4099 -0.016 -0.24237 -0.2073 0.06 -0.15081 -0.133 -0.4331 -0.9057 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G21 compound treatment 1.197 1.0187 0.8097 1.905 1.6786 1.0051 0.859 0.64819 0.5715 1.3778 0.976 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G22 compound treatment -0.166 -0.34428 -0.2994 1.405 1.1786 0.8449 1.452 1.2412 0.9005 0.8348 0.657 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G23 compound treatment 0.457 0.27872 0.2424 0.345 0.11863 0.1015 -0.097 -0.30781 -0.2714 0.0418 0.1108 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 G24 compound treatment 0.392 0.21372 0.1859 0.071 -0.15537 -0.1329 0.373 0.16219 0.143 0.1132 0.4198 1011276 ACon1_002350 COc1ccc2CC3N(C)CCc4cc5OCOc5c(c34)-c2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H01 compound treatment 1.0 0.82172 0.7147 -0.103 -0.32937 -0.2817 2.62 2.4092 1.2066 0.9466 0.6618 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H02 mock treatment 0.429 0.25072 0.2181 0.593 0.36663 0.3135 0.703 0.49219 0.434 0.5575 0.9643 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H03 mock treatment 0.967 0.78872 0.686 0.487 0.26063 0.2229 1.061 0.85019 0.7283 0.9452 0.9222 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H04 mock treatment -0.486 -0.66428 -0.5777 -0.528 -0.75437 -0.6452 -0.406 -0.61681 -0.5438 -1.02 -0.9975 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H05 compound treatment -0.812 -0.99028 -0.8613 -0.596 -0.82237 -0.7033 0.46 0.24919 0.2197 -0.7765 -0.685 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H06 mock treatment -0.272 -0.45028 -0.3916 -0.11 -0.33637 -0.2877 -0.107 -0.31781 -0.2802 -0.554 -0.9876 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H07 compound treatment 0.579 0.40072 0.3485 0.839 0.61263 0.5239 1.18 0.96919 0.7868 0.9579 0.9509 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H08 mock treatment 0.357 0.17872 0.1554 0.477 0.25063 0.2143 0.557 0.34619 0.3052 0.3897 0.9645 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H09 compound treatment 1.891 1.7127 1.0477 1.507 1.2806 0.8824 0.785 0.57419 0.5063 1.4066 0.9632 3616613 ACon1_002354 Oc1ccccc1Cc2c(O)cc(O)c3C(=O)C[C@@H](Oc23)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H10 mock treatment -0.116 -0.29428 -0.2559 0.235 0.00863 0.0074 0.786 0.57519 0.5071 0.1493 0.2628 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H11 compound treatment 0.279 0.10072 0.0876 0.284 0.05763 0.0493 0.477 0.26619 0.2347 0.2145 0.8403 3558021 ACon1_002355 OCC1OC(C(O)C(O)C1O)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccc(O)c(O)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H12 mock treatment 0.455 0.27672 0.2407 0.421 0.19463 0.1665 0.414 0.20319 0.1792 0.3385 0.9865 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H13 compound treatment 0.508 0.32972 0.2868 2.309 2.0826 1.1018 1.876 1.6652 1.0378 1.4009 0.9093 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H14 mock treatment -0.133 -0.31128 -0.2707 0.306 0.07963 0.0681 0.382 0.17119 0.1509 -0.0298 -0.094 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H15 compound treatment 3.0 2.8217 1.2679 2.754 2.5276 1.1862 2.84 2.6292 1.245 2.1357 0.9996 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H16 mock treatment -0.298 -0.47628 -0.4142 -0.129 -0.35537 -0.3039 -0.267 -0.47781 -0.4213 -0.6578 -0.9901 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H17 compound treatment -0.409 -0.58728 -0.5108 -0.642 -0.86837 -0.7426 -0.102 -0.31281 -0.2758 -0.8829 -0.9367 3559631 ACon1_002358 COc1ccc(OC)c(/C=C/C(=O)O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H18 mock treatment 0.467 0.28872 0.2511 0.447 0.22063 0.1887 0.559 0.34819 0.307 0.4312 0.9817 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H19 mock treatment 1.2 1.0217 0.811 1.168 0.94163 0.7454 1.441 1.2302 0.8964 1.4161 0.9972 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H20 mock treatment 0.364 0.18572 0.1615 0.752 0.52563 0.4495 0.461 0.25019 0.2206 0.4801 0.9126 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H21 compound treatment 1.911 1.7327 1.053 2.211 1.9846 1.0804 1.411 1.2002 0.8849 1.7426 0.9963 3559126 ACon1_002359 CO[C@]1(OC[C@@H]2[C@H](OC[C@@]21O)c3ccc4OCOc4c3)c5ccc6OCOc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H22 mock treatment 0.835 0.65672 0.5712 0.408 0.18163 0.1553 0.29 0.079193 0.0698 0.4598 0.7714 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H23 compound treatment 1.103 0.92472 0.7664 1.366 1.1396 0.8298 1.215 1.0042 0.8029 1.3851 0.9995 3558476 ACon1_002360 COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c3ccc(O)c(OC)c3)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 H24 mock treatment 0.536 0.35772 0.3111 0.388 0.16163 0.1382 0.585 0.37419 0.3299 0.4499 0.949 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I01 compound treatment 0.276 0.097718 0.085 1.953 1.7266 1.0179 1.566 1.3552 0.9415 1.1803 0.8497 1086162 ACon1_002361 COc1c2ccoc2c(OC)c3oc(=O)ccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I02 compound treatment 1.663 1.4847 0.9821 1.973 1.7466 1.0231 1.479 1.2682 0.9105 1.6834 0.9989 3557472 ACon1_002362 COC1=CC(=O)CC(C)C21Oc3cc(OC)cc(O)c3C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I03 compound treatment 2.985 2.8067 1.2657 4.236 4.0096 1.3721 2.769 2.5582 1.233 2.2348 0.9989 3553181 ACon1_002363 CC(=C1CC[C@@]2(CO[C@@H]3C2)C1CC[C@]3(O)C(=O)O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I04 compound treatment 1.986 1.8077 1.0724 1.939 1.7126 1.0142 2.226 2.0152 1.126 1.8548 0.9991 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I05 mock treatment 0.636 0.45772 0.3981 0.96 0.73363 0.6274 0.525 0.31419 0.277 0.752 0.9483 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I06 mock treatment 0.0 -0.17828 -0.1551 0.309 0.08263 0.0707 0.377 0.16619 0.1465 0.0359 0.1596 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I07 compound treatment 0.446 0.26772 0.2328 0.271 0.04463 0.0382 0.046 -0.16481 -0.1453 0.0726 0.2619 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I08 compound treatment 1.04 0.86172 0.7353 1.742 1.5156 0.9588 1.175 0.96419 0.7844 1.431 0.9933 3557433 ACon1_002366 C[C@]1([C@H](O)CC(=O)c2coc3C(=O)c4c5CCC(=O)c5ccc41)c23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I09 compound treatment 0.63 0.45172 0.3929 0.573 0.34663 0.2964 0.513 0.30219 0.2664 0.5518 0.986 3554518 ACon1_002367 CO[C@H]1C(=O)Nc2ccc(CC=C(C)C)c(O)c2[C@]1(O)c3ccc(OC)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I10 compound treatment 1.166 0.98772 0.7958 5.787 5.5606 1.4874 4.429 4.2182 1.4379 2.1484 0.9692 3616630 ACon1_002368 COc1cc2oc(C)cc(=O)c2c(O)c1CSCC(O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I11 compound treatment 1.917 1.7387 1.0546 2.154 1.9276 1.0674 1.747 1.5362 1.0002 1.8026 0.9996 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I12 compound treatment 1.223 1.0447 0.8211 1.447 1.2206 0.8607 1.866 1.6552 1.035 1.5685 0.9948 3616631 ACon1_002370 C/C=C/CCCCC(=O)C(C)C(=O)N1CCC=C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I13 compound treatment 2.054 1.8757 1.0891 1.979 1.7526 1.0246 1.571 1.3602 0.9432 1.7649 0.9983 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I14 compound treatment 0.261 0.082718 0.0719 0.562 0.33563 0.287 0.564 0.35319 0.3114 0.387 0.901 1403 ACon1_002372 COC(=O)C1=CCCN(C)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I15 compound treatment 2.645 2.4667 1.2107 3.238 3.0116 1.2597 2.313 2.1022 1.1453 2.0875 0.9992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I16 compound treatment 1.855 1.6767 1.038 2.806 2.5796 1.1949 1.972 1.7612 1.0639 1.9034 0.9981 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I17 compound treatment 0.538 0.35972 0.3129 0.302 0.07563 0.0647 -0.08 -0.29081 -0.2564 0.0699 0.1707 3551981 ACon1_002375 C/C(=C\CCC1(C)C2CCC(C2)C1(C)O)/C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I18 compound treatment -0.183 -0.36128 -0.3142 -0.152 -0.37837 -0.3236 -0.085 -0.29581 -0.2608 -0.5188 -0.9958 3616633 ACon1_002376 COc1cc(cc2OCOc21)C3OCC4C(OCC34)c5ccc(OC)c(OC)c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I19 compound treatment 1.414 1.2357 0.8976 1.357 1.1306 0.8263 1.352 1.1412 0.8615 1.4927 0.9994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I20 compound treatment -0.179 -0.35728 -0.3107 -0.242 -0.46837 -0.4006 -0.065 -0.27581 -0.2432 -0.5511 -0.9801 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I21 mock treatment -1.54 -1.7183 -1.4944 -1.179 -1.4054 -1.2019 -1.393 -1.6038 -1.414 -2.3731 -0.996 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I22 mock treatment 0.318 0.13972 0.1215 1.618 1.3916 0.92 1.241 1.0302 0.8145 1.0716 0.8679 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I23 compound treatment 0.372 0.19372 0.1685 1.126 0.89963 0.7256 0.993 0.78219 0.6896 0.9144 0.9007 3559277 ACon1_002379 CC(=O)C12CC(CCC2(C)CCC1O)C(=C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 I24 compound treatment 0.775 0.59672 0.519 0.416 0.18963 0.1622 0.449 0.23819 0.21 0.5145 0.8827 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J01 compound treatment 1.707 1.5287 0.9956 1.805 1.5786 0.9773 1.703 1.4922 0.9866 1.7086 1.0 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J02 mock treatment -0.443 -0.62128 -0.5403 0.384 0.15763 0.1348 0.339 0.12819 0.113 -0.1689 -0.2972 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J03 compound treatment 1.082 0.90372 0.7563 1.932 1.7056 1.0124 2.648 2.4372 1.2117 1.7207 0.9828 3616640 ACon1_002382 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccccc3)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J04 mock treatment 0.213 0.034718 0.0302 0.326 0.09963 0.0852 0.329 0.11819 0.1042 0.1268 0.9191 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J05 mock treatment 0.357 0.17872 0.1554 0.63 0.40363 0.3452 0.522 0.31119 0.2744 0.4474 0.957 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J06 mock treatment 0.638 0.45972 0.3998 0.62 0.39363 0.3366 -0.169 -0.37981 -0.3349 0.2319 0.3735 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J07 compound treatment 2.674 2.4957 1.2157 2.798 2.5716 1.1936 2.714 2.5032 1.2235 2.0974 0.9999 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J08 mock treatment 0.095 -0.083282 -0.0724 0.762 0.53563 0.4581 0.132 -0.078807 -0.0695 0.1825 0.3893 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J09 compound treatment 0.613 0.43472 0.3781 1.093 0.86663 0.7095 0.932 0.72119 0.6359 0.9951 0.9707 3616643 ACon1_002384 COc1cc(cc2CC(Oc21)C(=C)C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J10 mock treatment 0.175 -0.0032825 -0.0029 0.309 0.08263 0.0707 0.437 0.22619 0.1994 0.1543 0.7292 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J11 compound treatment 1.931 1.7527 1.0583 2.152 1.9256 1.0669 2.651 2.4402 1.2122 1.9269 0.998 3616644 ACon1_002385 CC(=CCc1cc2[C@@H]3COc4c(O)c(O)ccc4[C@@H]3Oc2cc1O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J12 mock treatment -0.03 -0.20828 -0.1811 0.255 0.02863 0.0245 -0.139 -0.34981 -0.3084 -0.2685 -0.749 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J13 compound treatment 1.77 1.5917 1.0142 1.928 1.7016 1.0113 1.748 1.5372 1.0005 1.747 1.0 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J14 mock treatment -0.205 -0.38328 -0.3333 0.282 0.05563 0.0476 0.422 0.21119 0.1862 -0.0575 -0.1494 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J15 compound treatment 1.606 1.4277 0.9641 2.196 1.9696 1.077 2.919 2.7082 1.2579 1.9047 0.994 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J16 mock treatment -0.852 -1.0303 -0.896 -0.529 -0.75537 -0.646 -0.365 -0.57581 -0.5077 -1.1834 -0.9734 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J17 compound treatment 2.077 1.8987 1.0946 1.917 1.6906 1.0084 2.547 2.3362 1.1929 1.9029 0.9977 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J18 mock treatment 0.589 0.41072 0.3572 0.521 0.29463 0.252 0.396 0.18519 0.1633 0.446 0.9557 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J19 compound treatment 2.33 2.1517 1.1507 2.383 2.1566 1.1173 3.141 2.9302 1.2916 2.0551 0.998 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J20 mock treatment -0.065 -0.24328 -0.2116 0.206 -0.02037 -0.0174 0.269 0.058193 0.0513 -0.1026 -0.4697 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J21 mock treatment -0.318 -0.49628 -0.4316 0.333 0.10663 0.0912 -0.426 -0.63681 -0.5615 -0.5207 -0.7292 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J22 mock treatment 0.025 -0.15328 -0.1333 0.708 0.48163 0.4119 0.641 0.43019 0.3793 0.3798 0.6599 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J23 mock treatment 0.211 0.032718 0.0285 1.027 0.80063 0.676 -0.082 -0.29281 -0.2582 0.2576 0.3558 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 J24 mock treatment 0.313 0.13472 0.1172 0.256 0.02963 0.0253 0.548 0.33719 0.2973 0.2539 0.7921 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K01 compound treatment -0.304 -0.48228 -0.4194 -0.969 -1.1954 -1.0223 -0.868 -1.0788 -0.9512 -1.3816 -0.9476 3554199 ACon1_002390 CCc1c(O)cc(O)c2C(=O)C[C@@H](C)Oc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K02 compound treatment 1.218 1.0397 0.8189 3.36 3.1336 1.2759 2.846 2.6352 1.246 1.9288 0.9829 3559924 ACon1_002391 CC1CCC(=C)/C(=C\C=C/CC1(C)CCC2=CC(=O)OC2O)/C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K03 compound treatment 1.344 1.1657 0.8709 2.168 1.9416 1.0706 1.38 1.1692 0.8727 1.6248 0.995 3558269 ACon1_002392 C[C@@]1(O)CCC[C@]2(C)CC[C@H](C[C@@H]12)C(=C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K04 compound treatment 0.88 0.70172 0.6103 0.3 0.07363 0.063 1.085 0.87419 0.7406 0.8163 0.8488 3559641 ACon1_002393 O/C(=C\C(=O)/C=C/c1ccccc1)/C=C/c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K05 compound treatment 1.617 1.4387 0.9676 1.735 1.5086 0.9567 0.99 0.77919 0.687 1.5077 0.9891 3554959 ACon1_002394 COc1cc(O)c(C(=O)C)c(CC(=O)O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K06 compound treatment 0.797 0.61872 0.5381 1.325 1.0986 0.8134 1.442 1.2312 0.8967 1.298 0.9797 3616650 ACon1_002395 COc1cc(oc(=O)c1C)/C(=C/C(C)O)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K07 mock treatment -0.68 -0.85828 -0.7465 -0.227 -0.45337 -0.3877 -0.105 -0.31581 -0.2784 -0.8156 -0.9205 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K08 mock treatment 0.061 -0.11728 -0.102 0.046 -0.18037 -0.1543 -0.144 -0.35481 -0.3128 -0.3286 -0.9041 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K09 compound treatment 1.931 1.7527 1.0583 3.126 2.8996 1.2441 2.371 2.1602 1.1576 1.9976 0.9978 3559867 ACon1_002396 COc1c(O)cc2CCNC3Cc4ccccc4-c1c32 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K10 compound treatment 1.302 1.1237 0.8542 3.665 3.4386 1.313 3.187 2.9762 1.2982 2.0007 0.9834 3616653 ACon1_002397 CC(CCO)/C=C(/C)\C=C\C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K11 compound treatment 0.285 0.10672 0.0928 0.347 0.12063 0.1032 0.237 0.026193 0.0231 0.1265 0.8991 3558744 ACon1_002398 COc1cc(/C=C/CO)cc(OC)c1OC\C=C(/C)\CCC=C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K12 compound treatment -0.133 -0.31128 -0.2707 -0.291 -0.51737 -0.4425 -0.066 -0.27681 -0.2441 -0.5527 -0.9641 3616654 ACon1_002399 CC1CCCC[C@@H]2[C@@H](CC(=O)O1)[C@@H](O)C=CC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K13 compound treatment 0.157 -0.021282 -0.0185 0.143 -0.08337 -0.0713 0.2 -0.010807 -0.0095 -0.0574 -0.7721 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K14 compound treatment 0.947 0.76872 0.6686 0.842 0.61563 0.5265 0.679 0.46819 0.4128 0.9283 0.9815 2732 ACon1_002401 Cc1cc(=O)oc2cc(O)ccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K15 mock treatment 0.487 0.30872 0.2685 0.448 0.22163 0.1895 0.573 0.36219 0.3193 0.4488 0.9794 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K16 mock treatment -0.122 -0.30028 -0.2612 0.136 -0.09037 -0.0773 0.345 0.13419 0.1183 -0.1271 -0.428 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K17 compound treatment 0.441 0.26272 0.2285 0.77 0.54363 0.4649 1.069 0.85819 0.7324 0.8232 0.9176 3554976 ACon1_002402 COc1cc(O)c(Oc2cc(C)cc(O)c2C(=O)O)c(CO)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K18 compound treatment 2.011 1.8327 1.0786 1.432 1.2056 0.8551 1.892 1.6812 1.0423 1.7182 0.9952 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K19 compound treatment 0.176 -0.0022825 -0.002 1.219 0.99263 0.7685 0.973 0.76219 0.672 0.8305 0.8135 3559928 ACon1_002404 COC1OC(=O)C(=C1)CCC2(C)C/C=C\C=C(\C(=O)O)/C(=C)CCC2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K20 compound treatment 1.275 1.0967 0.8431 1.077 0.85063 0.7016 1.286 1.0752 0.8341 1.3734 0.9967 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K21 compound treatment 1.057 0.87872 0.7439 2.783 2.5566 1.1911 1.471 1.2602 0.9076 1.6412 0.9815 3557421 ACon1_002406 Cc1cc(O)cc(Oc2cc(C)cc(O)c2O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K22 compound treatment 1.837 1.6587 1.0331 2.774 2.5476 1.1896 2.932 2.7212 1.2599 2.0107 0.9967 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K23 mock treatment -0.45 -0.62828 -0.5464 -0.57 -0.79637 -0.6811 -0.894 -1.1048 -0.9741 -1.2711 -0.9717 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 K24 mock treatment -0.013 -0.19128 -0.1664 -0.2 -0.42637 -0.3646 -0.44 -0.65081 -0.5738 -0.6379 -0.9113 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L01 compound treatment 0.823 0.64472 0.5607 3.576 3.3496 1.3026 1.194 0.98319 0.7933 1.5338 0.9439 3616659 ACon1_002408 C/C(=C\CCC(=C)C1(O)CCC(=CC1)C)/C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L02 mock treatment 0.553 0.37472 0.3259 0.447 0.22063 0.1887 0.301 0.090193 0.0795 0.343 0.8912 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L03 compound treatment 4.708 4.5297 1.4523 3.801 3.5746 1.3282 4.596 4.3852 1.4524 2.4439 0.9991 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L04 mock treatment -0.566 -0.74428 -0.6473 -0.087 -0.31337 -0.268 0.252 0.041193 0.0363 -0.5075 -0.7234 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L05 compound treatment -0.116 -0.29428 -0.2559 -0.423 -0.64937 -0.5554 1.303 1.0922 0.8413 0.0173 0.0166 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L06 mock treatment 0.328 0.14972 0.1302 0.32 0.09363 0.0801 0.318 0.10719 0.0945 0.176 0.9792 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L07 mock treatment 0.301 0.12272 0.1067 0.483 0.25663 0.2195 0.531 0.32019 0.2823 0.3513 0.9415 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L08 mock treatment 0.43 0.25172 0.2189 0.311 0.08463 0.0724 0.449 0.23819 0.21 0.2894 0.928 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L09 compound treatment 2.301 2.1227 1.1447 2.141 1.9146 1.0644 2.073 1.8622 1.0897 1.9045 0.9995 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L10 mock treatment 0.509 0.33072 0.2876 0.24 0.01363 0.0117 0.5 0.28919 0.255 0.32 0.8321 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L11 compound treatment 0.582 0.40372 0.3511 0.576 0.34963 0.299 0.876 0.66519 0.5865 0.714 0.9569 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L12 mock treatment 0.481 0.30272 0.2633 0.243 0.01663 0.0142 0.44 0.22919 0.2021 0.2769 0.8335 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L13 compound treatment 0.222 0.043718 0.038 1.401 1.1746 0.8434 0.821 0.61019 0.538 0.8195 0.8186 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L14 mock treatment 0.086 -0.092282 -0.0803 0.411 0.18463 0.1579 0.252 0.041193 0.0363 0.0658 0.3639 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L15 mock treatment 0.413 0.23472 0.2041 0.991 0.76463 0.6539 0.36 0.14919 0.1315 0.5713 0.8191 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L16 mock treatment -0.446 -0.62428 -0.5429 -0.726 -0.95237 -0.8145 -0.19 -0.40081 -0.3534 -0.9877 -0.9491 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L17 compound treatment -0.231 -0.40928 -0.356 -0.662 -0.88837 -0.7598 0.397 0.18619 0.1642 -0.5494 -0.6426 3559686 ACon1_002414 COc1ccc(C[C@H]2COC(=O)[C@]2(O)Cc3ccc(O)c(OC)c3)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L18 mock treatment 0.192 0.013718 0.0119 0.337 0.11063 0.0946 0.237 0.026193 0.0231 0.0748 0.7628 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L19 compound treatment 1.625 1.4467 0.9702 1.701 1.4746 0.9464 2.082 1.8712 1.0919 1.7369 0.998 3557479 ACon1_002415 CC(=CCc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccc(O)c(O)c3)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L20 mock treatment 0.243 0.064718 0.0563 0.441 0.21463 0.1836 0.255 0.044193 0.039 0.161 0.8217 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L21 compound treatment 1.92 1.7417 1.0554 1.291 1.0646 0.7994 1.79 1.5792 1.0131 1.6558 0.9932 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L22 mock treatment 0.675 0.49672 0.432 0.339 0.11263 0.0963 0.488 0.27719 0.2444 0.4461 0.8824 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L23 mock treatment 0.294 0.11572 0.1006 0.252 0.02563 0.0219 0.2 -0.010807 -0.0095 0.0653 0.6309 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 L24 mock treatment 0.394 0.21572 0.1876 0.214 -0.01237 -0.0106 0.664 0.45319 0.3996 0.3329 0.7539 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M01 compound treatment 4.373 4.1947 1.4244 3.952 3.7256 1.3442 2.444 2.2332 1.1726 2.2755 0.9968 3557425 ACon1_002417 C/C=C(\C)/C(=O)OC1CCC(=O)OC1\C=C\C(O)C(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M02 compound treatment 1.288 1.1097 0.8485 1.743 1.5166 0.9591 2.277 2.0662 1.1374 1.7003 0.9927 3557333 ACon1_002418 Cc1cc2cc(O)cc(O)c2c(=O)o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M03 compound treatment 2.464 2.2857 1.1774 3.168 2.9416 1.25 2.042 1.8312 1.0819 2.0261 0.9983 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M04 compound treatment 1.045 0.86672 0.7379 1.648 1.4216 0.9297 1.464 1.2532 0.905 1.4853 0.9951 1110474 ACon1_002420 COc1ccc2c(=O)c(O)c(oc2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M05 compound treatment 0.712 0.53372 0.4642 0.389 0.16263 0.1391 0.5 0.28919 0.255 0.4955 0.9049 3553164 ACon1_002421 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@H](OC[C@H]34)c5ccc6OCOc6c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M06 compound treatment -0.455 -0.63328 -0.5508 -0.261 -0.48737 -0.4168 -0.397 -0.60781 -0.5359 -0.868 -0.9929 3557719 ACon1_002422 CCCCC/C=C/C=C/C(O)CCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M07 compound treatment 1.245 1.0667 0.8305 3.075 2.8486 1.2367 2.987 2.7762 1.2686 1.9259 0.9843 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M08 compound treatment 0.049 -0.12928 -0.1124 -0.28 -0.50637 -0.4331 -0.131 -0.34181 -0.3014 -0.4889 -0.9064 3559706 ACon1_002424 COc1cc(O)c2c(=O)cc(oc2c1)c3cc(OC)c(OC)c(O)c3OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M09 mock treatment -1.951 -2.1293 -1.8519 -1.793 -2.0194 -1.727 -1.421 -1.6318 -1.4387 -2.8969 -0.9947 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M10 mock treatment 0.467 0.28872 0.2511 1.35 1.1236 0.8235 1.159 0.94819 0.7769 1.0689 0.9218 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M11 compound treatment 0.266 0.087718 0.0763 -0.015 -0.24137 -0.2064 0.199 -0.011807 -0.0104 -0.0811 -0.3683 3558746 ACon1_002425 COc1cc(/C=C/CO)ccc1OC\C=C(/C)\CCC=C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M12 compound treatment 2.27 2.0917 1.1381 1.404 1.1776 0.8445 0.801 0.59019 0.5204 1.4451 0.9572 3616671 ACon1_002426 COc1c(O)cc2C(Oc3cc(C)oc(=O)c3)C(C)OC(=O)c2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M13 mock treatment -0.809 -0.98728 -0.8587 -0.712 -0.93837 -0.8025 -0.713 -0.92381 -0.8145 -1.4293 -0.9996 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M14 mock treatment 0.029 -0.14928 -0.1298 0.383 0.15663 0.134 0.18 -0.030807 -0.0272 -0.0133 -0.0706 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M15 compound treatment 3.7 3.5217 1.3579 1.654 1.4276 0.9316 2.583 2.3722 1.1997 2.0145 0.9888 3554561 ACon1_002427 COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M16 compound treatment 0.372 0.19372 0.1685 2.646 2.4196 1.1675 2.878 2.6672 1.2512 1.4937 0.8686 3616673 ACon1_002428 COC(=O)[C@]1(O)[C@H](O)C(=O)C(=C1/C=C/C)Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M17 compound treatment 1.538 1.3597 0.9416 1.719 1.4926 0.9519 1.31 1.0992 0.8442 1.5806 0.9986 3554697 ACon1_002429 COC(=O)c1c(O)cc(C)cc1Oc2c(O)cc(OC)cc2CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M18 compound treatment 1.032 0.85372 0.7313 1.83 1.6036 0.9844 2.354 2.1432 1.1541 1.6568 0.9839 3616676 ACon1_002430 COc1cc(O)cc(C)c1C(=O)OC2C(CO)OC(C2OC(=O)C)n3ccc(=O)[nH]c3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M19 compound treatment 1.566 1.3877 0.951 1.969 1.7426 1.0221 3.857 3.6462 1.3814 1.9367 0.9861 3616679 ACon1_002431 COC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c3c(O)cc4cc(C)oc(=O)c4c3O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M20 compound treatment -0.676 -0.85428 -0.743 -0.5 -0.72637 -0.6212 -0.392 -0.60281 -0.5315 -1.0945 -0.9907 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M21 compound treatment 6.351 6.1727 1.5565 7.901 7.6746 1.5865 5.921 5.7102 1.5457 2.707 0.9999 3552105 ACon1_002433 C/C=C/C1OC2=C(C(O)C1O)C(=O)OC2=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M22 compound treatment 1.39 1.2117 0.8886 5.111 4.8846 1.4435 3.854 3.6432 1.3811 2.1438 0.9805 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M23 compound treatment 1.0 0.82172 0.7147 1.375 1.1486 0.8333 0.83 0.61919 0.5459 1.2089 0.986 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 M24 compound treatment 2.452 2.2737 1.1751 2.399 2.1726 1.1205 2.541 2.3302 1.1917 2.0134 0.9997 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N01 compound treatment 3.393 3.2147 1.3216 3.92 3.6936 1.3409 2.47 2.2592 1.1778 2.2172 0.9984 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N02 mock treatment 0.356 0.17772 0.1546 0.302 0.07563 0.0647 0.636 0.42519 0.3749 0.343 0.8354 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N03 compound treatment 1.817 1.6387 1.0275 1.434 1.2076 0.8559 2.322 2.1112 1.1472 1.7497 0.9931 3616685 ACon1_002438 CC(=CCc1cc2C(=O)[C@H](O)[C@H](Oc2c(CC=C(C)C)c1O)c3ccc(O)cc3)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N04 mock treatment -0.504 -0.68228 -0.5934 -0.454 -0.68037 -0.5819 -0.477 -0.68781 -0.6064 -1.0287 -0.9999 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N05 compound treatment 2.891 2.7127 1.2513 3.0 2.7736 1.2256 2.838 2.6272 1.2447 2.1486 1.0 3616688 ACon1_002439 C[C@]12C[C@H](OC(=O)[C@H]2CC[C@]3(C)[C@H]1CCC=C3C(=O)O)c4ccoc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N06 mock treatment 0.329 0.15072 0.1311 0.551 0.32463 0.2776 0.048 -0.16281 -0.1435 0.1531 0.4517 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N07 compound treatment 3.602 3.4237 1.3467 2.93 2.7036 1.2148 4.06 3.8492 1.4028 2.2888 0.9982 3616690 ACon1_002440 COc1cc2C[C@H]3COC(=O)[C@@H]3Cc4cc5OCOc5cc4-c2c(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N08 mock treatment -0.037 -0.21528 -0.1872 0.484 0.25763 0.2203 0.268 0.057193 0.0504 0.0482 0.1643 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N09 mock treatment 0.205 0.026718 0.0232 1.28 1.0536 0.7948 0.779 0.56819 0.501 0.7615 0.8103 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N10 mock treatment 0.557 0.37872 0.3294 0.138 -0.08837 -0.0756 0.378 0.16719 0.1474 0.2316 0.6283 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N11 compound treatment 1.976 1.7977 1.0698 3.316 3.0896 1.2701 2.247 2.0362 1.1307 2.0038 0.9974 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N12 mock treatment 0.538 0.35972 0.3129 0.344 0.11763 0.1006 0.569 0.35819 0.3158 0.421 0.9238 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N13 mock treatment 0.091 -0.087282 -0.0759 0.156 -0.07037 -0.0602 0.035 -0.17581 -0.155 -0.1681 -0.9195 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N14 mock treatment 0.313 0.13472 0.1172 0.735 0.50863 0.435 0.549 0.33819 0.2982 0.4909 0.9088 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N15 compound treatment 2.037 1.8587 1.085 2.218 1.9916 1.082 1.852 1.6412 1.031 1.8464 0.9997 3616695 ACon1_002442 COc1cc2nc3occc3c(OC)c2cc1OCC(O)C(C)(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N16 mock treatment 0.413 0.23472 0.2041 0.557 0.33063 0.2828 0.203 -0.007807 -0.0069 0.2771 0.7945 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N17 compound treatment 0.929 0.75072 0.6529 0.84 0.61363 0.5248 0.802 0.59119 0.5212 0.9809 0.9942 3559633 ACon1_002443 C/C(=C/CCC(C)(O)C=C)/CCC(=O)C(C)(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N18 mock treatment 0.107 -0.071282 -0.062 1.141 0.91463 0.7328 -0.248 -0.45881 -0.4045 0.1537 0.1831 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N19 compound treatment 2.174 1.9957 1.1171 2.083 1.8566 1.0506 2.184 1.9732 1.1164 1.896 0.9996 3558393 ACon1_002444 CC(C)C1CCC(=CCCC2(C)OC2C1OC3OC(COC(=O)C)C(O)C(O)C3O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N20 mock treatment 0.186 0.0077175 0.0067 -0.183 -0.40937 -0.3501 0.701 0.49019 0.4322 0.0513 0.0922 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N21 compound treatment 2.198 2.0197 1.1225 3.261 3.0346 1.2628 2.973 2.7622 1.2664 2.1083 0.9985 3558493 ACon1_002445 COc1cc(CC2COC(C2COC(=O)/C=C/c3ccc(O)cc3)c4ccc(O)c(OC)c4)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N22 mock treatment 0.559 0.38072 0.3311 0.431 0.20463 0.175 1.133 0.92219 0.7644 0.7335 0.8617 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N23 mock treatment 0.769 0.59072 0.5138 1.274 1.0476 0.7923 0.503 0.29219 0.2576 0.9028 0.9223 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 N24 mock treatment 1.0 0.82172 0.7147 0.417 0.19063 0.163 0.305 0.094193 0.083 0.5547 0.7519 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O01 compound treatment -0.353 -0.53128 -0.4621 -1.113 -1.3394 -1.1455 -0.98 -1.1908 -1.0499 -1.5343 -0.9465 3557529 ACon1_002446 COc1cc(OC)c2C(=O)CC(Oc2c1O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O02 compound treatment 1.777 1.5987 1.0162 1.642 1.4156 0.9278 1.929 1.7182 1.0524 1.73 0.9986 3559907 ACon1_002447 CC1(C2CC3CC21)C3(C)CCC(O)C(=C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O03 compound treatment 1.425 1.2467 0.9017 0.455 0.22863 0.1955 0.787 0.57619 0.508 0.9268 0.8799 3559525 ACon1_002448 O[C@]12CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC(=O)C1=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O04 compound treatment 0.355 0.17672 0.1537 0.242 0.01563 0.0134 0.526 0.31519 0.2779 0.2569 0.8082 3559658 ACon1_002449 COc1ccc(CCC(=O)c2ccc(OC)cc2O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O05 compound treatment 2.515 2.3367 1.1871 0.867 0.64063 0.5479 1.713 1.5022 0.9897 1.5731 0.9593 360 ACon1_002450 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O06 compound treatment 2.067 1.8887 1.0922 -0.019 -0.24537 -0.2098 3.564 3.3532 1.3477 1.2876 0.7368 3555974 ACon1_002451 OCCCCCCC(C(=O)O)C(=C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O07 compound treatment 1.504 1.3257 0.93 2.296 2.0696 1.0991 2.101 1.8902 1.0966 1.8046 0.9971 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O08 compound treatment 0.912 0.73372 0.6381 1.627 1.4006 0.923 1.538 1.3272 0.9318 1.4392 0.9868 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O09 compound treatment 2.521 2.3427 1.1882 5.278 5.0516 1.4551 2.908 2.6972 1.2561 2.2513 0.9962 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O10 compound treatment 1.343 1.1647 0.8705 2.028 1.8016 1.0371 2.204 1.9932 1.121 1.7485 0.9947 3616698 ACon1_002455 CC1CCC(O)C2C=CC(C)(O)C(C)(C12)C(=O)CCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O11 mock treatment 0.438 0.25972 0.2259 0.397 0.17063 0.1459 0.123 -0.087807 -0.0774 0.17 0.6074 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O12 mock treatment 0.197 0.018718 0.0163 0.01 -0.21637 -0.185 0.102 -0.10881 -0.0959 -0.1528 -0.731 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O13 compound treatment -0.868 -1.0463 -0.91 -0.633 -0.85937 -0.735 -0.628 -0.83881 -0.7396 -1.3767 -0.9948 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O14 compound treatment 1.0 0.82172 0.7147 1.18 0.95363 0.7509 0.629 0.41819 0.3687 1.059 0.9625 3559702 ACon1_002457 O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O15 compound treatment 0.964 0.78572 0.6833 1.376 1.1496 0.8337 1.145 0.93419 0.7702 1.3206 0.9967 3553713 ACon1_002458 CC(CCCCC(O)C(CO)C(=O)O)C/C(=C/C(=C/C(=O)O)/C)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O16 compound treatment 0.42 0.24172 0.2102 0.388 0.16163 0.1382 0.344 0.13319 0.1174 0.269 0.9688 3553071 ACon1_002459 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C(C)C)C[C@]12CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O17 compound treatment 3.06 2.8817 1.2767 0.359 0.13263 0.1134 2.456 2.2452 1.1751 1.481 0.8517 3553691 ACon1_002460 CC(CC(=O)N)OC(=O)c1cc(Cl)cc(O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O18 compound treatment 1.823 1.6447 1.0292 2.496 2.2696 1.1397 1.326 1.1152 0.8509 1.7434 0.9931 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O19 compound treatment 1.359 1.1807 0.8768 1.521 1.2946 0.8873 2.032 1.8212 1.0794 1.6417 0.9952 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O20 compound treatment 1.399 1.2207 0.892 1.979 1.7526 1.0246 2.379 2.1682 1.1593 1.7759 0.9944 1017609 ACon1_002463 CC(=CCc1c(O)c2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O21 compound treatment 1.164 0.98572 0.7949 1.912 1.6856 1.007 1.43 1.2192 0.8922 1.5554 0.9954 3554292 ACon1_002464 CCCCCCCC(O)C(O)C1CC(=CC(=O)O1)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O22 compound treatment 2.462 2.2837 1.177 3.549 3.3226 1.2994 2.831 2.6202 1.2435 2.1477 0.9992 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O23 compound treatment -0.899 -1.0773 -0.9369 0.014 -0.21237 -0.1816 -0.122 -0.33281 -0.2934 -0.8152 -0.8165 3616706 ACon1_002466 CC1CC(=O)c2cc(O)c(O)cc2C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 O24 compound treatment 1.995 1.8167 1.0746 0.197 -0.02937 -0.0251 0.122 -0.088807 -0.0783 0.5607 0.5203 3615046 ACon1_002467 COC1OC2C(N(C)CCc3cc4OCOc4cc23)c5ccc6OCOc6c15 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P01 compound treatment 0.057 -0.12128 -0.1055 -0.068 -0.29437 -0.2518 0.362 0.15119 0.1333 -0.1293 -0.4256 3616709 ACon1_002468 C[C@@]1(CCC2C(=CCC3[C@@](C)(CCC[C@]23C)C(=O)O)C1)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P02 mock treatment 0.718 0.53972 0.4694 0.399 0.17263 0.1476 0.353 0.14219 0.1254 0.4286 0.8441 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P03 compound treatment 1.513 1.3347 0.9331 1.626 1.3996 0.9226 1.754 1.5432 1.0023 1.6501 0.9993 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P04 mock treatment -0.467 -0.64528 -0.5612 0.044 -0.18237 -0.156 -0.566 -0.77681 -0.6849 -0.8095 -0.9003 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P05 compound treatment 0.307 0.12872 0.1119 -0.2 -0.42637 -0.3646 0.589 0.37819 0.3334 0.0466 0.092 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P06 mock treatment 0.403 0.22472 0.1954 0.645 0.41863 0.358 0.766 0.55519 0.4895 0.6022 0.945 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P07 compound treatment 2.716 2.5377 1.2229 2.644 2.4176 1.1671 4.191 3.9802 1.4157 2.1972 0.9965 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P08 mock treatment 0.591 0.41272 0.3589 0.286 0.05963 0.051 0.495 0.28419 0.2506 0.3813 0.8653 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P09 compound treatment 3.017 2.8387 1.2704 3.032 2.8056 1.2303 2.229 2.0182 1.1267 2.0943 0.9987 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P10 mock treatment 0.139 -0.039282 -0.0342 0.612 0.38563 0.3298 0.322 0.11119 0.098 0.2273 0.6574 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P11 mock treatment 0.479 0.30072 0.2615 0.598 0.37163 0.3178 0.642 0.43119 0.3802 0.554 0.9887 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P12 mock treatment 0.493 0.31472 0.2737 0.484 0.25763 0.2203 0.877 0.66619 0.5874 0.6244 0.9122 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P13 compound treatment 1.098 0.91972 0.764 0.245 0.01863 0.0159 0.823 0.61219 0.5398 0.7619 0.8144 3616724 ACon1_002473 COc1cc2nc3occc3c(OC)c2cc1OCC(OC(=O)C)C(C)(C)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P14 mock treatment 0.742 0.56372 0.4903 0.651 0.42463 0.3632 0.627 0.41619 0.3669 0.7046 0.9896 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P15 compound treatment 2.6 2.4217 1.2027 1.419 1.1926 0.8502 1.314 1.1032 0.8459 1.6736 0.9854 3616725 ACon1_002474 CCCCCc1cc(OC)c2CC(O)C(C)(C)Oc2c1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P16 mock treatment -0.335 -0.51328 -0.4464 0.242 0.01563 0.0134 0.419 0.20819 0.1836 -0.144 -0.2983 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P17 compound treatment 2.307 2.1287 1.146 0.645 0.41863 0.358 0.821 0.61019 0.538 1.1789 0.8961 1001668 ACon1_002475 CC(=CCCC1(C)Oc2c(C)cc3c4ccccc4[nH]c3c2C=C1)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P18 mock treatment 0.392 0.21372 0.1859 0.313 0.08663 0.0741 0.371 0.16019 0.1412 0.2316 0.9457 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P19 compound treatment 1.701 1.5227 0.9938 1.67 1.4436 0.9367 2.477 2.2662 1.1792 1.7954 0.995 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P20 mock treatment 0.496 0.31772 0.2763 0.494 0.26763 0.2289 0.396 0.18519 0.1633 0.386 0.979 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P21 compound treatment 0.379 0.20072 0.1746 1.434 1.2076 0.8559 1.506 1.2952 0.9204 1.1263 0.8876 3559753 ACon1_002477 COC1=CC2(CCN(C)[C@@H]3Cc4cc(OC)c(OC)cc42)C3=CC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P22 mock treatment 0.727 0.54872 0.4772 0.458 0.23163 0.1981 0.274 0.063193 0.0557 0.4221 0.8121 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P23 mock treatment 0.466 0.28772 0.2502 0.567 0.34063 0.2913 0.809 0.59819 0.5274 0.6172 0.946 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2297 P24 mock treatment 0.454 0.27572 0.2398 0.377 0.15063 0.1288 0.072 -0.13881 -0.1224 0.1422 0.4763 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A01 compound treatment 0.29 0.11172 0.0972 0.549 0.32263 0.2759 1.166 0.95519 0.7802 0.6659 0.7991 3622978 BCB04_000001 COC(=O)c1ccc(CNC(=N)N)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A02 compound treatment 1.143 0.96472 0.7853 0.945 0.71863 0.6146 1.653 1.4422 0.9706 1.3686 0.9835 3622979 BCB04_000002 COC(=O)[C@@H](NC(=O)Cn1cc(nn1)c2ccc(OC)c(OC)c2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A03 compound treatment 1.663 1.4847 0.9821 1.54 1.3136 0.8939 1.232 1.0212 0.8105 1.5511 0.997 3622981 BCB04_000003 Nc1ccccc1NC(=O)c2ccc(CNc3nccc(n3)c4cccnc4)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A04 compound treatment 2.559 2.3807 1.1953 1.946 1.7196 1.0161 2.277 2.0662 1.1374 1.9334 0.9978 3622982 BCB04_000004 CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn3cc(nn3)c4ccc(OC)c(OC)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A05 compound treatment 3.923 3.7447 1.3817 4.424 4.1976 1.3891 5.707 5.4962 1.5328 2.4847 0.9988 525 BCB04_000005 CC(=O)Nc1ccc(cc1)C(=O)Nc2ccccc2N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A06 compound treatment 1.17 0.99172 0.7976 2.691 2.4646 1.1754 2.767 2.5562 1.2327 1.8508 0.9841 3622984 BCB04_000006 COC(=O)[C@@H](O)[C@H](c1ccc(OC)cc1)n2cc(nn2)c3ccc(OC)c(OC)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A07 compound treatment 3.978 3.7997 1.3873 3.708 3.4816 1.3179 2.088 1.8772 1.0934 2.1931 0.9951 3622986 BCB04_000007 CC(=O)Nc1ccc(cc1)C(=O)Nc2ccccc2[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A08 compound treatment 0.938 0.75972 0.6607 0.92 0.69363 0.5932 1.313 1.1022 0.8455 1.2121 0.9886 3622987 BCB04_000008 O=C1CC[C@H]2N1CCc3c2[nH]c4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A09 compound treatment -0.143 -0.32128 -0.2794 -0.061 -0.28737 -0.2458 -0.109 -0.31981 -0.282 -0.466 -0.9981 3622988 BCB04_000009 ONC(=O)/C=C/c1cccc(c1)S(=O)(=O)Nc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A10 compound treatment 3.247 3.0687 1.3027 3.725 3.4986 1.3198 2.339 2.1282 1.1509 2.1785 0.9982 3622990 BCB04_000010 COc1ccc2[nH]c3[C@H]4CCC(=O)N4CCc3c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A11 compound treatment -0.103 -0.28128 -0.2446 -0.9 -1.1264 -0.9633 -0.05 -0.26081 -0.2299 -0.8302 -0.8138 3622992 BCB04_000011 CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A12 compound treatment 2.7 2.5217 1.2202 3.121 2.8946 1.2433 2.452 2.2412 1.1742 2.1003 0.9997 3622993 BCB04_000012 Fc1ccc2[nH]c3[C@H]4CCC(=O)N4CCc3c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A13 mock treatment -0.143 -0.32128 -0.2794 0.203 -0.02337 -0.02 0.172 -0.038807 -0.0342 -0.1926 -0.6825 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A14 mock treatment 0.961 0.78272 0.6807 0.969 0.74263 0.6351 1.29 1.0792 0.8358 1.2422 0.9929 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A15 compound treatment 1.864 1.6857 1.0405 2.127 1.9006 1.0611 0.324 0.11319 0.0998 1.271 0.8533 3622995 BCB04_000013 ONC(=O)CCCCCC(=O)Nc1cccnc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A16 compound treatment 2.024 1.8457 1.0818 0.693 0.46663 0.3991 1.714 1.5032 0.99 1.4266 0.9387 3622996 BCB04_000014 Brc1ccc2[nH]c3[C@H]4CCC(=O)N4CCc3c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A17 compound treatment -0.753 -0.93128 -0.8099 -0.874 -1.1004 -0.9411 -0.765 -0.97581 -0.8604 -1.5077 -0.9981 3622998 BCB04_000015 OCCN(CCc1c[nH]c2ccccc12)Cc3ccc(/C=C/C(=O)NO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A18 compound treatment -0.122 -0.30028 -0.2612 0.125 -0.10137 -0.0867 0.215 0.004193 0.0037 -0.1987 -0.722 3623000 BCB04_000016 Cc1cccc2c3CCN4[C@H](CCC4=O)c3[nH]c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A19 compound treatment 26.198 26.02 1.8866 6.249 6.0226 1.5133 4.12 3.9092 1.4088 2.7763 0.9919 3623002 BCB04_000017 Cc1[nH]c2ccccc2c1CCNCc3ccc(/C=C/C(=O)NO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A20 compound treatment 0.989 0.81072 0.7051 0.97 0.74363 0.636 0.776 0.56519 0.4983 1.062 0.9903 3623004 BCB04_000018 O=C1CCC[C@H]2N1CCc3c2[nH]c4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A21 compound treatment -0.101 -0.27928 -0.2429 0.27 0.04363 0.0373 -1.14 -1.3508 -1.191 -0.8063 -0.663 3623005 BCB04_000019 CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc3ccc(cc3)C(=O)NO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A22 compound treatment 2.902 2.7237 1.2531 3.627 3.4006 1.3086 2.904 2.6932 1.2555 2.2038 0.9998 3623006 BCB04_000020 C[C@@]12CCC(=O)N2CCc3c1[nH]c4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A23 compound treatment -0.908 -1.0863 -0.9448 -0.212 -0.43837 -0.3749 -0.46 -0.67081 -0.5914 -1.1034 -0.9383 3615849 BCB04_000021 COc1cc2CCN(CC(C)O)CCCc3c(noc3-c2cc1OC)c4ccc(OCCO[Si](C(C)C)(C(C)C)C(C)C)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 A24 compound treatment 3.326 3.1477 1.313 3.496 3.2696 1.293 3.764 3.5532 1.3711 2.2962 0.9997 3623006 BCB04_000022 C[C@@]12CCC(=O)N2CCc3c1[nH]c4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B01 compound treatment 2.134 1.9557 1.108 3.906 3.6796 1.3394 2.466 2.2552 1.177 2.0926 0.9968 3623008 BCB04_000023 CN1C(=O)N[C@H]2[C@@H](COC(=O)c3ccccc3)[C@]1(CO)Oc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B02 compound treatment 1.721 1.5427 0.9998 0.446 0.21963 0.1878 0.741 0.53019 0.4675 0.9556 0.8535 3623010 BCB04_000024 CC(C)(C)OC(=O)N[C@@H]1CN(CC2=C1CC(COC(=O)c3ccccc3)C4=C2CN(C4)S(=O)(=O)c5ccc(Br)cc5)S(=O)(=O)c6ccccc6[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B03 compound treatment 4.055 3.8767 1.3949 3.85 3.6236 1.3335 3.584 3.3732 1.3501 2.3548 0.9998 3623012 BCB04_000025 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO)N=C5SCc6ccccc6CN45)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B04 compound treatment 1.882 1.7037 1.0453 1.448 1.2216 0.8611 1.736 1.5252 0.9968 1.6761 0.9968 3623014 BCB04_000026 Cn1c(=O)n2CC(=C3CN(C[C@H](NC(=O)OC(C)(C)C)[C@H]3n2c1=O)S(=O)(=O)c4ccc(Br)cc4)COC(=O)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B05 compound treatment 3.821 3.6427 1.371 5.806 5.5796 1.4885 4.422 4.2112 1.4373 2.4808 0.9994 3623016 BCB04_000027 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2COC(=O)c5ccccc5)N=C6SCc7ccccc7CN46)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B06 compound treatment 2.43 2.2517 1.1708 2.685 2.4586 1.1744 0.583 0.37219 0.3282 1.5435 0.913 3623018 BCB04_000028 Cn1c(=O)n2CC(=C3CN(C[C@H](NC(=O)OC(C)(C)C)[C@@H]3n2c1=O)S(=O)(=O)c4ccc(Br)cc4)COC(=O)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B07 compound treatment 3.5 3.3217 1.3347 3.926 3.6996 1.3415 3.866 3.6552 1.3824 2.3433 0.9999 3623019 BCB04_000029 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO[Si](C)(C)C(C)(C)C)N=C5SCCCN45)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B08 compound treatment 2.444 2.2657 1.1736 3.736 3.5096 1.321 3.521 3.3102 1.3424 2.2153 0.9983 3623021 BCB04_000030 Cn1c(=O)n2[C@@H]3[C@@H](COC(=O)c4ccccc4)N(CC3=C5CN(C[C@H](NC(=O)OC(C)(C)C)[C@@H]5n2c1=O)S(=O)(=O)c6ccccc6[N+](=O)[O-])S(=O)(=O)c7ccc(Br)cc7 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B09 compound treatment 2.938 2.7597 1.2586 3.716 3.4896 1.3188 2.885 2.6742 1.2524 2.2111 0.9997 3623023 BCB04_000031 OC[C@@]1(Oc2ccccc2[C@@H]3[C@H]1COC(=O)c4ccccc4)N=C5SCc6ccccc6CN35 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B10 compound treatment 2.935 2.7567 1.2581 3.249 3.0226 1.2612 3.112 2.9012 1.2874 2.1978 0.9999 3623025 BCB04_000032 Cn1c(=O)n2[C@@H]3[C@@H](COC(=O)c4ccccc4)N(CC3=C5CN(C[C@@H](NC(=O)OC(C)(C)C)[C@@H]5n2c1=O)S(=O)(=O)c6ccccc6[N+](=O)[O-])S(=O)(=O)c7ccc(Br)cc7 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B11 compound treatment 3.374 3.1957 1.3192 3.192 2.9656 1.2533 3.943 3.7322 1.3907 2.2881 0.9991 3623026 BCB04_000033 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO)N=C5SCCCN45)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B12 compound treatment 1.589 1.4107 0.9586 3.18 2.9536 1.2517 2.781 2.5702 1.2351 1.9892 0.9932 3623028 BCB04_000034 Cn1c(=O)n2n(c1=O)C34CC(COC(=O)c5ccccc5)C62CN(CC6=C4CN(CC3NC(=O)OC(C)(C)C)S(=O)(=O)c7ccccc7[N+](=O)[O-])S(=O)(=O)c8ccc(Br)cc8 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B13 mock treatment 0.531 0.35272 0.3068 0.698 0.47163 0.4033 1.037 0.82619 0.7157 0.8232 0.9387 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B14 mock treatment 0.737 0.55872 0.4859 0.827 0.60063 0.5137 0.761 0.55019 0.4851 0.8572 0.9996 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B15 compound treatment 5.373 5.1947 1.5001 3.898 3.6716 1.3386 3.664 3.4532 1.3596 2.4239 0.9987 3623029 BCB04_000035 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2COC(=O)c5ccccc5)N=C6SCCCN46)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B16 compound treatment 2.0 1.8217 1.0759 2.449 2.2226 1.1305 3.698 3.4872 1.3636 2.0611 0.9945 3623031 BCB04_000036 CC(C)(C)OC(=O)N[C@H]1CN(CC2=C(COC(=O)c3ccccc3)C[C@@H]4[C@H]([C@@H]12)C(=O)N(C4=O)c5ccccc5)S(=O)(=O)c6ccc(Br)cc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B17 compound treatment 3.1 2.9217 1.2824 3.941 3.7146 1.3431 3.247 3.0362 1.3066 2.2702 0.9998 3623033 BCB04_000037 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2COC(=O)c5ccccc5)N(C)C(=O)N4C(=O)CC(=O)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B18 compound treatment 3.5 3.3217 1.3347 4.148 3.9216 1.3638 2.043 1.8322 1.0822 2.1828 0.995 3623035 BCB04_000038 CC(C)(C)OC(=O)N[C@H]1CN(CC2=C(COC(=O)c3ccccc3)C[C@H]4[C@@H]([C@H]12)C(=O)N(C4=O)c5ccccc5)S(=O)(=O)c6ccc(Br)cc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B19 compound treatment 3.295 3.1167 1.309 4.179 3.9526 1.3667 4.345 4.1342 1.4303 2.3706 0.9993 3623036 BCB04_000039 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO)N(C)c5c6C(=O)N(C)C(=O)c6c(C(=O)C)c(=O)n45)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B20 compound treatment 0.657 0.47872 0.4163 2.135 1.9086 1.063 1.905 1.6942 1.0458 1.4579 0.9417 3623038 BCB04_000040 CC(C)(C)OC(=O)NCC1=C2CN([C@H](COC(=O)c3ccccc3)[C@@H]2[C@H]4[C@H](C1)C(=O)N(C4=O)c5ccccc5)S(=O)(=O)c6ccc(Br)cc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B21 compound treatment 3.168 2.9897 1.292 2.126 1.8996 1.0609 3.758 3.5472 1.3705 2.1496 0.9944 3623040 BCB04_000041 OC[C@@]1(Oc2ccccc2[C@@H]3[C@H]1COC(=O)c4ccccc4)N=C5SCCCN35 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B22 compound treatment 3.286 3.1077 1.3078 3.164 2.9376 1.2494 2.991 2.7802 1.2692 2.2092 0.9998 3623042 BCB04_000042 CC(C)(C)OC(=O)NCC1=C2CN([C@H](COC(=O)c3ccccc3)[C@H]2[C@@H]4[C@@H](C1)C(=O)N(C4=O)c5ccccc5)S(=O)(=O)c6ccc(Br)cc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B23 compound treatment 1.341 1.1627 0.8697 3.023 2.7966 1.229 2.918 2.7072 1.2577 1.9378 0.9878 3623043 BCB04_000043 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO[Si](C)(C)C(C)(C)C)N=C5SCC(=O)N45)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 B24 compound treatment 1.642 1.4637 0.9756 2.131 1.9046 1.062 2.185 1.9742 1.1166 1.8211 0.9985 3623045 BCB04_000044 CC(C)(C)OC(=O)N[C@H]1CN(CC2=C(COC(=O)c3ccccc3)C[C@@]4(Cl)C(Cl)(Cl)[C@@]4(Cl)[C@H]12)S(=O)(=O)c5ccc(Br)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C01 compound treatment -0.214 -0.39228 -0.3412 -0.591 -0.81737 -0.699 -0.37 -0.58081 -0.5121 -0.8962 -0.9624 3623047 BCB04_000045 COc1cc2CCN(CC(C)O)CCCc3c(noc3-c2cc1OC)c4ccc(OCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C02 compound treatment -0.078 -0.25628 -0.2229 0.239 0.01263 0.0108 0.668 0.45719 0.4031 0.1103 0.2393 3623048 BCB04_000046 COc1ccc2[nH]c3c(CCN4C(=O)CC[C@@]43C)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C03 compound treatment 2.361 2.1827 1.1571 1.754 1.5276 0.9624 2.617 2.4062 1.206 1.92 0.9955 3623049 BCB04_000047 COc1cc2CCN(CC=C)CCCc3c(noc3-c2cc1OC)c4ccc(OCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C04 compound treatment 1.293 1.1147 0.8505 3.0 2.7736 1.2256 1.886 1.6752 1.0406 1.7994 0.9893 3623050 BCB04_000048 C[C@@]12C=CC(=O)N2CCc3c1[nH]c4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C05 compound treatment 1.064 0.88572 0.7474 1.033 0.80663 0.6791 2.281 2.0702 1.1383 1.4808 0.9731 3556313 BCB04_000049 COc1cc2CCN3CC[C@H]4C(=NO[C@]43c2cc1OC)c5ccc(OCCO)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C06 compound treatment 2.111 1.9327 1.1027 0.389 0.16263 0.1391 2.225 2.0142 1.1258 1.3669 0.8641 3623052 BCB04_000050 C[C@@]12CCCC(=O)N2CCc3c1[nH]c4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C07 compound treatment 2.237 2.0587 1.131 4.127 3.9006 1.3617 3.467 3.2562 1.3357 2.2104 0.9967 3556309 BCB04_000051 COc1cc2CCN3CCC[C@H]4C(=NO[C@]43c2cc1OC)c5ccc(OCCO)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C08 compound treatment 1.552 1.3737 0.9463 2.271 2.0446 1.0937 1.33 1.1192 0.8525 1.67 0.9947 3623054 BCB04_000052 CCCC[C@@]12CCCC(=O)N2CCc3c1[nH]c4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C09 compound treatment 2.441 2.2627 1.173 3.151 2.9246 1.2476 2.79 2.5792 1.2366 2.1115 0.9996 3623056 BCB04_000053 [N-]=[N+]=NCC(=O)N1CCC2(CC1)N(CNC2=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C10 compound treatment 0.278 0.099718 0.0867 1.636 1.4096 0.9259 0.672 0.46119 0.4066 0.8194 0.8073 3623057 BCB04_000054 CCCCCCC1=C[C@@H]2[C@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C11 mock treatment 0.131 -0.047282 -0.0411 0.345 0.11863 0.1015 0.281 0.070193 0.0619 0.0706 0.5611 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C12 mock treatment -1.943 -2.1213 -1.8449 -1.598 -1.8244 -1.5602 -1.865 -2.0758 -1.8302 -3.0226 -0.9972 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C13 compound treatment 0.248 0.069718 0.0606 -0.1 -0.32637 -0.2791 -0.384 -0.59481 -0.5244 -0.4289 -0.7183 3623059 BCB04_000055 CN1CCN(CC1)C(=O)CN=[N+]=[N-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C14 compound treatment 1.224 1.0457 0.8215 1.422 1.1956 0.8514 2.063 1.8522 1.0872 1.5935 0.9918 3623060 BCB04_000056 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C15 mock treatment 1.057 0.87872 0.7439 1.357 1.1306 0.8263 1.048 0.83719 0.7215 1.3231 0.9983 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C16 mock treatment 0.822 0.64372 0.5598 1.025 0.79863 0.6749 0.861 0.65019 0.5733 1.0439 0.9964 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C17 compound treatment 1.689 1.5107 0.9901 1.297 1.0706 0.8019 1.418 1.2072 0.8876 1.5471 0.9963 3623061 BCB04_000057 [N-]=[N+]=NCC(=O)N1CCN(CC1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C18 compound treatment 0.991 0.81272 0.7068 1.217 0.99063 0.7676 1.614 1.4032 0.9578 1.4042 0.9914 3623062 BCB04_000058 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N([C@@H](C)c3ccccc3)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C19 compound treatment 1.673 1.4947 0.9852 1.528 1.3016 0.8897 1.628 1.4172 0.9624 1.6382 0.9991 3623064 BCB04_000059 [N-]=[N+]=NCC(=O)N1CCOCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C20 compound treatment 0.023 -0.15528 -0.1351 0.744 0.51763 0.4427 0.352 0.14119 0.1245 0.2495 0.5205 3623065 BCB04_000060 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N([C@@H](C)c3ccccc3)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C21 compound treatment 1.282 1.1037 0.846 1.88 1.6536 0.9983 0.765 0.55419 0.4886 1.3469 0.9643 3623066 BCB04_000061 COc1ccc(NC(=O)CN=[N+]=[N-])cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C22 compound treatment -0.117 -0.29528 -0.2568 0.964 0.73763 0.6308 0.939 0.72819 0.642 0.5866 0.6267 3623067 BCB04_000062 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C23 compound treatment 0.233 0.054718 0.0476 0.891 0.66463 0.5684 1.084 0.87319 0.7401 0.7829 0.8379 3623069 BCB04_000063 COc1ccc(OC)c(NC(=O)CN=[N+]=[N-])c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 C24 compound treatment -0.343 -0.52128 -0.4534 0.006 -0.22037 -0.1885 -0.021 -0.23181 -0.2044 -0.4886 -0.9187 3623070 BCB04_000064 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D01 compound treatment 1.417 1.2387 0.8988 3.365 3.1386 1.2765 3.465 3.2542 1.3354 2.0269 0.9866 3623071 BCB04_000065 CN1C(=O)N[C@H]2[C@@H](COC(=O)c3ccc(cc3)[N+](=O)[O-])[C@]1(C)Oc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D02 compound treatment 5.885 5.7067 1.5313 6.282 6.0556 1.515 5.046 4.8352 1.4881 2.6179 0.9999 3623073 BCB04_000066 CC(C)(C)OC(=O)N[C@H]1CN(CC2=C(COC(=O)c3ccccc3)C[C@]4(Cl)C(Cl)(Cl)[C@]4(Cl)[C@@H]12)S(=O)(=O)c5ccc(Br)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D03 compound treatment 5.38 5.2017 1.5005 5.534 5.3076 1.4719 4.164 3.9532 1.4131 2.532 0.9997 3623074 BCB04_000067 CN1C(=O)N([C@H]2[C@@H](COC(=O)c3ccc(cc3)[N+](=O)[O-])[C@]1(C)Oc4ccccc24)C(=O)CC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D04 compound treatment 0.337 0.15872 0.138 -0.874 -1.1004 -0.9411 0.255 0.044193 0.039 -0.4411 -0.4634 3623076 BCB04_000068 COc1ccc(CN([C@@H](CO)[C@H]2CO2)S(=O)(=O)c3ccc(Br)cc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D05 compound treatment 0.719 0.54072 0.4703 -0.185 -0.41137 -0.3518 1.328 1.1172 0.8517 0.5601 0.5414 3623078 BCB04_000069 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO)N=C5SCC(=O)N45)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D06 compound treatment 1.211 1.0327 0.8159 1.283 1.0566 0.7961 1.646 1.4352 0.9683 1.4897 0.996 3623080 BCB04_000070 COc1ccc(CN([C@H](CN(CCCO[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c2ccc(Br)cc2)[C@H]3CO3)S(=O)(=O)c4ccc(Br)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D07 compound treatment 3.479 3.3007 1.3322 4.744 4.5176 1.4159 4.058 3.8472 1.4026 2.3963 0.9996 3623082 BCB04_000071 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2COC(=O)c5ccccc5)N=C6SCC(=O)N46)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D08 compound treatment 2.639 2.4607 1.2096 1.722 1.4956 0.9528 2.296 2.0852 1.1416 1.9076 0.9952 3623084 BCB04_000072 COc1ccc(CN([C@H](CN(CCCO[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c2ccc(Br)cc2)[C@@H](O)CO)S(=O)(=O)c3ccc(Br)cc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D09 compound treatment 2.971 2.7927 1.2636 2.379 2.1526 1.1164 0.872 0.66119 0.583 1.7107 0.9589 3623086 BCB04_000073 OC[C@@]1(Oc2ccccc2[C@@H]3[C@H]1COC(=O)c4ccccc4)N=C5SCC(=O)N35 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D10 compound treatment 0.73 0.55172 0.4798 1.703 1.4766 0.947 1.07 0.85919 0.7329 1.2469 0.9666 3623088 BCB04_000074 [O-][N+](=O)c1ccc(cc1)C2Sc3ccccc3C=C2C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D11 mock treatment 0.971 0.79272 0.6894 1.252 1.0256 0.7829 1.141 0.93019 0.7683 1.2936 0.9985 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D12 mock treatment 1.02 0.84172 0.7251 0.67 0.44363 0.3794 1.0 0.78919 0.6958 1.0394 0.9676 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D13 compound treatment 2.639 2.4607 1.2096 2.862 2.6356 1.204 3.207 2.9962 1.301 2.1447 0.9994 3623089 BCB04_000075 CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]2N(C(=O)c3ccccc3)C(=S)N[C@@]1(C)Oc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D14 compound treatment 2.758 2.5797 1.2299 2.091 1.8646 1.0525 1.121 0.91019 0.7585 1.7557 0.9821 3623091 BCB04_000076 [O-][N+](=O)c1ccc(cc1)C2Oc3ccccc3C=C2C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D15 mock treatment 1.71 1.5317 0.9965 1.603 1.3766 0.9151 0.89 0.67919 0.5988 1.4494 0.9796 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D16 mock treatment -0.25 -0.42828 -0.3725 -0.632 -0.85837 -0.7341 -0.305 -0.51581 -0.4548 -0.9014 -0.9585 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D17 compound treatment -0.752 -0.93028 -0.8091 1.252 1.0256 0.7829 3.45 3.2392 1.3335 0.7548 0.4325 3623092 BCB04_000077 CCOC(=O)OC[C@@H]1[C@@H]2NC(=O)N(C)[C@@]1(COCc3ccc(OC)cc3)Oc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D18 compound treatment 1.465 1.2867 0.9162 1.578 1.3516 0.9068 2.254 2.0432 1.1323 1.7063 0.9945 3623094 BCB04_000078 O=CC1=Cc2ccccc2OC1c3ccc(C#N)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D19 compound treatment 3.45 3.2717 1.3286 3.593 3.3666 1.3046 3.336 3.1252 1.3187 2.2817 1.0 3623095 BCB04_000079 COc1ccc(COC[C@]2(Oc3ccccc3[C@H]4NC(=O)N2C)[C@@H]4COC(=O)c5ccc(cc5)[N+](=O)[O-])cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D20 compound treatment 0.925 0.74672 0.6494 0.273 0.04663 0.0399 0.684 0.47319 0.4172 0.6388 0.8265 3623097 BCB04_000080 CCOC(=O)C1Nc2cc(OC)c(OC)cc2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D21 compound treatment 2.056 1.8777 1.0896 1.81 1.5836 0.9787 1.147 0.93619 0.7712 1.6394 0.9904 3623098 BCB04_000081 CCOC(=O)OC[C@@H]1[C@@H]2NC(=O)N(C)[C@@]1(CO)Oc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D22 compound treatment -1.377 -1.5553 -1.3526 2.09 1.8636 1.0523 0.4 0.18919 0.1668 -0.0771 -0.0448 3623100 BCB04_000082 CCOC(=O)C1Oc2ccccc2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D23 compound treatment 2.57 2.3917 1.1973 2.302 2.0756 1.1003 2.891 2.6802 1.2534 2.0501 0.9986 3623101 BCB04_000083 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2COC(=O)c5ccc(cc5)[N+](=O)[O-])N(C)C(=O)N4C(=O)CC(=O)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 D24 compound treatment 1.18 1.0017 0.8021 0.225 -0.00137 -0.0012 2.065 1.8542 1.0877 1.0904 0.8068 3623103 BCB04_000084 CCOC(=O)C1Oc2ccccc2C=C1/C=N/Nc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E01 mock treatment 0.111 -0.067282 -0.0585 -0.137 -0.36337 -0.3108 1.254 1.0432 0.8202 0.2604 0.2962 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E02 mock treatment 0.677 0.49872 0.4337 0.338 0.11163 0.0955 0.505 0.29419 0.2594 0.4553 0.8852 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E03 compound treatment 3.465 3.2867 1.3305 1.716 1.4896 0.951 1.231 1.0202 0.8101 1.7849 0.978 3623105 BCB04_000085 [N-]=[N+]=NCC(=O)Nc1nccs1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E04 compound treatment 1.603 1.4247 0.9631 1.701 1.4746 0.9464 2.495 2.2842 1.1828 1.7853 0.9946 3623106 BCB04_000086 CCCCCCC1=C[C@H](C(O)CCCCC)n2n(C1)c(=O)n(c3ccccc3)c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E05 compound treatment 0.566 0.38772 0.3372 0.581 0.35463 0.3033 0.488 0.27719 0.2444 0.5109 0.9917 3623108 BCB04_000087 [N-]=[N+]=NCC(=O)Nc1ccon1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E06 compound treatment 0.558 0.37972 0.3302 0.864 0.63763 0.5453 1.113 0.90219 0.7546 0.9412 0.9527 3623109 BCB04_000088 CCCCCC(O)C1=C[C@@H](C(C)C)n2n(C1)c(=O)n(C)c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E07 compound treatment 1.166 0.98772 0.7958 0.492 0.26563 0.2272 0.536 0.32519 0.2867 0.7562 0.8633 3623111 BCB04_000089 [N-]=[N+]=NC[C@H](Cc1ccccc1)NC(=O)Nc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E08 compound treatment 0.92 0.74172 0.6451 1.475 1.2486 0.8709 1.345 1.1342 0.8587 1.371 0.9915 3623113 BCB04_000090 CCCCCCC1=CCn2n([C@H]1C(O)CCCCC)c(=O)n(C)c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E09 mock treatment -1.14 -1.3183 -1.1465 -0.882 -1.1084 -0.9479 -1.053 -1.2638 -1.1143 -1.8525 -0.9967 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E10 mock treatment 1.104 0.92572 0.7669 1.19 0.96363 0.7555 0.959 0.74819 0.6597 1.2598 0.9978 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E11 compound treatment 0.776 0.59772 0.5198 1.506 1.2796 0.882 0.955 0.74419 0.6561 1.1882 0.9771 3623115 BCB04_000091 [N-]=[N+]=NC[C@@H](Cc1ccccc1)NC(=O)Nc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E12 compound treatment -0.101 -0.27928 -0.2429 0.418 0.19163 0.1639 0.055 -0.15581 -0.1374 -0.1249 -0.386 3623116 BCB04_000092 CCCCCCC1=C[C@H](C(O)CCCCC)n2n(C1)c(=O)n(C)c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E13 compound treatment -0.249 -0.42728 -0.3716 -0.452 -0.67837 -0.5802 -0.307 -0.51781 -0.4565 -0.8131 -0.9838 3189423 BCB04_000093 [N-]=[N+]=NC[C@H](Cc1ccccc1)NC(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E14 compound treatment 2.649 2.4707 1.2114 2.6 2.3736 1.1592 2.504 2.2932 1.1845 2.0525 0.9998 3623067 BCB04_000094 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E15 compound treatment 2.5 2.3217 1.1843 2.029 1.8026 1.0373 0.539 0.32819 0.2894 1.4497 0.9057 3623118 BCB04_000095 CC(C)(C)OC(=O)N/C(=N/C(=O)OC(C)(C)C)/NCCN=[N+]=[N-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E16 compound treatment 0.671 0.49272 0.4285 0.049 -0.17737 -0.1517 0.98 0.76919 0.6782 0.5514 0.6753 3623070 BCB04_000096 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E17 mock treatment 0.206 0.027718 0.0241 0.442 0.21563 0.1844 -0.145 -0.35581 -0.3137 -0.0607 -0.1665 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E18 mock treatment -0.036 -0.21428 -0.1864 0.325 0.09863 0.0844 0.257 0.046193 0.0407 -0.0354 -0.1696 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E19 compound treatment 2.304 2.1257 1.1453 0.595 0.36863 0.3153 0.181 -0.029807 -0.0263 0.8281 0.6969 3623120 BCB04_000097 CC(C)(C)OC(=O)N/C(=N/C(=O)OC(C)(C)C)/NCCCN=[N+]=[N-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E20 compound treatment 0.933 0.75472 0.6564 1.101 0.87463 0.7135 0.883 0.67219 0.5927 1.1331 0.9972 3623122 BCB04_000098 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cc(F)cc(Br)c3F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E21 compound treatment 0.774 0.59572 0.5181 1.438 1.2116 0.8573 1.0 0.78919 0.6958 1.1958 0.9805 3623124 BCB04_000099 [N-]=[N+]=NCCCNC(=O)Nc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E22 compound treatment 1.76 1.5817 1.0113 1.798 1.5716 0.9753 1.477 1.2662 0.9098 1.6722 0.9991 3623125 BCB04_000100 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cc(nn3C)c4sc5ccc(Cl)cc5c4C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E23 compound treatment 2.09 1.9117 1.0977 1.26 1.0336 0.7863 2.065 1.8542 1.0877 1.7157 0.9895 3623127 BCB04_000101 [N-]=[N+]=NCCNC(=O)Nc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 E24 compound treatment 2.03 1.8517 1.0833 2.206 1.9796 1.0793 2.387 2.1762 1.161 1.9188 0.9994 3623128 BCB04_000102 CCCCCCC1=C[C@@H]2[C@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccccc3[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F01 mock treatment 1.987 1.8087 1.0726 1.947 1.7206 1.0163 2.146 1.9352 1.1074 1.8454 0.9994 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F02 mock treatment 0.24 0.061718 0.0537 0.735 0.50863 0.435 0.788 0.57719 0.5089 0.5759 0.8575 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F03 compound treatment 0.805 0.62672 0.5451 0.807 0.58063 0.4966 1.878 1.6672 1.0384 1.2009 0.943 3623130 BCB04_000103 OC[C@@H]1[C@@H]2N3C(=O)CSC3=N[C@@]1(CO)Oc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F04 compound treatment 1.557 1.3787 0.948 1.357 1.1306 0.8263 1.806 1.5952 1.0178 1.612 0.9964 3623132 BCB04_000104 CCOC(=O)C1Oc2ccc(OC)cc2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F05 compound treatment 2.349 2.1707 1.1546 3.37 3.1436 1.2772 2.5 2.2892 1.1838 2.0874 0.9991 3623133 BCB04_000105 OC[C@@H]1[C@@H]2N3Cc4ccccc4CSC3=N[C@@]1(CO)Oc5ccccc25 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F06 compound treatment 1.089 0.91072 0.7597 0.877 0.65063 0.5564 0.033 -0.17781 -0.1568 0.6693 0.7012 3623135 BCB04_000106 O=CC1=Cc2ccccc2NC1c3ccc(C#N)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F07 compound treatment 2.46 2.2817 1.1767 4.023 3.7966 1.3515 2.379 2.1682 1.1593 2.1289 0.9975 3623136 BCB04_000107 OC[C@@H]1[C@@H]2N3CCCSC3=N[C@@]1(CO)Oc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F08 compound treatment 0.228 0.049718 0.0432 0.244 0.01763 0.0151 0.442 0.23119 0.2038 0.1514 0.7245 3623138 BCB04_000108 [O-][N+](=O)c1ccc(cc1)C2Sc3ccccc3C=C2/C=N/Nc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F09 mock treatment 0.576 0.39772 0.3459 0.513 0.28663 0.2451 1.328 1.1172 0.8517 0.833 0.8755 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F10 mock treatment 1.167 0.98872 0.7963 1.078 0.85163 0.7021 1.641 1.4302 0.9667 1.4232 0.9912 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F11 compound treatment 2.471 2.2927 1.1788 3.63 3.4036 1.309 3.37 3.1592 1.3232 2.2002 0.9987 3623140 BCB04_000109 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO)N=C5Sc6ccc(cc6C(=O)N45)[N+](=O)[O-])cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F12 compound treatment 1.247 1.0687 0.8314 1.636 1.4096 0.9259 1.389 1.1782 0.8763 1.5205 0.999 3623142 BCB04_000110 COc1cc2NC(C(=Cc2cc1OC)C=O)c3ccc(C#N)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F13 compound treatment 0.99 0.81172 0.706 1.4 1.1736 0.843 1.182 0.97119 0.7877 1.3491 0.9974 3623143 BCB04_000111 CC(C)(C)OC(=O)NC(CN(CC#CCOC(=O)c1ccccc1)S(=O)(=O)c2ccc(Br)cc2)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F14 compound treatment 1.626 1.4477 0.9705 1.638 1.4116 0.9265 2.339 2.1282 1.1509 1.7597 0.9955 3623144 BCB04_000112 CCOC(=O)C1Oc2ccc3ccccc3c2C=C1/C=N/Nc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F15 compound treatment 2.022 1.8437 1.0813 2.141 1.9146 1.0644 4.25 4.0392 1.4214 2.0595 0.9906 3623146 BCB04_000113 CC(C)(C)OC(=O)NCC#CCN(C(COC(=O)c1ccccc1)C=C)S(=O)(=O)c2ccc(Br)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F16 compound treatment 1.6 1.4217 0.9622 2.38 2.1536 1.1166 1.846 1.6352 1.0293 1.7945 0.9981 3623147 BCB04_000114 O=CC1=Cc2ccccc2SC1c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F17 mock treatment 0.871 0.69272 0.6025 0.673 0.44663 0.382 0.301 0.090193 0.0795 0.6143 0.8558 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F18 mock treatment -0.14 -0.31828 -0.2768 0.59 0.36363 0.311 0.028 -0.18281 -0.1612 -0.0733 -0.1642 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F19 compound treatment 1.581 1.4027 0.956 2.085 1.8586 1.0511 2.066 1.8552 1.088 1.7869 0.9986 3623148 BCB04_000115 CC(C)(C)OC(=O)NCC#CCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F20 compound treatment 2.032 1.8537 1.0838 2.462 2.2356 1.1331 1.466 1.2552 0.9057 1.8028 0.9956 3623149 BCB04_000116 CCCCC1Nc2ccccc2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F21 compound treatment 0.754 0.57572 0.5007 1.654 1.4276 0.9316 1.424 1.2132 0.8899 1.3407 0.97 3623150 BCB04_000117 CC(C)(C)OC(=O)N(CC#CCO)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F22 compound treatment 3.272 3.0937 1.306 4.342 4.1156 1.3818 3.183 2.9722 1.2976 2.301 0.9996 3623151 BCB04_000118 O=CC1=Cc2ccccc2OC1c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F23 compound treatment 1.895 1.7167 1.0488 3.319 3.0926 1.2705 1.205 0.99419 0.7983 1.8 0.9832 3623152 BCB04_000119 Brc1ccc(cc1)S(=O)(=O)NCC#CCOC(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 F24 compound treatment 1.66 1.4817 0.9812 2.378 2.1516 1.1162 2.012 1.8012 1.0743 1.8312 0.9986 3623153 BCB04_000120 CCCCC1Sc2ccccc2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G01 compound treatment 2.692 2.5137 1.2188 0.746 0.51963 0.4444 1.877 1.6662 1.0381 1.5596 0.9387 3623154 BCB04_000121 Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN=[N+]=[N-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G02 compound treatment 0.887 0.70872 0.6164 1.503 1.2766 0.8809 1.082 0.87119 0.7391 1.2912 0.9896 3623156 BCB04_000122 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccccc3[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G03 mock treatment 0.618 0.43972 0.3824 0.755 0.52863 0.4521 0.543 0.33219 0.2929 0.6509 0.9853 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G04 mock treatment 0.577 0.39872 0.3468 0.705 0.47863 0.4093 0.939 0.72819 0.642 0.8072 0.9648 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G05 compound treatment 1.023 0.84472 0.7266 1.919 1.6926 1.0089 1.58 1.3692 0.9463 1.5484 0.991 3623157 BCB04_000123 Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN=[N+]=[N-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G06 compound treatment 1.716 1.5377 0.9983 0.775 0.54863 0.4692 2.056 1.8452 1.0855 1.4739 0.9524 3623159 BCB04_000124 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3cc(F)ccc3C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G07 compound treatment 2.09 1.9117 1.0977 1.486 1.2596 0.8749 1.839 1.6282 1.0273 1.732 0.9957 3623161 BCB04_000125 CC(C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCN=[N+]=[N-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G08 compound treatment 1.257 1.0787 0.8356 0.904 0.67763 0.5795 0.975 0.76419 0.6738 1.206 0.9887 3623163 BCB04_000126 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3cc(F)ccc3C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G09 compound treatment 0.95 0.77172 0.6712 1.742 1.5156 0.9588 0.765 0.55419 0.4886 1.2232 0.9644 3623164 BCB04_000127 Cc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2CN=[N+]=[N-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G10 compound treatment 0.337 0.15872 0.138 1.467 1.2406 0.868 0.75 0.53919 0.4754 0.8553 0.856 3623166 BCB04_000128 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3cc(Cl)ccc3OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G11 compound treatment -0.268 -0.44628 -0.3881 0.054 -0.17237 -0.1474 0.084 -0.12681 -0.1118 -0.3738 -0.8692 3623168 BCB04_000129 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN=[N+]=[N-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G12 compound treatment 0.153 -0.025282 -0.022 0.042 -0.18437 -0.1577 0.623 0.41219 0.3634 0.1061 0.2674 3623116 BCB04_000130 CCCCCCC1=C[C@H](C(O)CCCCC)n2n(C1)c(=O)n(C)c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G13 compound treatment 1.836 1.6577 1.0328 0.841 0.61463 0.5256 0.952 0.74119 0.6535 1.2771 0.9599 3623170 BCB04_000131 COC(=O)[C@@H](NC(=O)CN=[N+]=[N-])c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G14 compound treatment 2.03 1.8517 1.0833 1.537 1.3106 0.8928 2.034 1.8232 1.0799 1.7644 0.9962 3623172 BCB04_000132 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(Cc3ccccc3)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G15 compound treatment 2.483 2.3047 1.1811 2.396 2.1696 1.1199 3.488 3.2772 1.3383 2.1012 0.9971 3623174 BCB04_000133 CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN=[N+]=[N-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G16 compound treatment 0.367 0.18872 0.1641 1.054 0.82763 0.6899 1.172 0.96119 0.783 0.9452 0.8947 3623176 BCB04_000134 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(Cl)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G17 compound treatment 0.0 -0.17828 -0.1551 -0.316 -0.54237 -0.4638 -0.567 -0.77781 -0.6858 -0.7533 -0.8943 3623178 BCB04_000135 COC(=O)[C@H](O)[C@H](N=[N+]=[N-])c1ccc(OC)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G18 compound treatment 1.277 1.0987 0.8439 1.686 1.4596 0.9417 0.562 0.35119 0.3096 1.2097 0.9292 3623180 BCB04_000136 CCCCCCC1=C[C@H](C(O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccc(F)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G19 mock treatment 0.174 -0.0042825 -0.0037 -1.343 -1.5694 -1.3422 0.404 0.19319 0.1703 -0.6787 -0.5017 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G20 mock treatment 0.381 0.20272 0.1763 0.283 0.05663 0.0484 0.612 0.40119 0.3537 0.334 0.8387 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G21 compound treatment 3.413 3.2347 1.3241 5.329 5.1026 1.4585 3.416 3.2052 1.3292 2.3739 0.999 3623182 BCB04_000137 COC(=O)c1cn(CC(=O)Nc2nc3ccccc3s2)nn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G22 compound treatment 2.316 2.1377 1.1478 2.803 2.5766 1.1944 2.593 2.3822 1.2016 2.046 0.9998 3623183 BCB04_000138 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cccc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G23 compound treatment 0.088 -0.090282 -0.0785 0.191 -0.03537 -0.0302 -0.146 -0.35681 -0.3146 -0.2444 -0.7506 3623185 BCB04_000139 O=C1COC[C@H](N1CC#C)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 G24 compound treatment 0.667 0.48872 0.425 0.133 -0.09337 -0.0799 0.148 -0.062807 -0.0554 0.1673 0.3838 3623187 BCB04_000140 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cccc(Cl)c3Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H01 compound treatment 0.727 0.54872 0.4772 2.0 1.7736 1.03 4.442 4.2312 1.439 1.701 0.9281 3623189 BCB04_000141 CC(C)(C)OC(=O)N(CC#CCOC(=O)c1ccccc1)S(=O)(=O)c2ccccc2[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H02 compound treatment 0.751 0.57272 0.4981 0.047 -0.17937 -0.1534 0.131 -0.079807 -0.0704 0.1584 0.3012 3623190 BCB04_000142 CCOC(=O)C1Oc2cccc(C)c2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H03 mock treatment 1.966 1.7877 1.0673 2.232 2.0056 1.0851 0.855 0.64419 0.568 1.5706 0.9668 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H04 mock treatment -0.441 -0.61928 -0.5386 -0.611 -0.83737 -0.7161 -0.37 -0.58081 -0.5121 -1.0201 -0.9884 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H05 compound treatment 1.637 1.4587 0.974 -0.105 -0.33137 -0.2834 3.047 2.8362 1.2777 1.1364 0.6966 3623191 BCB04_000143 Brc1ccc(cc1)S(=O)(=O)NC(COC(=O)c2ccccc2)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H06 compound treatment 2.508 2.3297 1.1858 2.67 2.4436 1.1717 4.217 4.0062 1.4182 2.1799 0.996 3623192 BCB04_000144 CCOC(=O)C1Nc2cc3OCOc3cc2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H07 compound treatment 1.5 1.3217 0.9286 1.49 1.2636 0.8763 1.667 1.4562 0.9751 1.605 0.9991 3623193 BCB04_000145 CC(C)(C)OC(=O)N(CC#CCOC(=O)c1ccccc1)S(=O)(=O)c2ccc(Br)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H08 compound treatment 1.663 1.4847 0.9821 3.734 3.5076 1.3208 1.65 1.4392 0.9696 1.8894 0.9891 3623194 BCB04_000146 CCCC1Oc2ccccc2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H09 compound treatment 1.427 1.2487 0.9024 1.319 1.0926 0.811 0.901 0.69019 0.6085 1.3406 0.9876 3623195 BCB04_000147 CC(C)(C)OC(=O)NS(=O)(=O)c1ccc(Br)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H10 compound treatment 3.92 3.7417 1.3814 3.133 2.9066 1.2451 3.339 3.1282 1.3191 2.2779 0.9991 3623196 BCB04_000148 CCCC1Sc2ccccc2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H11 compound treatment 0.674 0.49572 0.4311 0.625 0.39863 0.3409 1.017 0.80619 0.7051 0.8528 0.9539 3623197 BCB04_000149 CC(C)(C)OC(=O)NC(CN(CC#CCOC(=O)c1ccccc1)S(=O)(=O)c2ccccc2[N+](=O)[O-])C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H12 compound treatment 4.068 3.8897 1.3962 2.99 2.7636 1.224 4.261 4.0502 1.4224 2.334 0.9979 3623198 BCB04_000150 CCCCC1Oc2ccccc2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H13 compound treatment 0.666 0.48772 0.4242 3.181 2.9546 1.2518 4.823 4.6122 1.471 1.8169 0.9188 3623199 BCB04_000151 CC(C)(C)OC(=O)NCC#CCN(CC#CCOC(=O)c1ccccc1)S(=O)(=O)c2ccc(Br)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H14 compound treatment 3.807 3.6287 1.3695 3.273 3.0466 1.2644 2.358 2.1472 1.1549 2.1875 0.9976 3623200 BCB04_000152 CCOC(=O)C1Oc2cc(OC)ccc2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H15 compound treatment 5.013 4.8347 1.4754 5.548 5.3216 1.4728 4.469 4.2582 1.4414 2.5343 0.9999 3623201 BCB04_000153 CC(C)(C)OC(=O)N(CC#CCN(C(COC(=O)c1ccccc1)C=C)S(=O)(=O)c2ccc(Br)cc2)S(=O)(=O)c3ccccc3[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H16 compound treatment -0.296 -0.47428 -0.4125 -0.636 -0.86237 -0.7375 -0.286 -0.49681 -0.438 -0.9169 -0.9633 3623202 BCB04_000154 CCOC(=O)C1Oc2c(OC)cccc2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H17 compound treatment 2.51 2.3317 1.1862 3.086 2.8596 1.2383 3.601 3.3902 1.3522 2.1804 0.9985 3623203 BCB04_000155 CC(C)(C)OC(=O)NC1CN(CC(=C1)C(=C)COC(=O)c2ccccc2)S(=O)(=O)c3ccc(Br)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H18 compound treatment 1.413 1.2347 0.8973 1.565 1.3386 0.9024 1.162 0.95119 0.7783 1.4884 0.9978 3623204 BCB04_000156 CCOC(=O)C1Sc2ccccc2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H19 mock treatment -0.424 -0.60228 -0.5238 -0.157 -0.38337 -0.3279 -0.066 -0.27681 -0.2441 -0.6326 -0.9522 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H20 mock treatment 0.159 -0.019282 -0.0168 0.0 -0.22637 -0.1936 0.186 -0.024807 -0.0219 -0.1341 -0.6857 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H21 compound treatment 1.541 1.3627 0.9426 0.991 0.76463 0.6539 1.413 1.2022 0.8857 1.4331 0.9888 3623205 BCB04_000157 CC(C)(C)OC(=O)NCC#CCN(CC#CCN([C@H](COC(=O)c1ccccc1)C=C)S(=O)(=O)c2ccc(Br)cc2)S(=O)(=O)c3ccccc3[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H22 compound treatment 3.628 3.4497 1.3497 3.786 3.5596 1.3266 3.368 3.1572 1.3229 2.309 1.0 3623207 BCB04_000158 O=CC1=Cc2ccccc2OC1c3ccc4ccccc4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H23 compound treatment 2.365 2.1867 1.1579 2.289 2.0626 1.0976 1.946 1.7352 1.057 1.9124 0.9993 3623208 BCB04_000159 CC(C)(C)OC(=O)N(CC#CCN(CC#CCOC(=O)c1ccccc1)S(=O)(=O)c2ccc(Br)cc2)S(=O)(=O)c3ccccc3[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 H24 compound treatment 3.453 3.2747 1.329 1.655 1.4286 0.932 3.307 3.0962 1.3148 2.0645 0.9883 3623209 BCB04_000160 [O-][N+](=O)c1ccc(cc1)C2Oc3ccccc3C=C2/C=N/Nc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I01 compound treatment 1.429 1.2507 0.9032 1.485 1.2586 0.8745 1.504 1.2932 0.9196 1.5573 0.9998 3623211 BCB04_000161 O=C(Cn1cc(CN2[C@@H](COCC2=O)c3ccccc3)nn1)N4CCC5(CC4)N(CNC5=O)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I02 compound treatment 2.364 2.1857 1.1577 3.62 3.3936 1.3078 3.515 3.3042 1.3417 2.1981 0.998 3623213 BCB04_000162 CCCCCCC1=C[C@@H]2[C@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cccc(Cl)c3Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I03 compound treatment 3.985 3.8067 1.388 3.698 3.4716 1.3168 1.457 1.2462 0.9024 2.0826 0.9845 3623214 BCB04_000163 CN1CCN(CC1)C(=O)Cn2cc(CN3[C@@H](COCC3=O)c4ccccc4)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I04 compound treatment 0.931 0.75272 0.6546 0.959 0.73263 0.6266 1.217 1.0062 0.8038 1.2038 0.9938 3623216 BCB04_000164 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(Br)c(Cl)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I05 mock treatment 0.267 0.088718 0.0772 0.734 0.50763 0.4341 0.431 0.22019 0.1941 0.4073 0.8454 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I06 mock treatment 0.099 -0.079282 -0.069 0.268 0.04163 0.0356 0.389 0.17819 0.1571 0.0715 0.4078 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I07 compound treatment 5.173 4.9947 1.4867 4.466 4.2396 1.3928 0.865 0.65419 0.5768 1.9955 0.9425 3623218 BCB04_000165 O=C(Cn1cc(CN2[C@@H](COCC2=O)c3ccccc3)nn1)N4CCN(CC4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I08 compound treatment 1.127 0.94872 0.7778 1.188 0.96163 0.7546 0.962 0.75119 0.6623 1.2671 0.9977 3623220 BCB04_000166 CCCCCCC1=C[C@@H]2[C@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(Br)c(Cl)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I09 compound treatment 0.253 0.074718 0.065 0.656 0.42963 0.3674 0.43 0.21919 0.1933 0.3612 0.8596 3623221 BCB04_000167 O=C(Cn1cc(CN2[C@@H](COCC2=O)c3ccccc3)nn1)N4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I10 compound treatment 1.66 1.4817 0.9812 1.717 1.4906 0.9513 1.615 1.4042 0.9581 1.6689 0.9999 3623223 BCB04_000168 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cccc(Cl)n3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I11 compound treatment 2.118 1.9397 1.1043 2.548 2.3216 1.1495 2.236 2.0252 1.1283 1.9527 0.9999 3623225 BCB04_000169 COc1ccc(NC(=O)Cn2cc(CN3[C@@H](COCC3=O)c4ccccc4)nn2)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I12 compound treatment 2.134 1.9557 1.108 2.16 1.9336 1.0688 1.991 1.7802 1.0689 1.8739 0.9999 3623227 BCB04_000170 CCCCCCC1=C[C@@H]2[C@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cccc(Cl)n3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I13 compound treatment 1.783 1.6047 1.0179 1.665 1.4386 0.9351 1.734 1.5232 0.9962 1.7027 0.9994 3623228 BCB04_000171 COc1ccc(OC)c(NC(=O)Cn2cc(CN3[C@@H](COCC3=O)c4ccccc4)nn2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I14 compound treatment 2.776 2.5977 1.2329 3.265 3.0386 1.2633 2.478 2.2672 1.1794 2.1222 0.9996 2108247 BCB04_000172 CCOC(=O)[C@@H]1[C@@H]2NC(=O)N[C@@]1(C)Oc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I15 compound treatment 2.086 1.9077 1.0968 2.246 2.0196 1.0882 1.752 1.5412 1.0017 1.8398 0.9992 3623230 BCB04_000173 O=C(Cn1cc(CN2[C@@H](COCC2=O)c3ccccc3)nn1)Nc4nccs4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I16 compound treatment 1.052 0.87372 0.7414 2.187 1.9606 1.075 2.452 2.2412 1.1742 1.7266 0.9832 3623232 BCB04_000174 CCOC(=O)[C@@H]1[C@@H]2NC(=O)N(CC=C)[C@@]1(C)Oc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I17 compound treatment 3.836 3.6577 1.3726 4.388 4.1616 1.386 3.689 3.4782 1.3626 2.3793 1.0 3623234 BCB04_000175 O=C(Cn1cc(CN2[C@@H](COCC2=O)c3ccccc3)nn1)Nc4ccon4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I18 compound treatment 1.662 1.4837 0.9818 2.31 2.0836 1.102 2.697 2.4862 1.2205 1.9078 0.9961 3623236 BCB04_000176 CCOC(=O)[C@@H]1[C@@H]2NC(=S)N[C@@]1(C)Oc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I19 compound treatment 6.663 6.4847 1.5718 6.765 6.5386 1.539 1.894 1.6832 1.0428 2.3981 0.9851 3623237 BCB04_000177 O=C(N[C@@H](Cc1ccccc1)Cn2cc(CN3[C@@H](COCC3=O)c4ccccc4)nn2)Nc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I20 compound treatment 1.355 1.1767 0.8752 1.69 1.4636 0.943 1.169 0.95819 0.7816 1.501 0.9971 3623239 BCB04_000178 CCOC(=O)[C@@H]1[C@@H]2NC(=S)N(CC=C)[C@@]1(C)Oc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I21 mock treatment -1.27 -1.4483 -1.2596 -0.962 -1.1884 -1.0163 -0.741 -0.95181 -0.8392 -1.7985 -0.9865 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I22 mock treatment 0.356 0.17772 0.1546 0.175 -0.05137 -0.0439 0.242 0.031193 0.0275 0.0798 0.4892 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I23 compound treatment 9.028 8.8497 1.661 6.615 6.3886 1.5318 7.539 7.3282 1.6247 2.7814 0.9994 3623241 BCB04_000179 O=C(N[C@H](Cc1ccccc1)Cn2cc(CN3[C@@H](COCC3=O)c4ccccc4)nn2)Nc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 I24 compound treatment 2.15 1.9717 1.1117 1.902 1.6756 1.0043 2.203 1.9922 1.1207 1.8687 0.9988 3623242 BCB04_000180 C[C@]1(Oc2ccccc2[C@H]3NC(=S)N1CC=C)[C@@H]3CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J01 compound treatment 0.836 0.65772 0.572 1.439 1.2126 0.8577 1.206 0.99519 0.7988 1.2866 0.9865 3623244 BCB04_000181 CC(C)(C)OC(=O)NCC#CCOC(=O)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J02 compound treatment 2.141 1.9627 1.1096 -2.105 -2.3314 -1.9938 2.25 2.0392 1.1314 0.1427 0.056 3623245 BCB04_000182 N#Cc1ccc(cc1)C2Oc3ccccc3C=C2/C=N/Nc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J03 compound treatment 0.756 0.57772 0.5024 0.487 0.26063 0.2229 0.884 0.67319 0.5935 0.7615 0.9413 3623247 BCB04_000183 CC(C)(C)OC(=O)NC(COC(=O)c1ccccc1)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J04 compound treatment 1.989 1.8107 1.0731 2.383 2.1566 1.1173 1.99 1.7792 1.0686 1.8816 0.9998 3623248 BCB04_000184 Clc1ccc(cc1)C2Nc3ccccc3C=C2C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J05 mock treatment 0.122 -0.056282 -0.0489 0.696 0.46963 0.4016 0.096 -0.11481 -0.1012 0.1452 0.3481 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J06 mock treatment 0.402 0.22372 0.1946 1.092 0.86563 0.709 0.049 -0.16181 -0.1427 0.4393 0.5866 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J07 compound treatment 3.073 2.8947 1.2786 2.926 2.6996 1.2142 0.559 0.34819 0.307 1.6164 0.9032 3623249 BCB04_000185 CC(C)(C)OC(=O)N[C@@H](CN(CC#CCN([C@H](COC(=O)c1ccccc1)C=C)S(=O)(=O)c2ccc(Br)cc2)S(=O)(=O)c3ccccc3[N+](=O)[O-])C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J08 compound treatment 1.056 0.87772 0.7434 2.073 1.8466 1.0482 2.098 1.8872 1.0959 1.667 0.9871 3623251 BCB04_000186 Clc1ccc(cc1)C2Nc3ccccc3C=C2/C=N/Nc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J09 compound treatment 1.864 1.6857 1.0405 1.374 1.1476 0.8329 2.415 2.2042 1.1667 1.7552 0.9909 3623253 BCB04_000187 CC(C)(C)OC(=O)NC(CN(CC#CCN(CC#CCOC(=O)c1ccccc1)S(=O)(=O)c2ccc(Br)cc2)S(=O)(=O)c3ccccc3[N+](=O)[O-])C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J10 compound treatment 2.659 2.4807 1.2131 3.454 3.2276 1.2878 3.481 3.2702 1.3375 2.2161 0.9992 3623254 BCB04_000188 CCOC(=O)C1Nc2cc(F)ccc2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J11 compound treatment 3.795 3.6167 1.3682 5.368 5.1416 1.4611 4.403 4.1922 1.4355 2.4623 0.9996 3623255 BCB04_000189 [O-][N+](=O)c1ccccc1S(=O)(=O)NCC#CCN(CC#CCOC(=O)c2ccccc2)S(=O)(=O)c3ccc(Br)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J12 compound treatment 1.873 1.6947 1.0429 2.0 1.7736 1.03 1.631 1.4202 0.9634 1.753 0.9994 3623256 BCB04_000190 O=CC1=Cc2ccccc2SC1c3ccc(C#N)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J13 compound treatment 0.512 0.33372 0.2902 0.707 0.48063 0.411 0.313 0.10219 0.0901 0.4569 0.8938 3623257 BCB04_000191 CC(C)(C)OC(=O)N[C@H](CN(CC#CCN([C@H](COC(=O)c1ccccc1)C=C)S(=O)(=O)c2ccc(Br)cc2)S(=O)(=O)c3ccccc3[N+](=O)[O-])C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J14 compound treatment 1.839 1.6607 1.0336 1.007 0.78063 0.6654 2.035 1.8242 1.0802 1.6046 0.9805 3623258 BCB04_000192 Brc1ccc(cc1)C2Oc3ccccc3C=C2C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J15 compound treatment 2.356 2.1777 1.1561 0.944 0.71763 0.6137 1.457 1.2462 0.9024 1.5428 0.9704 3623259 BCB04_000193 CC(C)(C)OC(=O)N[C@H](CN([C@H](COC(=O)c1ccccc1)C=C)S(=O)(=O)c2ccc(Br)cc2)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J16 compound treatment -0.007 -0.18528 -0.1611 0.082 -0.14437 -0.1235 0.018 -0.19281 -0.17 -0.2625 -0.9913 3623261 BCB04_000194 CCOC(=O)C1Oc2ccc(OC)cc2C=C1/C=N/Nc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J17 compound treatment 1.494 1.3157 0.9265 1.766 1.5396 0.966 1.393 1.1822 0.8779 1.5994 0.9992 3623263 BCB04_000195 CC(C)(C)OC(=O)N[C@@H]1CN([C@H](COC(=O)c2ccccc2)C=C1)S(=O)(=O)c3ccc(Br)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J18 compound treatment 1.471 1.2927 0.9184 2.08 1.8536 1.0499 0.218 0.007193 0.0063 1.14 0.8173 3623265 BCB04_000196 CCOC(=O)C1Nc2cc(Cl)ccc2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J19 compound treatment 2.011 1.8327 1.0786 3.04 2.8136 1.2315 2.236 2.0252 1.1283 1.9852 0.9985 3623266 BCB04_000197 CC(C)(C)OC(=O)N[C@H]1CN(CC(=C1)C2=C[C@@H](COC(=O)c3ccccc3)N(C2)S(=O)(=O)c4ccc(Br)cc4)S(=O)(=O)c5ccccc5[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J20 compound treatment -0.119 -0.29728 -0.2586 0.835 0.60863 0.5205 1.134 0.92319 0.7649 0.5929 0.6171 3623268 BCB04_000198 CCOC(=O)C1Oc2c(F)cccc2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J21 mock treatment 0.991 0.81272 0.7068 1.665 1.4386 0.9351 1.081 0.87019 0.7386 1.3744 0.992 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J22 mock treatment 1.244 1.0657 0.8301 1.395 1.1686 0.8411 0.03 -0.18081 -0.1594 0.8728 0.732 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J23 compound treatment 3.792 3.6137 1.3679 3.454 3.2276 1.2878 3.425 3.2142 1.3303 2.3014 0.9997 3623269 BCB04_000199 CC(C)(C)OC(=O)N[C@@H]1CN(CC(=C1)C2=C[C@@H](COC(=O)c3ccccc3)N(C2)S(=O)(=O)c4ccc(Br)cc4)S(=O)(=O)c5ccccc5[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 J24 compound treatment 0.693 0.51472 0.4477 0.896 0.66963 0.5727 1.583 1.3722 0.9473 1.136 0.9514 3623270 BCB04_000200 CCCC1Nc2ccccc2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K01 compound treatment 2.183 2.0047 1.1191 2.384 2.1576 1.1175 2.555 2.3442 1.1944 1.9809 0.9995 3623271 BCB04_000201 O=C(N[C@@H](Cc1ccccc1)Cn2cc(CN3[C@@H](COCC3=O)c4ccccc4)nn2)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K02 compound treatment 2.833 2.6547 1.2422 3.276 3.0496 1.2648 2.196 1.9852 1.1191 2.0935 0.9986 3623273 BCB04_000202 CCOC(=O)[C@@H]1[C@@H]2NC(=O)N[C@@]1(COCc3ccc(OC)cc3)Oc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K03 compound treatment 3.444 3.2657 1.3279 2.166 1.9396 1.0702 5.019 4.8082 1.4861 2.2425 0.9914 3623275 BCB04_000203 O=C(NCCCn1cc(CN2[C@@H](COCC2=O)c3ccccc3)nn1)Nc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K04 compound treatment 1.667 1.4887 0.9834 1.5 1.2736 0.8799 2.579 2.3682 1.1989 1.768 0.9916 3623277 BCB04_000204 CCOC(=O)[C@@H]1[C@@H]2NC(=S)N[C@@]1(COCc3ccc(OC)cc3)Oc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K05 compound treatment 0.882 0.70372 0.612 1.44 1.2136 0.8581 0.522 0.31119 0.2744 1.0072 0.9248 3623279 BCB04_000205 O=C(NCCn1cc(CN2[C@@H](COCC2=O)c3ccccc3)nn1)Nc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K06 compound treatment 1.596 1.4177 0.9609 2.638 2.4116 1.166 1.639 1.4282 0.9661 1.7857 0.9957 3623281 BCB04_000206 COc1ccc(COC[C@]2(Oc3ccccc3[C@H]4NC(=O)N2CC=C)[C@@H]4CO)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K07 mock treatment -0.514 -0.69228 -0.6021 0.193 -0.03337 -0.0285 0.32 0.10919 0.0963 -0.3085 -0.5054 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K08 mock treatment 0.202 0.023718 0.0206 0.319 0.09263 0.0792 0.28 0.069193 0.061 0.0929 0.9096 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K09 compound treatment 3.585 3.4067 1.3448 4.547 4.3206 1.3997 3.959 3.7482 1.3923 2.3884 0.9998 3623283 BCB04_000207 Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn3cc(CN4[C@@H](COCC4=O)c5ccccc5)nn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K10 compound treatment 2.021 1.8427 1.0811 2.854 2.6276 1.2028 2.448 2.2372 1.1734 1.9961 0.999 3623285 BCB04_000208 COc1ccc(COC[C@]2(NC(=O)N[C@H]3[C@H]2CO)Oc4ccccc34)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K11 compound treatment 8.78 8.6017 1.6534 6.676 6.4496 1.5348 6.446 6.2352 1.5745 2.7498 0.9995 3623287 BCB04_000209 Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCn3cc(CN4[C@@H](COCC4=O)c5ccccc5)nn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K12 compound treatment 0.245 0.066718 0.058 0.381 0.15463 0.1322 -0.049 -0.25981 -0.2291 -0.0224 -0.0827 3623289 BCB04_000210 C[C@]1(NC(=S)N[C@H]2[C@H]1CO)Oc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K13 compound treatment 0.563 0.38472 0.3346 1.395 1.1686 0.8411 1.371 1.1602 0.8692 1.1806 0.9408 3623291 BCB04_000211 CC(C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCn2cc(CN3[C@@H](COCC3=O)c4ccccc4)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K14 compound treatment 3.075 2.8967 1.2789 1.382 1.1556 0.8361 3.086 2.8752 1.2836 1.9621 0.9833 3623293 BCB04_000212 CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]2NC(=S)N[C@@]1(C)Oc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K15 mock treatment 0.5 0.32172 0.2798 0.306 0.07963 0.0681 1.372 1.1612 0.8696 0.7029 0.7674 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K16 mock treatment 0.487 0.30872 0.2685 0.61 0.38363 0.3281 0.313 0.10219 0.0901 0.3965 0.9147 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K17 compound treatment 4.881 4.7027 1.4657 3.138 2.9116 1.2458 3.711 3.5002 1.3651 2.3536 0.9978 3623295 BCB04_000213 Cc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2Cn3cc(CN4[C@@H](COCC4=O)c5ccccc5)nn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K18 compound treatment 1.737 1.5587 1.0045 1.069 0.84263 0.6976 0.631 0.42019 0.3705 1.1966 0.9364 3623297 BCB04_000214 CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]2N3Cc4ccccc4CSC3=N[C@@]1(C)Oc5ccccc25 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K19 compound treatment -0.463 -0.64128 -0.5577 -0.765 -0.99137 -0.8478 -0.674 -0.88481 -0.7801 -1.2619 -0.9858 3623299 BCB04_000215 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cn2cc(CN3[C@@H](COCC3=O)c4ccccc4)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K20 compound treatment 2.683 2.5047 1.2173 3.398 3.1716 1.2807 3.286 3.0752 1.312 2.1997 0.9995 3623301 BCB04_000216 COc1ccc(COC[C@]2(NC(=S)N[C@H]3[C@H]2CO)Oc4ccccc34)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K21 compound treatment 2.014 1.8357 1.0793 3.09 2.8636 1.2389 1.792 1.5812 1.0137 1.9237 0.9964 3623303 BCB04_000217 COC(=O)[C@@H](NC(=O)Cn1cc(CN2[C@@H](COCC2=O)c3ccccc3)nn1)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K22 compound treatment 1.677 1.4987 0.9865 2.748 2.5216 1.1852 1.93 1.7192 1.0527 1.8616 0.9971 3623305 BCB04_000218 C[C@]1(NC(=O)N[C@H]2[C@H]1CO)Oc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K23 mock treatment 0.2 0.021718 0.0189 0.011 -0.21537 -0.1842 -0.168 -0.37881 -0.334 -0.2883 -0.7549 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 K24 mock treatment 0.085 -0.093282 -0.0811 0.261 0.03463 0.0296 0.219 0.008193 0.0072 -0.0256 -0.295 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L01 compound treatment 0.006 -0.17228 -0.1498 0.981 0.75463 0.6454 1.026 0.81519 0.7099 0.696 0.7167 3616022 BCB04_000219 CC(C)(C)OC(=O)NC(CO)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L02 compound treatment 5.44 5.2617 1.5044 3.298 3.0716 1.2677 3.434 3.2232 1.3315 2.3692 0.9973 3623307 BCB04_000220 CCOC(=O)C1Nc2ccccc2C=C1C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L03 compound treatment 4.699 4.5207 1.4516 3.395 3.1686 1.2804 7.061 6.8502 1.6042 2.5035 0.9958 3623308 BCB04_000221 [O-][N+](=O)c1ccccc1S(=O)(=O)NCC#CCN(C(COC(=O)c2ccccc2)C=C)S(=O)(=O)c3ccc(Br)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L04 compound treatment -0.196 -0.37428 -0.3255 -0.5 -0.72637 -0.6212 0.052 -0.15881 -0.14 -0.6274 -0.8773 3623309 BCB04_000222 CC(CN1CCCC1)C(=O)c2ccc(cc2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L05 compound treatment 2.812 2.6337 1.2388 1.446 1.2196 0.8603 2.665 2.4542 1.2148 1.9133 0.988 3623310 BCB04_000223 CC(C)(C)OC(=O)NCC(=C)C1=CC(COC(=O)c2ccccc2)N(C1)S(=O)(=O)c3ccc(Br)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L06 compound treatment 2.57 2.3917 1.1973 2.817 2.5906 1.1967 1.691 1.4802 0.9828 1.9496 0.996 3623311 BCB04_000224 Cc1ccccc1n2c(Cn3cnc4c(N)ncnc34)nc5cccc(C)c5c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L07 mock treatment -0.152 -0.33028 -0.2873 0.535 0.30863 0.2639 -0.122 -0.33281 -0.2934 -0.1829 -0.3746 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L08 mock treatment 0.847 0.66872 0.5816 0.435 0.20863 0.1784 0.815 0.60419 0.5327 0.7464 0.923 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L09 compound treatment 5.486 5.3077 1.5073 4.819 4.5926 1.4217 4.56 4.3492 1.4494 2.5279 0.9997 3623312 BCB04_000225 CC(C)(C)OC(=O)N[C@H]1CN(CC2=C(COC(=O)c3ccccc3)C[C@H]4[C@@H]([C@H]12)C(=O)c5ccccc5C4=O)S(=O)(=O)c6ccc(Br)cc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L10 compound treatment 2.098 1.9197 1.0996 3.01 2.7836 1.2271 1.513 1.3022 0.9229 1.8761 0.9934 3623314 BCB04_000226 Cc1ccccc1Oc2cccc3c(=O)cc([nH]c23)N4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L11 compound treatment 0.771 0.59272 0.5155 0.636 0.40963 0.3503 0.861 0.65019 0.5733 0.8309 0.9812 3623315 BCB04_000227 CC(C)(C)OC(=O)NC1CC=C(CN(C1)S(=O)(=O)c2ccc(Br)cc2)C(=C)COC(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L12 mock treatment 0.541 0.36272 0.3155 0.371 0.14463 0.1237 0.364 0.15319 0.1351 0.3315 0.9089 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L13 compound treatment 0.959 0.78072 0.679 1.151 0.92463 0.7375 3.436 3.2252 1.3317 1.5867 0.9519 3623316 BCB04_000228 CC(C)(C)OC(=O)NC(CC=C)CN(CC#CCOC(=O)c1ccccc1)S(=O)(=O)c2ccc(Br)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L14 mock treatment 2.2 2.0217 1.1229 1.826 1.5996 0.9833 1.74 1.5292 0.998 1.7922 0.9982 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L15 mock treatment 1.459 1.2807 0.9141 0.929 0.70263 0.6009 1.533 1.3222 0.93 1.4116 0.9832 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L16 mock treatment 1.127 0.94872 0.7778 -0.4 -0.62637 -0.5357 0.87 0.65919 0.5812 0.4753 0.4287 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L17 compound treatment 3.719 3.5407 1.36 2.943 2.7166 1.2168 3.898 3.6872 1.3859 2.2878 0.9984 3623317 BCB04_000229 CC(C)(C)OC(=O)N[C@H]1CN(CC2=C(COC(=O)c3ccccc3)C[C@@H]4[C@H]([C@@H]12)C(=O)c5ccccc5C4=O)S(=O)(=O)c6ccc(Br)cc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L18 mock treatment 0.156 -0.022282 -0.0194 0.084 -0.14237 -0.1218 0.208 -0.002807 -0.0025 -0.0829 -0.6724 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L19 compound treatment 2.953 2.7747 1.2609 2.494 2.2676 1.1393 2.847 2.6362 1.2462 2.1052 0.999 3623318 BCB04_000230 CC(C)(C)OC(=O)NCC1=CC(COC(=O)c2ccccc2)N(CC1=C)S(=O)(=O)c3ccc(Br)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L20 mock treatment 0.835 0.65672 0.5712 0.576 0.34963 0.299 1.024 0.81319 0.7088 0.9116 0.9514 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L21 compound treatment 1.048 0.86972 0.7394 0.592 0.36563 0.3127 0.769 0.55819 0.4921 0.8916 0.9468 3623319 BCB04_000231 COc1ccc(CN(C2=CCC3(C#N)C(=O)C=CC(=O)C3(C2)C=N)S(=O)(=O)c4ccc(Br)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L22 mock treatment -1.049 -1.2273 -1.0674 0.797 0.57063 0.488 0.927 0.71619 0.6315 0.0301 0.0226 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L23 mock treatment 0.952 0.77372 0.6729 1.138 0.91163 0.7313 0.627 0.41619 0.3669 1.0226 0.9653 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 L24 mock treatment 0.081 -0.097282 -0.0846 -0.187 -0.41337 -0.3535 0.069 -0.14181 -0.125 -0.3251 -0.8458 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M01 compound treatment 4.113 3.9347 1.4005 4.316 4.0896 1.3795 1.845 1.6342 1.029 2.1992 0.9911 3623320 BCB04_000232 CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn3cc(CN4[C@@H](COCC4=O)c5ccccc5)nn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M02 compound treatment 1.886 1.7077 1.0464 2.268 2.0416 1.093 2.418 2.2072 1.1674 1.9092 0.999 3623322 BCB04_000233 CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]2NC(=O)N[C@@]1(C)Oc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M03 compound treatment 2.333 2.1547 1.1514 3.478 3.2516 1.2908 1.866 1.6552 1.035 2.0075 0.996 3623324 BCB04_000234 COC(=O)[C@@H](O)[C@H](c1ccc(OC)cc1)n2cc(CN3[C@@H](COCC3=O)c4ccccc4)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M04 compound treatment 1.866 1.6877 1.041 1.866 1.6396 0.9945 1.11 0.89919 0.7531 1.61 0.9909 3623326 BCB04_000235 CCOC(=O)[C@@H]1[C@@H]2NC(=O)N(C)[C@@]1(C)Oc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M05 compound treatment 0.397 0.21872 0.1902 -0.088 -0.31437 -0.2689 0.581 0.37019 0.3264 0.143 0.3085 3623328 BCB04_000236 COc1ccc(C#C)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M06 compound treatment 3.097 2.9187 1.282 3.255 3.0286 1.262 4.165 3.9542 1.4132 2.2847 0.9987 3623329 BCB04_000237 C[C@@]1(Oc2ccccc2[C@@H]3[C@H]1CO)N=C4SCc5ccccc5CN34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M07 compound treatment 3.821 3.6427 1.371 5.3 5.0736 1.4566 4.096 3.8852 1.4064 2.4445 0.9997 3623331 BCB04_000238 COc1ccc(cc1OC)c2cn(CC(=O)N3CCC4(CC3)N(CNC4=O)c5ccccc5)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M08 compound treatment 1.486 1.3077 0.9237 1.99 1.7636 1.0275 1.512 1.3012 0.9225 1.6591 0.9987 3623332 BCB04_000239 CCOC(=O)[C@@H]1[C@@H]2NC(=O)N(C)[C@@]1(COCc3ccc(OC)cc3)Oc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M09 mock treatment -1.183 -1.3613 -1.1839 -0.724 -0.95037 -0.8128 0.298 0.087193 0.0769 -1.1084 -0.7707 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M10 mock treatment 0.394 0.21572 0.1876 1.478 1.2516 0.872 0.947 0.73619 0.6491 0.9865 0.8943 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M11 compound treatment 3.714 3.5357 1.3594 2.677 2.4506 1.173 3.0 2.7892 1.2706 2.1956 0.9982 3623334 BCB04_000240 COc1ccc(cc1OC)c2cn(CC(=O)N3CCN(C)CC3)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M12 compound treatment 2.209 2.0307 1.1249 2.241 2.0146 1.0871 2.815 2.6042 1.2408 1.9935 0.9984 3623335 BCB04_000241 CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]2N3C(=O)CSC3=N[C@@]1(C)Oc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M13 mock treatment 0.942 0.76372 0.6642 1.408 1.1816 0.8461 1.082 0.87119 0.7391 1.2987 0.9951 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M14 mock treatment 0.344 0.16572 0.1441 0.429 0.20263 0.1733 0.453 0.24219 0.2135 0.3065 0.9873 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M15 compound treatment 5.838 5.6597 1.5286 5.018 4.7916 1.4367 2.872 2.6612 1.2503 2.4339 0.9966 3623337 BCB04_000242 COc1ccc(cc1OC)c2cn(CC(=O)N3CCN(CC3)c4ccccc4)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M16 compound treatment 2.18 2.0017 1.1184 2.441 2.2146 1.1289 2.536 2.3252 1.1908 1.985 0.9996 3623338 BCB04_000243 COc1ccc(COC[C@]2(NC(=O)N[C@H]3[C@H]2CO[Si](C)(C)C(C)(C)C)Oc4ccccc34)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M17 compound treatment 3.775 3.5967 1.3661 0.068 -0.15837 -0.1354 3.263 3.0522 1.3088 1.4662 0.773 3623340 BCB04_000244 COc1ccc(cc1OC)c2cn(CC(=O)N3CCOCC3)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M18 compound treatment 2.896 2.7177 1.2521 2.476 2.2496 1.1358 3.283 3.0722 1.3115 2.1359 0.9983 3623341 BCB04_000245 C[C@@]1(Oc2ccccc2[C@@H]3[C@H]1CO)N=C4SCC(=O)N34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M19 compound treatment 3.937 3.7587 1.3831 3.975 3.7486 1.3466 4.316 4.1052 1.4276 2.4002 0.9997 3623343 BCB04_000246 COc1ccc(NC(=O)Cn2cc(nn2)c3ccc(OC)c(OC)c3)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M20 compound treatment 0.827 0.64872 0.5642 1.367 1.1406 0.8302 0.575 0.36419 0.3211 0.9904 0.9398 3623344 BCB04_000247 CCOC(=O)[C@@H]1[C@@H]2NC(=S)N(C)[C@@]1(COCc3ccc(OC)cc3)Oc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M21 compound treatment 1.563 1.3847 0.95 2.264 2.0376 1.0921 0.516 0.30519 0.2691 1.3344 0.9063 3623346 BCB04_000248 COc1ccc(OC)c(NC(=O)Cn2cc(nn2)c3ccc(OC)c(OC)c3)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M22 compound treatment 1.336 1.1577 0.8678 3.2 2.9736 1.2545 2.974 2.7632 1.2665 1.9565 0.9868 3623347 BCB04_000249 CCOC(=O)[C@@H]1[C@@H]2NC(=S)N(C)[C@@]1(C)Oc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M23 compound treatment 5.72 5.5417 1.5217 5.435 5.2086 1.4655 4.494 4.2832 1.4436 2.5582 0.9998 3623349 BCB04_000250 COc1ccc(cc1OC)c2cn(CC(=O)Nc3nccs3)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 M24 compound treatment 3.394 3.2157 1.3217 4.039 3.8126 1.3531 2.717 2.5062 1.224 2.251 0.9991 3623350 BCB04_000251 CN1C(=O)N[C@H]2[C@@H](CO)[C@]1(C)Oc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N01 compound treatment 1.048 0.86972 0.7394 1.271 1.0446 0.791 1.299 1.0882 0.8396 1.3683 0.9987 3623352 BCB04_000252 COc1ccc(CN(C2=CCC3C(C2)C(=O)c4ccccc4C3=O)S(=O)(=O)c5ccc(Br)cc5)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N02 mock treatment 0.855 0.67672 0.5885 0.58 0.35363 0.3024 0.632 0.42119 0.3714 0.7288 0.9605 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N03 compound treatment 0.591 0.41272 0.3589 0.522 0.29563 0.2528 0.743 0.53219 0.4692 0.6241 0.9712 3623353 BCB04_000253 CO[C@@](C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C=C)(c1ccccc1)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N04 mock treatment 0.118 -0.060282 -0.0524 0.429 0.20263 0.1733 -0.176 -0.38681 -0.341 -0.1271 -0.3292 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N05 compound treatment 0.554 0.37572 0.3268 0.424 0.19763 0.169 0.424 0.21319 0.188 0.3948 0.9555 3623355 BCB04_000254 CO[C@](C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C=C)(c1ccccc1)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N06 mock treatment 0.6 0.42172 0.3668 1.033 0.80663 0.6791 0.033 -0.17781 -0.1568 0.5133 0.6518 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N07 compound treatment 1.728 1.5497 1.0019 2.654 2.4276 1.1689 3.03 2.8192 1.2751 1.9895 0.9952 3623356 BCB04_000255 CC(C)(C)OC(=O)N(CC#CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N08 mock treatment 0.737 0.55872 0.4859 0.28 0.05363 0.0459 0.33 0.11919 0.1051 0.3677 0.7365 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N09 mock treatment 0.556 0.37772 0.3285 0.144 -0.08237 -0.0704 0.155 -0.055807 -0.0492 0.1206 0.3551 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N10 mock treatment 1.21 1.0317 0.8154 2.113 1.8866 1.0578 1.5 1.2892 0.9182 1.6116 0.9944 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N11 compound treatment 2.398 2.2197 1.1645 1.741 1.5146 0.9585 2.033 1.8222 1.0797 1.8491 0.9969 3068087 BCB04_000256 COc1cc(CN([C@@H](COC(=O)C)C=C)S(=O)(=O)c2ccc(Br)cc2)ccc1OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N12 mock treatment 0.745 0.56672 0.4929 -0.262 -0.48837 -0.4177 0.512 0.30119 0.2656 0.1967 0.2817 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N13 mock treatment 0.193 0.014718 0.0128 0.072 -0.15437 -0.132 -0.122 -0.33281 -0.2934 -0.2382 -0.7399 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N14 mock treatment 0.425 0.24672 0.2146 0.509 0.28263 0.2417 0.945 0.73419 0.6473 0.6372 0.8806 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N15 compound treatment 1.33 1.1517 0.8654 1.395 1.1686 0.8411 1.348 1.1372 0.8599 1.4817 0.9999 3068089 BCB04_000257 CC[Si](CC)(CC)OC[C@@H](C=C)N(Cc1ccc(OC(=O)C)c(OC)c1)S(=O)(=O)c2ccc(Br)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N16 mock treatment 0.113 -0.065282 -0.0568 -0.4 -0.62637 -0.5357 -0.39 -0.60081 -0.5297 -0.6479 -0.8576 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N17 compound treatment 0.102 -0.076282 -0.0663 -0.355 -0.58137 -0.4972 0.624 0.41319 0.3643 -0.115 -0.1856 3623357 BCB04_000258 COc1ccc(CN(C(=C)C=C)S(=O)(=O)c2ccc(Br)cc2)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N18 mock treatment 0.339 0.16072 0.1398 0.771 0.54463 0.4658 -0.093 -0.30381 -0.2679 0.195 0.3512 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N19 compound treatment 0.569 0.39072 0.3398 0.145 -0.08137 -0.0696 -0.11 -0.32081 -0.2828 -0.0073 -0.0163 3623358 BCB04_000259 CCOC(=O)/C=C/C(CN(Cc1c(OC)cc(OC)cc1OC)S(=O)(=O)c2ccc(Br)cc2)OC(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N20 mock treatment -0.535 -0.71328 -0.6204 0.132 -0.09437 -0.0807 -0.704 -0.91481 -0.8066 -0.8704 -0.8527 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N21 compound treatment 1.89 1.7117 1.0475 2.018 1.7916 1.0346 1.72 1.5092 0.9919 1.7747 0.9997 3623360 BCB04_000260 COc1cc(OC)c(CN(C[C@H]2CO2)S(=O)(=O)c3ccc(Br)cc3)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N22 mock treatment 1.282 1.1037 0.846 1.572 1.3456 0.9048 1.324 1.1132 0.8501 1.5016 0.9995 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N23 compound treatment 1.647 1.4687 0.9772 1.877 1.6506 0.9975 1.588 1.3772 0.949 1.688 0.9998 3623362 BCB04_000261 Brc1ccc(cc1)S(=O)(=O)NCC(OC(=O)c2ccccc2)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 N24 mock treatment 0.045 -0.13328 -0.1159 0.632 0.40563 0.3469 0.341 0.13019 0.1148 0.1996 0.5208 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O01 compound treatment 0.837 0.65872 0.5729 1.393 1.1666 0.8403 1.425 1.2142 0.8903 1.3299 0.9839 3623363 BCB04_000262 COc1ccc(cc1OC)c2cn(CC(=O)Nc3ccon3)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O02 compound treatment 2.867 2.6887 1.2476 3.935 3.7086 1.3425 4.043 3.8322 1.401 2.3042 0.9989 3623364 BCB04_000263 CN1C(=S)N[C@H]2[C@@H](CO)[C@]1(C)Oc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O03 compound treatment 2.73 2.5517 1.2253 2.369 2.1426 1.1144 1.394 1.1832 0.8783 1.8579 0.991 3623366 BCB04_000264 COc1ccc(cc1OC)c2cn(C[C@H](Cc3ccccc3)NC(=O)Nc4ccccc4)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O04 compound treatment 1.586 1.4077 0.9576 2.095 1.8686 1.0535 2.065 1.8542 1.0877 1.7891 0.9986 3623368 BCB04_000265 CN1C(=O)N[C@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@]1(C)Oc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O05 compound treatment 0.857 0.67872 0.5903 0.631 0.40463 0.346 1.859 1.6482 1.033 1.137 0.9176 3623370 BCB04_000266 COc1ccc(cc1OC)c2cn(C[C@@H](Cc3ccccc3)NC(=O)Nc4ccccc4)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O06 compound treatment 2.293 2.1147 1.143 1.933 1.7066 1.0126 0.669 0.45819 0.404 1.4778 0.9356 3623371 BCB04_000267 CN1C(=S)N[C@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@]1(C)Oc3ccccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O07 compound treatment 0.408 0.22972 0.1998 1.529 1.3026 0.8901 1.221 1.0102 0.8056 1.0943 0.8992 3623373 BCB04_000268 COc1ccc(cc1OC)c2cn(C[C@H](Cc3ccccc3)NC(=O)c4ccccc4)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O08 compound treatment 1.522 1.3437 0.9362 0.912 0.68563 0.5864 1.264 1.0532 0.8246 1.3551 0.9831 3623375 BCB04_000269 CN1C(=O)N([C@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@]1(C)Oc3ccccc23)C(=O)CC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O09 compound treatment 1.584 1.4057 0.957 3.403 3.1766 1.2814 2.542 2.3312 1.1919 1.9804 0.9929 3623377 BCB04_000270 COc1ccc(cc1OC)c2cn(CCCNC(=O)Nc3ccccc3)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O10 compound treatment 2.291 2.1127 1.1426 2.11 1.8836 1.0571 2.072 1.8612 1.0895 1.899 0.9995 3623378 BCB04_000271 CN1C(=O)N[C@H]2[C@@H](COC(=O)c3ccccc3)[C@]1(C)Oc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O11 mock treatment 0.25 0.071718 0.0624 0.025 -0.20137 -0.1722 -0.155 -0.36581 -0.3225 -0.2496 -0.673 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O12 mock treatment -0.06 -0.23828 -0.2072 -0.007 -0.23337 -0.1996 -0.037 -0.24781 -0.2185 -0.361 -0.9993 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O13 compound treatment -0.648 -0.82628 -0.7186 -0.865 -1.0914 -0.9334 -0.647 -0.85781 -0.7563 -1.3904 -0.9933 3623380 BCB04_000272 COc1ccc(cc1OC)c2cn(CCNC(=O)Nc3ccccc3)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O14 compound treatment 2.5 2.3217 1.1843 2.993 2.7666 1.2245 2.06 1.8492 1.0865 2.018 0.9988 3623381 BCB04_000273 CN1C(=O)N([C@H]2[C@@H](COC(=O)c3ccccc3)[C@]1(C)Oc4ccccc24)C(=O)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O15 compound treatment 3.264 3.0857 1.3049 4.209 3.9826 1.3696 3.019 2.8082 1.2735 2.2794 0.9995 3623383 BCB04_000274 COc1ccc(cc1OC)c2cn(CCCNC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c4ccc(C)cc4)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O16 compound treatment -0.587 -0.76528 -0.6656 0.965 0.73863 0.6317 0.655 0.44419 0.3916 0.2065 0.207 3623385 BCB04_000275 CN1C(=O)N([C@H]2[C@@H](COC(=O)c3ccccc3)[C@]1(C)Oc4ccccc24)C(=O)CC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O17 compound treatment 1.328 1.1497 0.8646 1.476 1.2496 0.8713 2.211 2.0002 1.1226 1.6503 0.9922 3623387 BCB04_000276 COc1ccc(cc1OC)c2cn(CCNC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c4ccc(C)cc4)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O18 compound treatment 1.14 0.96172 0.7839 1.483 1.2566 0.8738 1.012 0.80119 0.7024 1.3626 0.9961 3623389 BCB04_000277 COc1ccc(COC[C@]2(NC(=S)N[C@H]3[C@H]2CO[Si](C)(C)C(C)(C)C)Oc4ccccc34)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O19 compound treatment 2.256 2.0777 1.1351 2.089 1.8626 1.052 2.221 2.0102 1.1249 1.9122 0.9994 3623391 BCB04_000278 COc1ccc(cc1OC)c2cn(CCNC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O20 compound treatment 2.392 2.2137 1.1633 1.77 1.5436 0.9671 2.339 2.1282 1.1509 1.8945 0.9967 3623393 BCB04_000279 COc1ccc(COC[C@]2(Oc3ccccc3[C@H]4NC(=O)N2C)[C@@H]4CO)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O21 compound treatment 1.516 1.3377 0.9341 2.175 1.9486 1.0722 1.25 1.0392 0.8185 1.6309 0.994 3623395 BCB04_000280 COc1ccc(cc1OC)c2cn(C[C@@H]3CCCN3S(=O)(=O)c4ccc(C)cc4)nn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O22 compound treatment 2.158 1.9797 1.1135 2.321 2.0946 1.1044 2.36 2.1492 1.1553 1.9475 0.9998 3623397 BCB04_000281 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO[Si](C)(C)C(C)(C)C)N=C5SCc6ccccc6CN45)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O23 compound treatment -0.266 -0.44428 -0.3864 0.078 -0.14837 -0.1269 -0.389 -0.59981 -0.5288 -0.6017 -0.9019 3623399 BCB04_000282 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cn2cc(nn2)c3ccc(OC)c(OC)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 O24 compound treatment 2.366 2.1877 1.1581 2.359 2.1326 1.1123 1.972 1.7612 1.0639 1.9251 0.9994 3623401 BCB04_000283 COc1ccc(COC[C@]2(Oc3ccccc3[C@H]4NC(=O)N2C)[C@@H]4COC(=O)c5ccccc5)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P01 compound treatment 3.336 3.1577 1.3143 1.994 1.7676 1.0285 1.051 0.84019 0.7231 1.7701 0.9732 3616028 BCB04_000284 COc1cc(OC)c(CN(CC#CCO)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P02 mock treatment 1.861 1.6827 1.0396 1.353 1.1266 0.8247 1.026 0.81519 0.7099 1.4862 0.9875 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P03 compound treatment 3.913 3.7347 1.3807 1.127 0.90063 0.7261 4.894 4.6832 1.4766 2.0688 0.9632 3623403 BCB04_000285 COc1cc(OC)c(CN(CC#CCN(CC(OC(=O)c2ccccc2)C=C)S(=O)(=O)c3c(OC)cc(OC)cc3OC)S(=O)(=O)c4ccccc4[N+](=O)[O-])c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P04 mock treatment -0.735 -0.91328 -0.7943 -0.865 -1.0914 -0.9334 -0.715 -0.92581 -0.8163 -1.4687 -0.9974 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P05 compound treatment 2.007 1.8287 1.0776 0.5 0.27363 0.234 1.545 1.3342 0.9342 1.2966 0.8972 3623404 BCB04_000286 CCOC(=O)/C=C/C(CN(CC#CCN(Cc1c(OC)cc(OC)cc1OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c3c(OC)cc(OC)cc3OC)OC(=O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P06 mock treatment 0.597 0.41872 0.3642 0.566 0.33963 0.2905 0.375 0.16419 0.1448 0.4615 0.9462 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P07 compound treatment 3.051 2.8727 1.2754 3.377 3.1506 1.2781 2.386 2.1752 1.1608 2.1444 0.999 3623406 BCB04_000287 COc1cc(OC)c(CN(CC#CCOC(=O)c2ccccc2)S(=O)(=O)c3ccccc3[N+](=O)[O-])c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P08 mock treatment 0.108 -0.070282 -0.0611 0.318 0.09163 0.0784 0.548 0.33719 0.2973 0.1816 0.5793 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P09 compound treatment 1.695 1.5167 0.992 1.327 1.1006 0.8142 1.824 1.6132 1.023 1.6334 0.9953 3623407 BCB04_000288 CCOC(=O)/C=C/C(CNS(=O)(=O)c1ccc(Br)cc1)OC(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P10 mock treatment 0.65 0.47172 0.4103 1.009 0.78263 0.6664 0.41 0.19919 0.1756 0.723 0.9015 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P11 mock treatment 1.132 0.95372 0.7802 0.833 0.60663 0.5188 0.936 0.72519 0.6394 1.1191 0.9866 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P12 mock treatment 0.745 0.56672 0.4929 0.647 0.42063 0.3597 0.457 0.24619 0.2171 0.6176 0.9536 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P13 compound treatment 2.115 1.9367 1.1036 2.322 2.0956 1.1046 -0.091 -0.30181 -0.2661 1.1213 0.7079 3623409 BCB04_000289 COc1cc(OC)c(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P14 mock treatment 1.086 0.90772 0.7582 0.544 0.31763 0.2716 0.624 0.41319 0.3643 0.8049 0.9106 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P15 compound treatment 3.156 2.9777 1.2903 3.153 2.9266 1.2479 2.432 2.2212 1.1702 2.141 0.9992 3623410 BCB04_000290 CCOC(=O)/C=C/C(O)CN(Cc1c(OC)cc(OC)cc1OC)S(=O)(=O)c2ccc(Br)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P16 mock treatment 0.407 0.22872 0.1989 -0.293 -0.51937 -0.4442 0.645 0.43419 0.3828 0.0794 0.1283 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P17 compound treatment 1.126 0.94772 0.7773 0.394 0.16763 0.1434 0.583 0.37219 0.3282 0.721 0.8425 3623412 BCB04_000291 COc1cc(OC)c(CN(CC(O)C=C)S(=O)(=O)c2ccc(Br)cc2)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P18 mock treatment 0.63 0.45172 0.3929 0.353 0.12663 0.1083 0.88 0.66919 0.59 0.63 0.8786 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P19 compound treatment 2.385 2.2067 1.1619 2.521 2.2946 1.1444 3.056 2.8452 1.2791 2.0701 0.9988 3623413 BCB04_000292 COc1cc(OC)c(CN(CC#CCN(CC#CCOC(=O)c2ccccc2)S(=O)(=O)c3ccccc3[N+](=O)[O-])S(=O)(=O)c4ccccc4[N+](=O)[O-])c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P20 mock treatment -0.822 -1.0003 -0.87 0.108 -0.11837 -0.1012 0.181 -0.029807 -0.0263 -0.5759 -0.6572 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P21 compound treatment 2.243 2.0647 1.1323 1.693 1.4666 0.9439 1.934 1.7232 1.0537 1.8071 0.9973 3623414 BCB04_000293 CC(C)(C)OC(=O)NCC1=C2CN(CC2=C3CN(C(COC(=O)c4ccccc4)C3C1)S(=O)(=O)c5ccc(Br)cc5)S(=O)(=O)c6ccccc6[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P22 mock treatment -1.432 -1.6103 -1.4005 0.177 -0.04937 -0.0422 0.32 0.10919 0.0963 -0.7774 -0.5535 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P23 compound treatment 0.769 0.59072 0.5138 1.24 1.0136 0.7777 0.748 0.53719 0.4736 1.0191 0.9747 3623415 BCB04_000294 CC(C)(C)OC(=O)N[C@@H]1CN(CC2=C1C[C@H](COC(=O)c3ccccc3)C4=C2CN(C4)S(=O)(=O)c5ccc(Br)cc5)S(=O)(=O)c6ccccc6[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2319 P24 mock treatment -0.023 -0.20128 -0.1751 -0.167 -0.39337 -0.3364 -0.484 -0.69481 -0.6126 -0.649 -0.9008 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A01 compound treatment 0.652 0.47372 0.412 0.952 0.72563 0.6206 0.762 0.55119 0.486 0.8767 0.9858 3652847 Neuro1_000353 COc1ccc(cc1OC)/C(=N/Nc2nc(nc3ccccc23)c4cccnc4)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A02 compound treatment -0.566 -0.74428 -0.6473 -0.344 -0.57037 -0.4878 -0.58 -0.79081 -0.6972 -1.0579 -0.9895 1407528 Neuro1_000354 Oc1ccccc1c2nc(N3CCN(CC3)c4ccccc4)c5ccccc5n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A03 compound treatment -1.033 -1.2113 -1.0535 1.669 1.4426 0.9364 1.252 1.0412 0.8194 0.4055 0.2487 3652849 Neuro1_000355 Brc1ccc(cc1)c2nc(N/N=C/c3cccnc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A04 compound treatment -0.31 -0.48828 -0.4247 -1.205 -1.4314 -1.2241 -1.361 -1.5718 -1.3858 -1.752 -0.9235 3652851 Neuro1_000356 C/C(=N\Nc1nc(nc2ccccc12)c3ccc(C)cc3)/c4ccc(Br)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A05 compound treatment -0.229 -0.40728 -0.3542 -0.457 -0.68337 -0.5844 -0.078 -0.28881 -0.2546 -0.6889 -0.9447 3652853 Neuro1_000357 Cc1cc(C)n(n1)c2nc(nc3ccccc23)c4ccc(Br)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A06 compound treatment -0.031 -0.20928 -0.182 -0.574 -0.80037 -0.6845 -0.353 -0.56381 -0.4971 -0.7873 -0.9098 3652854 Neuro1_000358 Cc1ccc(cc1)c2nc(N/N=C/c3ccccc3[N+](=O)[O-])c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A07 compound treatment 10.437 10.259 1.6991 10.804 10.578 1.6717 9.66 9.4492 1.6964 2.9255 1.0 1558498 Neuro1_000359 COC(=O)c1ccc(Nc2nc(nc3ccccc23)c4ccc(Br)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A08 compound treatment -2.987 -3.1653 -2.7529 -3.691 -3.9174 -3.3502 -2.723 -2.9338 -2.5867 -5.0171 -0.9937 3652856 Neuro1_000360 C/C(=N\Nc1nc(nc2ccccc12)c3ccc(C)cc3)/c4ccc(I)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A09 compound treatment -0.116 -0.29428 -0.2559 -0.178 -0.40437 -0.3458 -0.509 -0.71981 -0.6346 -0.7138 -0.931 1168208 Neuro1_000361 CC(C)Nc1nc(nc2ccccc12)c3ccc(Br)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A10 compound treatment -0.96 -1.1383 -0.99 -0.986 -1.2124 -1.0368 -0.907 -1.1178 -0.9856 -1.7392 -0.9997 1935975 Neuro1_000362 C/C(=N\Nc1nc(nc2ccccc12)c3ccc(C)cc3)/c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A11 compound treatment -0.096 -0.27428 -0.2385 0.119 -0.10737 -0.0918 -0.12 -0.33081 -0.2917 -0.3591 -0.926 1506528 Neuro1_000363 Clc1ccc(cc1Cl)c2nc(N3CCOCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A12 compound treatment 0.328 0.14972 0.1302 0.538 0.31163 0.2665 0.38 0.16919 0.1492 0.3152 0.9493 1321517 Neuro1_000364 Clc1cccc(Nc2ncnc3ccc(Br)cc23)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A13 compound treatment -0.764 -0.94228 -0.8195 -0.699 -0.92537 -0.7914 -0.62 -0.83081 -0.7325 -1.353 -0.9989 1653294 Neuro1_000365 Clc1ccccc1c2nc(N3CCOCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A14 compound treatment 1.494 1.3157 0.9265 1.393 1.1666 0.8403 2.008 1.7972 1.0733 1.6397 0.9949 1226926 Neuro1_000366 OC(=O)CCNc1ncnc2ccc(Br)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A15 compound treatment 0.582 0.40372 0.3511 3.462 3.2356 1.2888 2.644 2.4332 1.211 1.6459 0.9129 1318548 Neuro1_000367 COc1ccc(Nc2nc(nc3ccccc23)c4ccccc4O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A16 compound treatment 0.533 0.35472 0.3085 0.904 0.67763 0.5795 1.009 0.79819 0.7007 0.9173 0.9553 1974909 Neuro1_000368 COCCN(CCOC)c1nc(nc2ccccc12)c3ccc(Cl)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A17 compound treatment 1.337 1.1587 0.8682 -0.02 -0.24637 -0.2107 0.667 0.45619 0.4022 0.6118 0.6245 1706867 Neuro1_000369 CC1CCN(CC1)c2nc(nc3ccccc23)c4ccccc4O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A18 compound treatment 0.385 0.20672 0.1798 0.642 0.41563 0.3555 0.483 0.27219 0.24 0.4476 0.9624 3652858 Neuro1_000370 Fc1ccc(Nc2nc(/C=C/c3ccccc3)nc4ccccc24)cc1F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A19 compound treatment 2.182 2.0037 1.1189 3.019 2.7926 1.2284 2.298 2.0872 1.142 2.0146 0.9992 3652860 Neuro1_000371 OC(=O)CCCCCNc1ncnc2ccc(Br)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A20 compound treatment -0.481 -0.65928 -0.5734 -0.764 -0.99037 -0.847 -0.289 -0.49981 -0.4407 -1.0745 -0.9648 3652861 Neuro1_000372 C1CCC(CC1)Nc2nc(/C=C/c3ccccc3)nc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A21 compound treatment -2.723 -2.9013 -2.5233 -2.093 -2.3194 -1.9836 -1.414 -1.6248 -1.4326 -3.4291 -0.9756 1917968 Neuro1_000373 CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(Br)cc2)nc3cc(Cl)ccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A22 compound treatment 0.484 0.30572 0.2659 1.448 1.2216 0.8611 1.059 0.84819 0.7273 1.0705 0.9244 1415981 Neuro1_000374 CCN1CCN(CC1)c2nc(nc3ccccc23)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A23 mock treatment -0.872 -1.0503 -0.9134 -1.286 -1.5124 -1.2934 -0.717 -0.92781 -0.818 -1.7464 -0.9799 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 A24 mock treatment 0.505 0.32672 0.2842 0.812 0.58563 0.5008 0.703 0.49219 0.434 0.7038 0.976 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B01 compound treatment 1.737 1.5587 1.0045 2.042 1.8156 1.0405 1.935 1.7242 1.054 1.7893 0.9998 1974596 Neuro1_000375 [O-][N+](=O)c1ccc(cc1)c2nc(NCCCN3CCOCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B02 compound treatment 0.978 0.79972 0.6955 -0.195 -0.42137 -0.3604 -0.484 -0.69481 -0.6126 -0.1602 -0.1611 1532266 Neuro1_000376 Oc1ccc(Nc2nc(nc3ccccc23)c4ccccc4Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B03 compound treatment 0.155 -0.023282 -0.0202 0.131 -0.09537 -0.0816 0.412 0.20119 0.1774 0.0436 0.2223 1864017 Neuro1_000377 [O-][N+](=O)c1ccc(cc1)c2nc(Nc3ccccc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B04 compound treatment 14.13 13.952 1.7701 9.457 9.2306 1.6371 14.882 14.671 1.8018 3.0074 0.9992 1337812 Neuro1_000378 OC(=O)c1ccc(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B05 compound treatment -0.388 -0.56628 -0.4925 -0.268 -0.49437 -0.4228 -0.509 -0.71981 -0.6346 -0.8949 -0.9858 1974637 Neuro1_000379 COCCN(CCOC)c1nc(nc2ccccc12)c3ccc(cc3)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B06 compound treatment 0.108 -0.070282 -0.0611 0.808 0.58163 0.4974 0.205 -0.005807 -0.0051 0.2489 0.4967 1606595 Neuro1_000380 Cc1ccc(C)c(Nc2nc(NCc3ccco3)c4ccccc4n2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B07 compound treatment 3.026 2.8477 1.2718 4.095 3.8686 1.3586 4.728 4.5172 1.4634 2.3635 0.9984 1864021 Neuro1_000381 Cc1ccc(Nc2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-])c(C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B08 compound treatment 1.138 0.95972 0.783 1.852 1.6256 0.9906 0.437 0.22619 0.1994 1.1391 0.8911 1472713 Neuro1_000382 Cc1cccc(c1)c2nc(Nc3ccc(cc3)N4CCOCC4)c5ccccc5n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B09 compound treatment 0.029 -0.14928 -0.1298 0.689 0.46263 0.3957 0.433 0.22219 0.1959 0.2666 0.5793 1628280 Neuro1_000383 Clc1ccc(Nc2nc(NCc3ccco3)c4ccccc4n2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B10 compound treatment 3.007 2.8287 1.269 2.358 2.1316 1.1121 2.45 2.2392 1.1738 2.0524 0.9985 1326862 Neuro1_000384 Cc1ccccc1C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B11 compound treatment -1.207 -1.3853 -1.2048 -0.255 -0.48137 -0.4117 -0.829 -1.0398 -0.9168 -1.4626 -0.9322 1864058 Neuro1_000385 CCN(CC)c1nc(nc2ccccc12)c3ccc(cc3)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B12 compound treatment 0.594 0.41572 0.3616 0.596 0.36963 0.3161 0.399 0.18819 0.1659 0.4871 0.9585 1482064 Neuro1_000386 Cc1ccc(cc1)c2nc(NCCN3CCOCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B13 compound treatment 1.0 0.82172 0.7147 1.315 1.0886 0.8093 1.125 0.91419 0.7605 1.319 0.9987 1418455 Neuro1_000387 Clc1ccc(c(Cl)c1)c2nc(NCc3cccnc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B14 compound treatment 2.521 2.3427 1.1882 1.573 1.3466 0.9051 1.627 1.4162 0.9621 1.7641 0.9929 3652863 Neuro1_000388 [O-][N+](=O)c1ccc(cc1)C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B15 compound treatment 0.25 0.071718 0.0624 0.735 0.50863 0.435 1.609 1.3982 0.9561 0.8392 0.7975 1974602 Neuro1_000389 COCCN(CCOC)c1nc(nc2ccccc12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B16 compound treatment 2.835 2.6567 1.2425 2.079 1.8526 1.0496 3.489 3.2782 1.3385 2.0961 0.9951 1348023 Neuro1_000390 Brc1ccc2ncnc(Nc3ccc(cc3)N4CCCCC4)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B17 compound treatment 0.545 0.36672 0.3189 0.267 0.04063 0.0347 -0.124 -0.33481 -0.2952 0.0338 0.0775 1864057 Neuro1_000391 OCCNc1nc(nc2ccccc12)c3ccc(cc3)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B18 compound treatment 1.054 0.87572 0.7424 1.931 1.7046 1.0121 0.368 0.15719 0.1386 1.093 0.8655 1384325 Neuro1_000392 Oc1ccccc1c2nc(Nc3ccccc3F)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B19 compound treatment 1.732 1.5537 1.003 1.815 1.5886 0.9802 2.524 2.3132 1.1884 1.8312 0.9961 1223663 Neuro1_000393 Clc1ccccc1c2nc(Nc3ccc4OCCOc4c3)c5ccccc5n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B20 compound treatment 0.5 0.32172 0.2798 0.155 -0.07137 -0.061 0.385 0.17419 0.1536 0.215 0.6615 1123336 Neuro1_000394 Cc1cc(Cl)ccc1Nc2ncnc3ccc(Br)cc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B21 compound treatment 1.262 1.0837 0.8377 0.353 0.12663 0.1083 0.638 0.42719 0.3766 0.7636 0.8257 1238844 Neuro1_000395 Cc1ccc(Nc2nc(nc3ccccc23)c4ccccc4Cl)c(C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B22 compound treatment 1.059 0.88072 0.7449 1.713 1.4866 0.95 1.24 1.0292 0.8141 1.4486 0.9948 1561925 Neuro1_000396 CC1CCCN(C1)c2nc(nc3ccccc23)c4ccccc4F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B23 mock treatment 0.586 0.40772 0.3546 0.455 0.22863 0.1955 1.098 0.88719 0.7471 0.749 0.8813 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 B24 mock treatment 0.742 0.56372 0.4903 0.297 0.07063 0.0604 0.885 0.67419 0.5944 0.6611 0.8554 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C01 compound treatment 0.667 0.48872 0.425 -1.044 -1.2704 -1.0864 -0.857 -1.0678 -0.9415 -0.9254 -0.6173 3652864 Neuro1_000397 N(/N=C/c1cccnc1)c2nc(nc3ccccc23)c4cccnc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C02 compound treatment 1.454 1.2757 0.9123 2.532 2.3056 1.1465 2.736 2.5252 1.2273 1.8973 0.9926 3652866 Neuro1_000398 Oc1ccccc1c2nc(N/N=C/c3ccccc3Cl)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C03 compound treatment -1.439 -1.6173 -1.4066 -1.321 -1.5474 -1.3233 -1.745 -1.9558 -1.7244 -2.5717 -0.9933 3652868 Neuro1_000399 C/C(=N\Nc1nc(nc2ccccc12)c3ccc(Br)cc3)/c4cccnc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C04 compound treatment 0.269 0.090718 0.0789 0.957 0.73063 0.6249 1.462 1.2512 0.9042 0.9284 0.8425 2115809 Neuro1_000400 Cc1ccc(cc1)c2nc(N/N=C/c3ccc(O)cc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C05 compound treatment -0.521 -0.69928 -0.6082 -0.55 -0.77637 -0.664 -0.431 -0.64181 -0.5659 -1.0612 -0.9979 1691530 Neuro1_000401 CC1CCN(CC1)c2nc(nc3ccccc23)c4ccc(Br)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C06 compound treatment 0.475 0.29672 0.2581 -0.474 -0.70037 -0.599 -0.947 -1.1578 -1.0208 -0.7862 -0.649 1935368 Neuro1_000402 C/C(=N\Nc1nc(nc2ccccc12)c3ccc(C)cc3)/c4ccc(N)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C07 compound treatment -0.209 -0.38728 -0.3368 0.183 -0.04337 -0.0371 -0.4 -0.61081 -0.5385 -0.5268 -0.8279 1673689 Neuro1_000403 Brc1ccc(Nc2nc(nc3ccccc23)c4ccc(Br)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C08 compound treatment 0.936 0.75772 0.659 0.184 -0.04237 -0.0362 0.043 -0.16781 -0.148 0.2741 0.4053 1935618 Neuro1_000404 Cc1ccc(cc1)c2nc(N/N=C/c3cccc(F)c3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C09 compound treatment -1.453 -1.6313 -1.4187 -1.397 -1.6234 -1.3883 -1.466 -1.6768 -1.4784 -2.4742 -0.9997 3652870 Neuro1_000405 C/C(=N\Nc1nc(nc2ccccc12)c3ccc(Br)cc3)/c4ccc(F)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C10 compound treatment 0.85 0.67172 0.5842 1.403 1.1766 0.8441 0.296 0.085193 0.0751 0.868 0.8433 3652872 Neuro1_000406 COc1ccccc1/C=N/Nc2nc(nc3ccccc23)c4cccnc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C11 compound treatment -1.596 -1.7743 -1.5431 -1.052 -1.2784 -1.0933 -1.138 -1.3488 -1.1892 -2.2087 -0.9887 1460559 Neuro1_000407 Clc1ccc(cc1)c2nc(N3CCCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C12 compound treatment 1.028 0.84972 0.7292 -0.142 -0.36837 -0.315 0.109 -0.10181 -0.0898 0.1873 0.2343 1438608 Neuro1_000408 Brc1ccc2ncnc(Nc3cccc4ccccc34)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C13 compound treatment 1.414 1.2357 0.8976 0.081 -0.14537 -0.1243 0.243 0.032193 0.0284 0.4629 0.5105 1174599 Neuro1_000409 CCN(CC)c1nc(nc2ccccc12)c3ccccc3Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C14 compound treatment 0.579 0.40072 0.3485 0.522 0.29563 0.2528 0.532 0.32119 0.2832 0.5107 0.991 1677801 Neuro1_000410 CN(Cc1ccccc1)c2ncnc3ccc(Br)cc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C15 compound treatment 0.716 0.53772 0.4677 1.039 0.81263 0.6822 1.363 1.1522 0.866 1.1638 0.9719 1492426 Neuro1_000411 CC(Nc1nc(nc2ccccc12)c3ccccc3O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C16 compound treatment -1.027 -1.2053 -1.0482 -1.025 -1.2514 -1.0702 -1.18 -1.3908 -1.2262 -1.9311 -0.9975 1324336 Neuro1_000412 CN(C)CCNc1nc(nc2ccccc12)c3ccc(Cl)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C17 compound treatment 0.576 0.39772 0.3459 -0.045 -0.27137 -0.2321 1.062 0.85119 0.7288 0.4865 0.5795 1335943 Neuro1_000413 Cc1ccc2ncnc(Nc3ccc(I)cc3)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C18 compound treatment 0.351 0.17272 0.1502 0.919 0.69263 0.5924 0.76 0.54919 0.4842 0.7083 0.9084 3652874 Neuro1_000414 Fc1ccc(Nc2nc(/C=C/c3ccccc3)nc4ccccc24)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C19 compound treatment 1.288 1.1097 0.8485 1.971 1.7446 1.0226 1.956 1.7452 1.0596 1.692 0.9956 1254761 Neuro1_000415 COc1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C20 compound treatment 4.477 4.2987 1.4334 4.614 4.3876 1.4053 5.052 4.8412 1.4885 2.4983 0.9997 3652876 Neuro1_000416 CC(=O)c1cccc(Nc2nc(nc3ccccc23)c4ccc(cc4)C(C)(C)C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C21 compound treatment 0.684 0.50572 0.4398 2.199 1.9726 1.0777 1.585 1.3742 0.948 1.4235 0.9482 1915748 Neuro1_000417 CCN(CC)CCCC(C)Nc1nc(C)nc2cc(Cl)ccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C22 compound treatment 1.069 0.89072 0.7499 1.879 1.6526 0.9981 0.995 0.78419 0.6914 1.4084 0.9869 1864052 Neuro1_000418 [O-][N+](=O)c1ccc(cc1)c2nc(NCC3CCCO3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C23 mock treatment 0.644 0.46572 0.405 0.357 0.13063 0.1117 0.239 0.028193 0.0249 0.3127 0.7429 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 C24 mock treatment -0.014 -0.19228 -0.1672 0.2 -0.02637 -0.0226 0.258 0.047193 0.0416 -0.0855 -0.4922 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D01 compound treatment 1.521 1.3427 0.9358 1.323 1.0966 0.8126 1.766 1.5552 1.0059 1.5902 0.9962 1864024 Neuro1_000419 [O-][N+](=O)c1ccc(cc1)c2nc(Nc3ccc(cc3)N4CCOCC4)c5ccccc5n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D02 compound treatment 4.113 3.9347 1.4005 3.292 3.0656 1.2669 3.168 2.9572 1.2955 2.288 0.9991 1736515 Neuro1_000420 C(Nc1nc(nc2ccccc12)N3CCOCC3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D03 compound treatment 0.566 0.38772 0.3372 0.798 0.57163 0.4889 0.73 0.51919 0.4578 0.7412 0.9885 1403547 Neuro1_000421 Clc1ccc(cc1)c2nc(N(CC=C)CC=C)c3ccccc3n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D04 compound treatment -0.814 -0.99228 -0.863 -1.167 -1.3934 -1.1916 -0.41 -0.62081 -0.5474 -1.5023 -0.957 3652877 Neuro1_000422 Ic1ccc(Nc2nc(nc3ccccc23)c4cccnc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D05 compound treatment 2.419 2.2407 1.1687 0.107 -0.11937 -0.1021 -0.322 -0.53281 -0.4698 0.3446 0.2727 3652878 Neuro1_000423 COCCNc1nc(nc2ccccc12)c3ccc(cc3)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D06 compound treatment 2.125 1.9467 1.1059 2.562 2.3356 1.1522 2.441 2.2302 1.172 1.9804 0.9997 1382426 Neuro1_000424 C(Nc1nc(nc2ccccc12)N3CCN(CC3)c4ccccc4)c5ccco5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D07 compound treatment 1.595 1.4167 0.9605 0.938 0.71163 0.6086 1.439 1.2282 0.8956 1.423 0.9831 3652879 Neuro1_000425 [O-][N+](=O)c1ccc(cc1)c2nc(Nc3cccc(c3)C(F)(F)F)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D08 compound treatment 1.463 1.2847 0.9155 1.143 0.91663 0.7337 1.5 1.2892 0.9182 1.4823 0.9949 1875932 Neuro1_000426 Cc1ccc(cc1)c2nc(Nc3cccc(c3)[N+](=O)[O-])c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D09 compound treatment 0.31 0.13172 0.1146 1.427 1.2006 0.8532 -0.069 -0.27981 -0.2467 0.4163 0.4649 3652880 Neuro1_000427 CC(=O)c1cccc(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D10 compound treatment -0.033 -0.21128 -0.1838 0.418 0.19163 0.1639 -0.009 -0.21981 -0.1938 -0.1234 -0.3937 3652881 Neuro1_000428 CC(=O)c1cccc(Nc2nc(nc3ccccc23)c4ccc(C)cc4)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D11 compound treatment -0.53 -0.70828 -0.616 -0.138 -0.36437 -0.3116 0.007 -0.20381 -0.1797 -0.6393 -0.8962 1864075 Neuro1_000429 CCN1CCN(CC1)c2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D12 compound treatment 0.542 0.36372 0.3163 -0.759 -0.98537 -0.8427 0.629 0.41819 0.3687 -0.091 -0.0936 1698173 Neuro1_000430 Cc1cccc(c1)c2nc(Nc3ccccc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D13 compound treatment -0.599 -0.77728 -0.676 -0.829 -1.0554 -0.9026 -0.236 -0.44681 -0.3939 -1.1388 -0.9534 1864064 Neuro1_000431 CN(Cc1ccccc1)c2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D14 compound treatment 1.183 1.0047 0.8035 0.419 0.19263 0.1647 0.333 0.12219 0.1077 0.6212 0.7509 1722222 Neuro1_000432 Cc1ccc(cc1)c2nc(NCc3ccco3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D15 compound treatment 2.656 2.4777 1.2126 -0.872 -1.0984 -0.9393 1.781 1.5702 1.0104 0.7411 0.4035 1864048 Neuro1_000433 CC(Nc1nc(nc2ccccc12)c3ccc(cc3)[N+](=O)[O-])c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D16 compound treatment -0.773 -0.95128 -0.8273 -0.749 -0.97537 -0.8342 -0.556 -0.76681 -0.6761 -1.3496 -0.9956 1346578 Neuro1_000434 CC(C)Oc1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D17 compound treatment -1.453 -1.6313 -1.4187 0.396 0.16963 0.1451 1.037 0.82619 0.7157 -0.3221 -0.2019 1864074 Neuro1_000435 CN1CCN(CC1)c2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D18 compound treatment 0.169 -0.0092825 -0.0081 0.085 -0.14137 -0.1209 -0.041 -0.25181 -0.222 -0.2026 -0.8012 3652882 Neuro1_000436 CCCCOc1ccccc1Nc2ncnc3ccc(Br)cc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D19 compound treatment 3.593 3.4147 1.3457 3.771 3.5446 1.3249 4.055 3.8442 1.4022 2.3515 0.9997 1698013 Neuro1_000437 COC(=O)c1ccc(Nc2nc(nc3ccccc23)c4ccccc4Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D20 compound treatment 0.202 0.023718 0.0206 -0.122 -0.34837 -0.2979 0.152 -0.058807 -0.0518 -0.19 -0.627 3652883 Neuro1_000438 CCCCOc1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D21 compound treatment 1.594 1.4157 0.9602 0.348 0.12163 0.104 1.763 1.5522 1.005 1.1947 0.8571 3652884 Neuro1_000439 CC(=O)c1cccc(Nc2nc(nc3ccccc23)c4ccccc4Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D22 compound treatment 0.967 0.78872 0.686 3.174 2.9476 1.2508 1.893 1.6822 1.0425 1.7201 0.9735 3652885 Neuro1_000440 CCOc1ccc(Nc2nc(N3CCN(C)CC3)c4ccccc4n2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D23 mock treatment 0.253 0.074718 0.065 0.133 -0.09337 -0.0799 0.532 0.32119 0.2832 0.1549 0.5141 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 D24 mock treatment 0.553 0.37472 0.3259 0.299 0.07263 0.0621 0.58 0.36919 0.3255 0.412 0.8863 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E01 compound treatment 0.693 0.51472 0.4477 0.892 0.66563 0.5693 1.009 0.79819 0.7007 0.9917 0.9841 1476399 Neuro1_000441 COc1ccc(Nc2nc(nc3ccccc23)c4cccnc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E02 compound treatment -0.961 -1.1393 -0.9908 -0.906 -1.1324 -0.9684 -1.124 -1.3348 -1.1769 -1.8107 -0.996 1934925 Neuro1_000442 C/C(=N\Nc1nc(nc2ccccc12)c3ccc(C)cc3)/c4cccc(c4)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E03 compound treatment 3.188 3.0097 1.2947 4.899 4.6726 1.4279 0.967 0.75619 0.6667 1.9568 0.9595 1331650 Neuro1_000443 Brc1ccc(cc1)c2nc(NCc3ccccc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E04 compound treatment -1.295 -1.4733 -1.2813 -1.077 -1.3034 -1.1147 -1.307 -1.5178 -1.3382 -2.156 -0.9971 3652886 Neuro1_000444 C/C(=N\Nc1nc(nc2ccccc12)c3ccc(C)cc3)/c4ccc(Cl)c(Cl)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E05 compound treatment -0.589 -0.76728 -0.6673 -0.006 -0.23237 -0.1987 -0.211 -0.42181 -0.3719 -0.7147 -0.9054 3652888 Neuro1_000445 Oc1ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E06 compound treatment 0.483 0.30472 0.265 1.75 1.5236 0.9612 1.529 1.3182 0.9286 1.2441 0.9131 3652890 Neuro1_000446 Cc1ccc(cc1)c2nc(Nc3cccc(F)c3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E07 compound treatment 2.987 2.8087 1.266 3.414 3.1876 1.2828 2.551 2.3402 1.1936 2.1607 0.9995 1651398 Neuro1_000447 Fc1ccc(Nc2nc(nc3ccccc23)c4ccc(Br)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E08 compound treatment -1.366 -1.5443 -1.3431 -2.122 -2.3484 -2.0084 -1.523 -1.7338 -1.5287 -2.8175 -0.9855 1935777 Neuro1_000448 Cc1ccc(cc1)c2nc(N/N=C/c3ccccc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E09 compound treatment -4.534 -4.7123 -4.0983 -4.488 -4.7144 -4.0318 -4.127 -4.3378 -3.8246 -6.9021 -0.9996 3652891 Neuro1_000449 NNc1nc(nc2ccccc12)c3ccc(Br)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E10 compound treatment 1.0 0.82172 0.7147 1.556 1.3296 0.8994 1.323 1.1122 0.8496 1.4224 0.9955 1431459 Neuro1_000450 Clc1ccccc1Nc2ncnc3ccc(Br)cc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E11 compound treatment 0.367 0.18872 0.1641 0.748 0.52163 0.4461 0.328 0.11719 0.1033 0.412 0.8469 1523927 Neuro1_000451 Clc1ccccc1c2nc(NCc3ccccc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E12 compound treatment 0.601 0.42272 0.3676 0.794 0.56763 0.4854 0.377 0.16619 0.1465 0.5771 0.9214 1941178 Neuro1_000452 [O-][N+](=O)c1cccc(Nc2ncnc3ccc(Br)cc23)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E13 compound treatment -1.333 -1.5113 -1.3144 -1.667 -1.8934 -1.6193 -0.892 -1.1028 -0.9723 -2.2551 -0.98 1565218 Neuro1_000453 Clc1ccccc1c2nc(N3CCCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E14 compound treatment 0.333 0.15472 0.1346 0.423 0.19663 0.1682 0.522 0.31119 0.2744 0.3332 0.9552 1305930 Neuro1_000454 OCC(Nc1ncnc2ccc(Br)cc12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E15 compound treatment -0.038 -0.21628 -0.1881 0.662 0.43563 0.3726 0.409 0.19819 0.1747 0.2074 0.4583 1345839 Neuro1_000455 Oc1ccccc1c2nc(N3CCCCCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E16 compound treatment -0.127 -0.30528 -0.2655 -0.251 -0.47737 -0.4083 0.016 -0.19481 -0.1718 -0.4882 -0.9453 1137633 Neuro1_000456 CCN1CCN(CC1)c2nc(nc3ccccc23)c4ccc(Cl)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E17 compound treatment -0.053 -0.23128 -0.2011 0.197 -0.02937 -0.0251 0.396 0.18519 0.1633 -0.0364 -0.1397 1164201 Neuro1_000457 Clc1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E18 compound treatment 0.333 0.15472 0.1346 0.615 0.38863 0.3324 0.661 0.45019 0.3969 0.4987 0.9324 3652892 Neuro1_000458 C1CCCN(CC1)c2nc(/C=C/c3ccccc3)nc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E19 compound treatment 0.582 0.40372 0.3511 0.737 0.51063 0.4367 0.765 0.55419 0.4886 0.737 0.9912 1711587 Neuro1_000459 Cc1c(Cl)cccc1Nc2ncnc3ccc(Br)cc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E20 compound treatment -2.486 -2.6643 -2.3172 -2.921 -3.1474 -2.6917 -2.896 -3.1068 -2.7392 -4.4734 -0.9973 3652894 Neuro1_000460 CCC1CCCCN1c2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E21 compound treatment -0.719 -0.89728 -0.7804 -0.812 -1.0384 -0.888 -0.718 -0.92881 -0.8189 -1.4361 -0.9986 1358947 Neuro1_000461 Cc1ccc(Nc2nc(nc3ccccc23)c4ccccc4O)c(C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E22 compound treatment -0.104 -0.28228 -0.2455 0.364 0.13763 0.1177 0.579 0.36819 0.3246 0.1136 0.2682 1316921 Neuro1_000462 CC(C)(C)c1ccc(cc1)c2nc(N3CCOCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E23 mock treatment 0.301 0.12272 0.1067 0.44 0.21363 0.1827 0.174 -0.036807 -0.0325 0.1484 0.6931 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 E24 mock treatment 0.4 0.22172 0.1928 0.642 0.41563 0.3555 0.443 0.23219 0.2047 0.4347 0.9592 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F01 compound treatment 0.833 0.65472 0.5694 0.727 0.50063 0.4281 0.973 0.76219 0.672 0.9639 0.9842 1667500 Neuro1_000463 COc1ccc(Cl)cc1Nc2nc(nc3ccccc23)c4ccc(Cl)cc4Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F02 compound treatment 1.588 1.4097 0.9583 0.811 0.58463 0.5 1.403 1.1922 0.8818 1.351 0.9685 1461219 Neuro1_000464 Fc1ccccc1Nc2nc(N3CCOCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F03 compound treatment -0.02 -0.19828 -0.1724 -0.129 -0.35537 -0.3039 0.191 -0.019807 -0.0175 -0.2851 -0.8149 1864063 Neuro1_000465 CN(C1CCCCC1)c2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F04 compound treatment 4.861 4.6827 1.4642 3.131 2.9046 1.2448 7.109 6.8982 1.6063 2.4914 0.9947 1609272 Neuro1_000466 COc1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F05 compound treatment 1.573 1.3947 0.9533 0.93 0.70363 0.6018 0.561 0.35019 0.3088 1.0761 0.9206 1731031 Neuro1_000467 C(Cc1ccccc1)Nc2nc(nc3ccccc23)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F06 compound treatment 0.575 0.39672 0.345 3.626 3.3996 1.3085 0.654 0.44319 0.3908 1.1803 0.838 1165915 Neuro1_000468 CCOC(=O)c1cccc(Nc2ncnc3ccccc23)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F07 compound treatment 1.11 0.93172 0.7698 1.678 1.4516 0.9392 2.385 2.1742 1.1606 1.6567 0.9863 1654363 Neuro1_000469 Cc1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F08 compound treatment 1.104 0.92572 0.7669 1.639 1.4126 0.9268 1.24 1.0292 0.8141 1.4479 0.9968 1875933 Neuro1_000470 Cc1cccc(c1)c2nc(Nc3cccc(c3)[N+](=O)[O-])c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F09 compound treatment 0.41 0.23172 0.2015 0.996 0.76963 0.6582 0.147 -0.063807 -0.0563 0.4639 0.6717 1692238 Neuro1_000471 CCOc1ccc(Nc2nc(NCc3ccccc3)c4ccccc4n2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F10 compound treatment -0.467 -0.64528 -0.5612 0.555 0.32863 0.2811 0.743 0.53219 0.4692 0.1092 0.1393 1663781 Neuro1_000472 CC1CN(CC(C)O1)c2nc(nc3ccccc23)c4ccc(C)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F11 compound treatment 0.505 0.32672 0.2842 -0.292 -0.51837 -0.4433 -0.444 -0.65481 -0.5773 -0.4252 -0.5442 1864073 Neuro1_000473 CC1CN(CC(C)O1)c2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F12 compound treatment 1.132 0.95372 0.7802 1.103 0.87663 0.7145 1.362 1.1512 0.8656 1.3626 0.9969 1197549 Neuro1_000474 Cc1cccc(c1)c2nc(NCCN3CCOCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F13 compound treatment -0.349 -0.52728 -0.4586 1.495 1.2686 0.8781 0.5 0.28919 0.255 0.3894 0.3807 1864050 Neuro1_000475 [O-][N+](=O)c1ccc(cc1)c2nc(NCCc3ccccc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F14 compound treatment 3.264 3.0857 1.3049 4.06 3.8336 1.3552 4.248 4.0372 1.4212 2.3563 0.9994 1123686 Neuro1_000476 O=C(Oc1cccc(Nc2ncnc3ccccc23)c1)c4cccnc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F15 compound treatment 0.708 0.52972 0.4607 1.936 1.7096 1.0134 1.457 1.2462 0.9024 1.3721 0.9575 1863996 Neuro1_000477 [O-][N+](=O)c1cccc(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F16 compound treatment 1.614 1.4357 0.9667 1.938 1.7116 1.0139 2.273 2.0622 1.1365 1.7997 0.9976 1983310 Neuro1_000478 C(CNc1ncnc2ccccc12)CNc3ncnc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F17 compound treatment 0.439 0.26072 0.2267 -0.094 -0.32037 -0.274 0.582 0.37119 0.3273 0.1617 0.3345 1974998 Neuro1_000479 COCCNc1nc(nc2ccccc12)c3ccc(cc3)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F18 compound treatment 1.33 1.1517 0.8654 2.726 2.4996 1.1815 2.392 2.1812 1.162 1.8526 0.991 1209891 Neuro1_000480 CN(C1CCN(C)CC1)c2ncnc3ccc(Br)cc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F19 compound treatment 1.16 0.98172 0.7931 1.885 1.6586 0.9997 2.378 2.1672 1.1591 1.7043 0.9886 1420188 Neuro1_000481 Cc1ccccc1Nc2nc(nc3ccccc23)c4ccccc4Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F20 compound treatment -0.236 -0.41428 -0.3603 -0.806 -1.0324 -0.8829 -0.087 -0.29781 -0.2626 -0.8694 -0.879 1637647 Neuro1_000482 Cc1ccc(Nc2ncnc3ccc(Br)cc23)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F21 compound treatment 3.931 3.7527 1.3825 4.721 4.4946 1.414 4.277 4.0662 1.4239 2.4367 0.9999 1665278 Neuro1_000483 Clc1ccccc1c2nc(Nc3ccc(I)cc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F22 compound treatment 2.017 1.8387 1.0801 2.908 2.6816 1.2114 2.356 2.1452 1.1545 1.9895 0.9989 3652895 Neuro1_000484 CC(=C)CN1CCN(CC1)c2nc(NCc3ccco3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F23 mock treatment 0.435 0.25672 0.2233 0.264 0.03763 0.0322 0.542 0.33119 0.292 0.3161 0.8566 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 F24 mock treatment 0.631 0.45272 0.3937 0.421 0.19463 0.1665 0.455 0.24419 0.2153 0.4477 0.9354 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G01 compound treatment -0.395 -0.57328 -0.4986 -0.794 -1.0204 -0.8726 -1.243 -1.4538 -1.2818 -1.5317 -0.9404 3652896 Neuro1_000485 COc1ccc(/C=N/Nc2nc(nc3ccccc23)c4cccnc4)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G02 compound treatment 0.585 0.40672 0.3537 0.483 0.25663 0.2195 0.234 0.023193 0.0204 0.3427 0.8224 1935032 Neuro1_000486 Cc1ccc(cc1)c2nc(N/N=C/c3ccncc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G03 compound treatment -0.495 -0.67328 -0.5856 0.286 0.05963 0.051 -1.133 -1.3438 -1.1848 -0.9927 -0.7506 1580403 Neuro1_000487 OCCNc1nc(nc2ccccc12)c3ccc(Br)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G04 compound treatment -0.975 -1.1533 -1.003 -0.579 -0.80537 -0.6888 -1.128 -1.3388 -1.1804 -1.6583 -0.9782 1487118 Neuro1_000488 Cc1cc(C)n(n1)c2nc(nc3ccccc23)c4ccc(C)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G05 compound treatment 0.565 0.38672 0.3363 1.058 0.83163 0.692 1.21 0.99919 0.8006 1.0559 0.951 3652898 Neuro1_000489 COc1cc(/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G06 compound treatment 0.711 0.53272 0.4633 1.947 1.7206 1.0163 1.195 0.98419 0.7937 1.3125 0.9579 1935415 Neuro1_000490 CN(C)c1ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(C)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G07 compound treatment 1.106 0.92772 0.7679 0.629 0.40263 0.3443 1.025 0.81419 0.7094 1.0517 0.9555 1639473 Neuro1_000491 Clc1cccc(Nc2nc(nc3ccccc23)c4ccc(Br)cc4)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G08 compound treatment 1.153 0.97472 0.7899 0.878 0.65163 0.5573 0.925 0.71419 0.6297 1.1413 0.9893 1935724 Neuro1_000492 COc1ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(C)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G09 compound treatment 0.049 -0.12928 -0.1124 -0.288 -0.51437 -0.4399 -1.42 -1.6308 -1.4379 -1.149 -0.762 1626806 Neuro1_000493 CCN(CC)c1nc(nc2ccccc12)c3ccc(Br)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G10 compound treatment 2.267 2.0887 1.1375 2.329 2.1026 1.1061 1.171 0.96019 0.7826 1.7471 0.9876 1617513 Neuro1_000494 CSCCC(Nc1ncnc2ccc(Br)cc12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G11 compound treatment -1.605 -1.7833 -1.5509 -1.572 -1.7984 -1.538 -1.904 -2.1148 -1.8646 -2.8599 -0.9958 1726213 Neuro1_000495 Clc1ccccc1Nc2nc(nc3ccccc23)c4ccccc4Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G12 compound treatment -0.193 -0.37128 -0.3229 -0.065 -0.29137 -0.2492 -0.25 -0.46081 -0.4063 -0.5649 -0.9812 1171304 Neuro1_000496 CCOC(=O)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G13 compound treatment 0.62 0.44172 0.3842 0.06 -0.16637 -0.1423 1.341 1.1302 0.857 0.6345 0.6679 1733773 Neuro1_000497 COc1ccc(Nc2nc(nc3ccccc23)c4ccncc4)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G14 compound treatment 0.185 0.0067175 0.0058 0.333 0.10663 0.0912 0.667 0.45619 0.4022 0.2882 0.6988 1263689 Neuro1_000498 Brc1ccc2ncnc(NCc3ccccc3)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G15 compound treatment 0.05 -0.12828 -0.1116 0.838 0.61163 0.5231 0.673 0.46219 0.4075 0.4729 0.7032 1925712 Neuro1_000499 Brc1ccc(cc1)c2nc(NCCCN3CCOCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G16 compound treatment -0.602 -0.78028 -0.6786 0.11 -0.11637 -0.0995 -0.364 -0.57481 -0.5068 -0.7419 -0.8699 1233473 Neuro1_000500 Clc1ccc(cc1)c2nc(NCc3ccco3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G17 compound treatment 1.129 0.95072 0.7787 1.029 0.80263 0.677 1.146 0.93519 0.7707 1.2854 0.9981 1203567 Neuro1_000501 CC(C)CC(Nc1ncnc2ccc(Br)cc12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G18 compound treatment -0.11 -0.28828 -0.2507 1.69 1.4636 0.943 0.382 0.17119 0.1509 0.4868 0.4931 3652900 Neuro1_000502 CC1CCN(CC1)c2nc(/C=C/c3ccccc3)nc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G19 compound treatment 0.309 0.13072 0.1137 0.729 0.50263 0.4299 0.581 0.37019 0.3264 0.5023 0.9106 1941232 Neuro1_000503 FC(F)(F)c1cccc(Nc2ncnc3ccc(Br)cc23)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G20 compound treatment 0.26 0.081718 0.0711 -0.246 -0.47237 -0.404 -0.255 -0.46581 -0.4107 -0.4293 -0.7396 1558452 Neuro1_000504 Clc1ccc(c(Cl)c1)c2nc(NCc3ccco3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G21 compound treatment -0.042 -0.22028 -0.1916 0.339 0.11263 0.0963 0.325 0.11419 0.1007 0.0031 0.0132 1278774 Neuro1_000505 Oc1ccccc1c2nc(Nc3cccc(F)c3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G22 compound treatment 1.368 1.1897 0.8802 2.978 2.7516 1.2222 1.898 1.6872 1.0439 1.8166 0.9913 1864051 Neuro1_000506 [O-][N+](=O)c1ccc(cc1)c2nc(NCc3cccnc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G23 mock treatment 0.342 0.16372 0.1424 0.503 0.27663 0.2366 0.831 0.62019 0.5468 0.5345 0.8725 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 G24 mock treatment 0.113 -0.065282 -0.0568 0.467 0.24063 0.2058 0.048 -0.16281 -0.1435 0.0032 0.0123 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H01 compound treatment 1.379 1.2007 0.8845 -0.062 -0.28837 -0.2466 0.0 -0.21081 -0.1859 0.2609 0.2785 3652902 Neuro1_000507 CC(=O)c1cccc(Nc2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-])c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H02 compound treatment 2.867 2.6887 1.2476 2.092 1.8656 1.0528 2.143 1.9322 1.1067 1.9671 0.9974 1413336 Neuro1_000508 Clc1ccccc1Nc2nc(NCc3ccco3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H03 compound treatment 2.487 2.3087 1.1818 0.079 -0.14737 -0.126 2.184 1.9732 1.1164 1.2541 0.7691 1155824 Neuro1_000509 CC1CN(CC(C)O1)c2nc(nc3ccccc23)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H04 compound treatment -0.577 -0.75528 -0.6569 -1.476 -1.7024 -1.4559 -0.156 -0.36681 -0.3234 -1.4065 -0.8631 1392884 Neuro1_000510 CN1CCN(CC1)c2nc(N3CCOCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H05 compound treatment 0.035 -0.14328 -0.1246 -0.386 -0.61237 -0.5237 0.068 -0.14281 -0.1259 -0.447 -0.8085 1864023 Neuro1_000511 Cc1cc(Cl)ccc1Nc2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H06 compound treatment 0.5 0.32172 0.2798 0.602 0.37563 0.3212 0.643 0.43219 0.3811 0.567 0.992 1864032 Neuro1_000512 COc1ccccc1Nc2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H07 compound treatment 0.721 0.54272 0.472 0.752 0.52563 0.4495 0.829 0.61819 0.545 0.8467 0.9965 1411828 Neuro1_000513 Clc1ccc(cc1)c2nc(Nc3ccc4OCCOc4c3)c5ccccc5n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H08 compound treatment 0.831 0.65272 0.5677 1.286 1.0596 0.7973 1.383 1.1722 0.8739 1.2927 0.9851 1556370 Neuro1_000514 CN(C1CCN(C)CC1)c2nc(nc3ccccc23)c4ccc(C)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H09 compound treatment -0.132 -0.31028 -0.2699 -0.253 -0.47937 -0.41 -0.135 -0.34581 -0.3049 -0.5685 -0.9839 1224552 Neuro1_000515 Cc1cccc(Nc2nc(NCc3ccco3)c4ccccc4n2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H10 compound treatment -0.403 -0.58128 -0.5055 0.897 0.67063 0.5735 -0.028 -0.23881 -0.2106 -0.0823 -0.1038 3118214 Neuro1_000516 Cc1cccc(c1)c2nc(NCCCN3CCOCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H11 compound treatment -0.009 -0.18728 -0.1629 0.546 0.31963 0.2734 0.744 0.53319 0.4701 0.3352 0.5905 1864067 Neuro1_000517 [O-][N+](=O)c1ccc(cc1)c2nc(N3CCCCCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H12 compound treatment -0.673 -0.85128 -0.7404 -0.471 -0.69737 -0.5964 -0.189 -0.39981 -0.3525 -0.9753 -0.9619 1166424 Neuro1_000518 Cc1cccc(c1)c2nc(NCc3ccco3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H13 compound treatment -0.378 -0.55628 -0.4838 -0.328 -0.55437 -0.4741 -0.299 -0.50981 -0.4495 -0.8126 -0.9995 1864035 Neuro1_000519 CCOc1ccccc1Nc2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H14 compound treatment 2.2 2.0217 1.1229 2.2 1.9736 1.0779 1.115 0.90419 0.7556 1.7069 0.9865 1440212 Neuro1_000520 Clc1ccccc1C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H15 compound treatment -0.208 -0.38628 -0.336 -0.5 -0.72637 -0.6212 -0.652 -0.86281 -0.7607 -0.9918 -0.9555 1864072 Neuro1_000521 [O-][N+](=O)c1ccc(cc1)c2nc(N3CCOCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H16 compound treatment -0.229 -0.40728 -0.3542 -2.115 -2.3414 -2.0024 -1.374 -1.5848 -1.3973 -2.1673 -0.8784 1317715 Neuro1_000522 Cc1ccccc1Nc2nc(N3CCOCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H17 compound treatment -1.058 -1.2363 -1.0752 -0.649 -0.87537 -0.7486 -1.633 -1.8438 -1.6257 -1.9916 -0.9539 1718575 Neuro1_000523 CC(C)(C)c1ccc(cc1)c2nc(NCc3ccco3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H18 compound treatment 0.621 0.44272 0.385 1.89 1.6636 1.0011 1.158 0.94719 0.7764 1.2485 0.9429 1423155 Neuro1_000524 CCCOC(=O)c1cccc(Nc2ncnc3ccc(Br)cc23)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H19 compound treatment 0.557 0.37872 0.3294 0.934 0.70763 0.6052 0.367 0.15619 0.1377 0.6191 0.8811 3652903 Neuro1_000525 CCC(CC)c1nc(Nc2cccc(c2)C(=O)C)c3ccccc3n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H20 compound treatment 0.858 0.67972 0.5912 1.208 0.98163 0.7636 0.821 0.61019 0.538 1.0928 0.9886 3652904 Neuro1_000526 Oc1ccccc1c2nc(Nc3cccc(Cl)c3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H21 compound treatment 1.79 1.6117 1.0199 2.634 2.4076 1.1653 2.714 2.5032 1.2235 1.968 0.9972 1520301 Neuro1_000527 CCCOC(=O)c1ccc(Nc2nc(nc3ccccc23)c4ccccc4Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H22 compound treatment -0.517 -0.69528 -0.6047 1.052 0.82563 0.6889 1.419 1.2082 0.888 0.5613 0.4398 3652905 Neuro1_000528 Cc1ccc(C)c(Nc2nc(NCC3CCCO3)c4ccccc4n2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H23 mock treatment 0.11 -0.068282 -0.0594 -0.055 -0.28137 -0.2406 -0.342 -0.55281 -0.4874 -0.4546 -0.8314 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 H24 mock treatment 0.412 0.23372 0.2033 0.267 0.04063 0.0347 0.828 0.61719 0.5442 0.4516 0.776 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I01 compound treatment 0.672 0.49372 0.4294 0.982 0.75563 0.6462 -0.406 -0.61681 -0.5438 0.307 0.324 1333707 Neuro1_000529 CCN1CCN(CC1)c2ccc(Nc3nc(C)nc4cc(Cl)ccc34)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I02 compound treatment 2.115 1.9367 1.1036 0.481 0.25463 0.2178 4.144 3.9332 1.4111 1.5776 0.8742 1304777 Neuro1_000530 COc1ccc(Nc2nc(nc3ccccc23)c4ccc(C)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I03 compound treatment 0.775 0.59672 0.519 0.527 0.30063 0.2571 0.455 0.24419 0.2153 0.5724 0.9263 3652906 Neuro1_000531 Clc1ccccc1Nc2nc(nc3ccccc23)c4ccc(Br)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I04 compound treatment -0.058 -0.23628 -0.2055 -0.367 -0.59337 -0.5075 0.309 0.098193 0.0866 -0.3616 -0.6524 3652907 Neuro1_000532 CCCCCOc1ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(C)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I05 compound treatment -0.813 -0.99128 -0.8621 -0.216 -0.44237 -0.3783 -1.137 -1.3478 -1.1883 -1.4023 -0.9249 3652909 Neuro1_000533 COc1cccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I06 compound treatment -0.019 -0.19728 -0.1716 0.157 -0.06937 -0.0593 -0.13 -0.34081 -0.3005 -0.3068 -0.8739 1935362 Neuro1_000534 Cc1ccc(cc1)c2nc(N/N=C/c3cccc(c3)[N+](=O)[O-])c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I07 compound treatment 2.554 2.3757 1.1943 2.189 1.9626 1.0754 2.567 2.3562 1.1967 2.0014 0.9988 1724591 Neuro1_000535 Brc1ccc(cc1)c2nc(Nc3ccccc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I08 compound treatment -0.164 -0.34228 -0.2977 -1.207 -1.4334 -1.2258 -0.177 -0.38781 -0.3419 -1.077 -0.824 1935729 Neuro1_000536 COc1ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(C)cc4)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I09 compound treatment -1.876 -2.0543 -1.7866 -1.495 -1.7214 -1.4722 -1.766 -1.9768 -1.7429 -2.8877 -0.9965 3652911 Neuro1_000537 Fc1ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I10 compound treatment 1.849 1.6707 1.0364 2.198 1.9716 1.0775 1.897 1.6862 1.0436 1.823 0.9999 1473263 Neuro1_000538 Cc1ccccc1Nc2ncnc3ccc(Br)cc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I11 compound treatment -1.858 -2.0363 -1.771 -1.24 -1.4664 -1.2541 -1.81 -2.0208 -1.7817 -2.7752 -0.9884 1589310 Neuro1_000539 CN1CCN(CC1)c2nc(nc3ccccc23)c4ccc(Cl)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I12 compound treatment 0.244 0.065718 0.0572 0.065 -0.16137 -0.138 0.121 -0.089807 -0.0792 -0.0924 -0.5465 1411301 Neuro1_000540 Cc1cccc(Nc2ncnc3ccc(Br)cc23)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I13 compound treatment -0.493 -0.67128 -0.5838 -0.069 -0.29537 -0.2526 -0.133 -0.34381 -0.3031 -0.6579 -0.9337 1928846 Neuro1_000541 FC(F)(F)c1cccc(Nc2nc(nc3ccccc23)c4ccncc4)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I14 compound treatment 1.271 1.0927 0.8414 0.567 0.34063 0.2913 2.638 2.4272 1.2099 1.3525 0.9003 1560672 Neuro1_000542 COc1ccccc1Nc2ncnc3ccc(Br)cc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I15 compound treatment 0.5 0.32172 0.2798 0.343 0.11663 0.0997 0.63 0.41919 0.3696 0.4325 0.9122 1553258 Neuro1_000543 CN1CCN(CC1)c2nc(nc3ccccc23)c4ccccc4O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I16 compound treatment 0.263 0.084718 0.0737 1.181 0.95463 0.7514 1.559 1.3482 0.9391 1.0185 0.8453 1219300 Neuro1_000544 CC1CN(CC(C)O1)c2nc(nc3ccccc23)c4ccc(Cl)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I17 compound treatment 0.863 0.68472 0.5955 1.434 1.2076 0.8559 1.708 1.4972 0.9881 1.4084 0.9805 1566980 Neuro1_000545 Cc1cccc(C)c1Nc2ncnc3ccc(Br)cc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I18 compound treatment -0.018 -0.19628 -0.1707 0.205 -0.02137 -0.0183 0.225 0.014193 0.0125 -0.1019 -0.5919 3652913 Neuro1_000546 C1CN(CCO1)c2nc(/C=C/c3ccccc3)nc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I19 compound treatment 2.453 2.2747 1.1753 2.175 1.9486 1.0722 2.173 1.9622 1.1138 1.9407 0.9993 1715482 Neuro1_000547 COC(=O)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I20 compound treatment -1.446 -1.6243 -1.4127 -1.283 -1.5094 -1.2908 -1.057 -1.2678 -1.1178 -2.2062 -0.9955 1864065 Neuro1_000548 [O-][N+](=O)c1ccc(cc1)c2nc(N3CCCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I21 compound treatment 0.264 0.085718 0.0745 0.66 0.43363 0.3708 0.433 0.22219 0.1959 0.3703 0.8692 3652915 Neuro1_000549 CCOc1ccc(Nc2nc(N)c3ccccc3n2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I22 compound treatment -1.175 -1.3533 -1.177 -1.2 -1.4264 -1.2199 -1.366 -1.5768 -1.3902 -2.1865 -0.9973 1864070 Neuro1_000550 CC1CCN(CC1)c2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I23 mock treatment 0.667 0.48872 0.425 0.807 0.58063 0.4966 0.634 0.42319 0.3731 0.7475 0.9932 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 I24 mock treatment 0.422 0.24372 0.212 0.469 0.24263 0.2075 0.376 0.16519 0.1456 0.3263 0.9873 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J01 compound treatment 0.126 -0.052282 -0.0455 0.543 0.31663 0.2708 0.416 0.20519 0.1809 0.2345 0.7133 3652916 Neuro1_000551 COCCCNc1nc(nc2ccccc12)c3ccc(Cl)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J02 compound treatment 2.988 2.8097 1.2661 3.313 3.0866 1.2697 3.664 3.4532 1.3596 2.2491 0.9994 1610139 Neuro1_000552 C(Nc1nc(nc2ccccc12)N3CCN(Cc4ccccc4)CC3)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J03 compound treatment 2.024 1.8457 1.0818 2.231 2.0046 1.0849 1.571 1.3602 0.9432 1.7955 0.998 1864038 Neuro1_000553 CN(C)c1ccc(Nc2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-])cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J04 compound treatment 2.604 2.4257 1.2034 2.755 2.5286 1.1864 8.515 8.3042 1.661 2.3387 0.987 1691758 Neuro1_000554 Fc1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J05 compound treatment 1.522 1.3437 0.9362 1.651 1.4246 0.9307 0.362 0.15119 0.1333 1.1548 0.8704 3652917 Neuro1_000555 OCCCNc1nc(nc2ccccc12)c3ccc(cc3)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J06 compound treatment 1.733 1.5547 1.0033 3.43 3.2036 1.2848 3.577 3.3662 1.3493 2.1001 0.9924 1347171 Neuro1_000556 Cc1ccc(cc1)c2nc(Nc3ccc(cc3)C(=O)O)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J07 compound treatment 2.477 2.2987 1.1799 2.486 2.2596 1.1377 2.15 1.9392 1.1084 1.978 0.9997 1387715 Neuro1_000557 C(Nc1nc(nc2ccccc12)N3CCN(Cc4ccccc4)CC3)c5ccco5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J08 compound treatment 0.548 0.36972 0.3215 0.626 0.39963 0.3418 0.921 0.71019 0.6262 0.7445 0.9514 1259981 Neuro1_000558 Cc1ccc(cc1)c2nc(Nc3ccc(O)cc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J09 compound treatment -0.054 -0.23228 -0.202 0.774 0.54763 0.4683 0.094 -0.11681 -0.103 0.0943 0.1812 1864055 Neuro1_000559 CN(C)CCNc1nc(nc2ccccc12)c3ccc(cc3)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J10 compound treatment 2.146 1.9677 1.1107 1.93 1.7036 1.0118 2.131 1.9202 1.1038 1.8628 0.9991 1386535 Neuro1_000560 Cc1cccc(c1)c2nc(Nc3ccc(O)cc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J11 compound treatment 3.426 3.2477 1.3257 1.321 1.0946 0.8118 3.0 2.7892 1.2706 1.9676 0.9801 1864019 Neuro1_000561 Cc1ccc(Nc2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-])cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J12 compound treatment 0.041 -0.13728 -0.1194 0.429 0.20263 0.1733 0.503 0.29219 0.2576 0.1799 0.5407 1252547 Neuro1_000562 Cc1ccc(cc1)c2nc(Nc3cccc(O)c3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J13 compound treatment -1.341 -1.5193 -1.3213 -1.5 -1.7264 -1.4764 -1.344 -1.5548 -1.3708 -2.4067 -0.9989 1864062 Neuro1_000563 [O-][N+](=O)c1ccc(cc1)c2nc(N(CC=C)CC=C)c3ccccc3n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J14 compound treatment 0.783 0.60472 0.5259 0.862 0.63563 0.5436 1.19 0.97919 0.7914 1.0744 0.9814 1517067 Neuro1_000564 Oc1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J15 compound treatment 4.22 4.0417 1.4106 4.442 4.2156 1.3907 4.136 3.9252 1.4104 2.4316 1.0 1864042 Neuro1_000565 OC(=O)c1ccc(Nc2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-])cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J16 compound treatment 2.731 2.5527 1.2254 1.685 1.4586 0.9414 3.569 3.3582 1.3483 2.0295 0.9896 1121498 Neuro1_000566 COc1ccc(Nc2nc(NCc3ccccc3)c4ccccc4n2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J17 compound treatment 1.58 1.4017 0.9556 2.149 1.9226 1.0662 1.19 0.97919 0.7914 1.6243 0.9928 1444843 Neuro1_000567 CC(C)(C)c1ccc(cc1)c2nc(NCc3cccnc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J18 compound treatment 0.218 0.039718 0.0345 1.481 1.2546 0.8731 1.884 1.6732 1.04 1.1245 0.8278 1176544 Neuro1_000568 Oc1ccccc1c2nc(NCCc3ccccc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J19 compound treatment 1.405 1.2267 0.8943 1.735 1.5086 0.9567 2.0 1.7892 1.0712 1.6871 0.9972 1233327 Neuro1_000569 CCC(CC)c1nc(Nc2cccc(OC)c2)c3ccccc3n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J20 compound treatment 1.965 1.7867 1.067 1.817 1.5906 0.9807 1.958 1.7472 1.0602 1.7944 0.9993 1274473 Neuro1_000570 Oc1ccccc1c2nc(Nc3ccc(Br)cc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J21 compound treatment 3.6 3.4217 1.3465 3.199 2.9726 1.2543 3.232 3.0212 1.3045 2.2548 0.9996 1193123 Neuro1_000571 COc1cccc(Nc2nc(nc3ccccc23)c4ccccc4Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J22 compound treatment 0.988 0.80972 0.7042 0.93 0.70363 0.6018 1.465 1.2542 0.9054 1.2767 0.9857 1261607 Neuro1_000572 Fc1ccccc1c2nc(N3CCN(CC3)c4ccccc4)c5ccccc5n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J23 mock treatment -0.258 -0.43628 -0.3794 -0.38 -0.60637 -0.5186 0.222 0.011193 0.0099 -0.5128 -0.7979 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 J24 mock treatment 0.74 0.56172 0.4885 0.77 0.54363 0.4649 0.881 0.67019 0.5909 0.8916 0.9944 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K01 compound treatment -0.531 -0.70928 -0.6169 -0.663 -0.88937 -0.7606 -0.873 -1.0838 -0.9556 -1.347 -0.9844 3652918 Neuro1_000573 COc1ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K02 compound treatment -1.667 -1.8453 -1.6049 -1.116 -1.3424 -1.148 -1.553 -1.7638 -1.5551 -2.4872 -0.99 3652920 Neuro1_000574 Cc1ccc(cc1)c2nc(N/N=C/c3ccccc3Cl)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K03 compound treatment 1.622 1.4437 0.9692 1.204 0.97763 0.7618 2.089 1.8782 1.0936 1.6308 0.9896 1554183 Neuro1_000575 Clc1ccc(Nc2nc(nc3ccccc23)c4ccc(Br)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K04 compound treatment -0.444 -0.62228 -0.5412 2.048 1.8216 1.042 2.453 2.2422 1.1744 0.9672 0.5824 1935257 Neuro1_000576 Cc1ccc(cc1)c2nc(N/N=C/c3cccnc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K05 compound treatment 1.582 1.4037 0.9563 1.889 1.6626 1.0008 1.804 1.5932 1.0172 1.7172 0.9997 1246914 Neuro1_000577 COc1ccc(Nc2nc(nc3ccccc23)c4ccc(Br)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K06 compound treatment -0.082 -0.26028 -0.2264 -0.583 -0.80937 -0.6922 -0.289 -0.49981 -0.4407 -0.7848 -0.9219 1935637 Neuro1_000578 C/C(=N\Nc1nc(nc2ccccc12)c3ccc(C)cc3)/c4ccc(cc4)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K07 compound treatment -0.008 -0.18628 -0.162 0.295 0.06863 0.0587 -0.155 -0.36581 -0.3225 -0.2459 -0.6724 1271420 Neuro1_000579 CN1CCN(CC1)c2nc(nc3ccccc23)c4ccc(Br)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K08 compound treatment -1.033 -1.2113 -1.0535 -0.953 -1.1794 -1.0086 -1.073 -1.2838 -1.1319 -1.8441 -0.9989 3652922 Neuro1_000580 C/C(=N\Nc1nc(nc2ccccc12)c3ccc(C)cc3)/c4ccc(C)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K09 compound treatment 0.76 0.58172 0.5059 1.047 0.82063 0.6864 1.625 1.4142 0.9614 1.2435 0.9676 1434003 Neuro1_000581 COc1ccc(CNc2nc(nc3ccccc23)c4ccccc4)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K10 compound treatment 0.821 0.64272 0.559 2.956 2.7296 1.2188 -0.078 -0.28881 -0.2546 0.8794 0.6443 1941166 Neuro1_000582 Brc1ccc2ncnc(NCCCN3CCOCC3)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K11 compound treatment -0.11 -0.28828 -0.2507 -0.772 -0.99837 -0.8538 0.46 0.24919 0.2197 -0.5109 -0.5573 1372612 Neuro1_000583 Clc1ccc(c(Cl)c1)c2nc(N3CCOCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K12 compound treatment 1.114 0.93572 0.7717 1.162 0.93563 0.7426 1.021 0.81019 0.7072 1.2826 0.9994 1941168 Neuro1_000584 CC(=O)c1cccc(Nc2ncnc3ccc(Br)cc23)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K13 compound treatment 0.496 0.31772 0.2763 0.349 0.12263 0.1049 -0.532 -0.74281 -0.6549 -0.158 -0.2199 1267611 Neuro1_000585 Clc1ccc(Nc2nc(nc3ccccc23)c4ccncc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K14 compound treatment 0.782 0.60372 0.5251 0.919 0.69263 0.5924 1.048 0.83719 0.7215 1.0617 0.9913 1659533 Neuro1_000586 Cc1ccc2ncnc(NC(CC(=O)O)C(=O)O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K15 compound treatment 0.764 0.58572 0.5094 0.562 0.33563 0.287 1.149 0.93819 0.7721 0.9056 0.935 1172751 Neuro1_000587 Brc1ccc(Nc2nc(nc3ccccc23)c4ccncc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K16 compound treatment 1.566 1.3877 0.951 1.319 1.0926 0.811 1.267 1.0562 0.8259 1.4941 0.9974 1941548 Neuro1_000588 COCCNc1nc(nc2ccccc12)c3ccc(Cl)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K17 compound treatment 2.486 2.3077 1.1816 2.83 2.6036 1.1989 1.991 1.7802 1.0689 1.9915 0.9987 3652924 Neuro1_000589 CCN(CC)CCCNc1ncnc2ccc(Br)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K18 compound treatment 0.835 0.65672 0.5712 0.314 0.08763 0.0749 0.003 -0.20781 -0.1832 0.2672 0.4421 3652925 Neuro1_000590 C(Cc1ccccc1)Nc2nc(/C=C/c3ccccc3)nc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K19 compound treatment 0.278 0.099718 0.0867 0.095 -0.13137 -0.1124 0.034 -0.17681 -0.1559 -0.1048 -0.4971 1401934 Neuro1_000591 Brc1ccc2ncnc(NCCc3ccccc3)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K20 compound treatment 1.349 1.1707 0.8729 0.155 -0.07137 -0.061 1.152 0.94119 0.7736 0.9153 0.7837 1864031 Neuro1_000592 Oc1ccc(Nc2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-])cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K21 compound treatment 1.483 1.3047 0.9226 0.418 0.19163 0.1639 0.171 -0.039807 -0.0351 0.607 0.6473 3027313 Neuro1_000593 COc1ccc(Nc2nc(nc3ccccc23)N4CCN(C)CC4)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K22 compound treatment 0.426 0.24772 0.2154 1.262 1.0356 0.7872 1.707 1.4962 0.9878 1.1492 0.8969 1184905 Neuro1_000594 COC(=O)c1ccc(Nc2ncnc3ccccc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K23 mock treatment 0.2 0.021718 0.0189 0.449 0.22263 0.1904 0.31 0.099193 0.0875 0.1713 0.8144 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 K24 mock treatment 0.478 0.29972 0.2607 -0.202 -0.42837 -0.3664 0.179 -0.031807 -0.028 -0.0772 -0.1714 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L01 compound treatment 1.066 0.88772 0.7484 1.317 1.0906 0.8102 1.6 1.3892 0.9531 1.4501 0.9948 3652927 Neuro1_000595 Clc1ccc(c(Cl)c1)c2nc(Nc3ccc(I)cc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L02 compound treatment 1.891 1.7127 1.0477 1.753 1.5266 0.9621 2.235 2.0242 1.128 1.8117 0.9979 1201460 Neuro1_000596 CN1CCN(CC1)c2nc(NCc3ccccc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L03 compound treatment 2.133 1.9547 1.1078 2.18 1.9536 1.0734 2.174 1.9632 1.114 1.9025 0.9999 1155180 Neuro1_000597 Oc1ccc(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L04 compound treatment -0.673 -0.85128 -0.7404 -0.296 -0.52237 -0.4467 -0.398 -0.60881 -0.5368 -0.9953 -0.9779 1356650 Neuro1_000598 Fc1ccccc1Nc2nc(NCc3ccccc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L05 compound treatment 0.68 0.50172 0.4363 0.768 0.54163 0.4632 0.623 0.41219 0.3634 0.7292 0.995 1589346 Neuro1_000599 Clc1ccc(c(Cl)c1)c2nc(Nc3ccc4OCCOc4c3)c5ccccc5n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L06 compound treatment 0.358 0.17972 0.1563 1.746 1.5196 0.96 1.168 0.95719 0.7811 1.0955 0.8782 1371105 Neuro1_000600 Fc1ccc(cc1)C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L07 compound treatment 0.923 0.74472 0.6477 1.861 1.6346 0.9931 0.571 0.36019 0.3176 1.1307 0.9212 1441651 Neuro1_000601 Fc1ccccc1Nc2nc(NCc3ccco3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L08 compound treatment 0.819 0.64072 0.5572 0.775 0.54863 0.4692 0.462 0.25119 0.2215 0.7205 0.9463 1491367 Neuro1_000602 COc1cccc(Nc2nc(nc3ccccc23)c4ccc(C)cc4)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L09 compound treatment 0.606 0.42772 0.372 0.235 0.00863 0.0074 0.324 0.11319 0.0998 0.2766 0.7182 1864056 Neuro1_000603 [O-][N+](=O)c1ccc(cc1)c2nc(NCCN3CCOCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L10 compound treatment 0.29 0.11172 0.0972 0.227 6.3003E-4 5.0E-4 0.343 0.13219 0.1166 0.1237 0.8152 1488897 Neuro1_000604 Cc1ccc(cc1)c2nc(NCc3cccnc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L11 compound treatment -0.655 -0.83328 -0.7247 -0.025 -0.25137 -0.215 -0.146 -0.35681 -0.3146 -0.7242 -0.8844 1864069 Neuro1_000605 CC1CCCN(C1)c2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L12 compound treatment 0.728 0.54972 0.4781 -0.368 -0.59437 -0.5083 0.289 0.078193 0.0689 0.0224 0.0319 1589550 Neuro1_000606 COc1ccccc1Nc2nc(nc3ccccc23)c4ccc(C)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L13 compound treatment 0.028 -0.15028 -0.1307 -0.039 -0.26537 -0.227 -0.144 -0.35481 -0.3128 -0.3871 -0.9488 1864030 Neuro1_000607 Oc1cccc(Nc2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-])c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L14 compound treatment 1.349 1.1707 0.8729 0.989 0.76263 0.6522 0.418 0.20719 0.1827 0.986 0.8924 1438155 Neuro1_000608 CCCOc1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L15 compound treatment -0.091 -0.26928 -0.2342 -0.043 -0.26937 -0.2304 -0.13 -0.34081 -0.3005 -0.4417 -0.9921 1228044 Neuro1_000609 CN(C)CCNc1nc(nc2ccccc12)c3ccc(cc3)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L16 compound treatment -0.596 -0.77428 -0.6734 -0.89 -1.1164 -0.9547 -0.937 -1.1478 -1.012 -1.5243 -0.9862 1241988 Neuro1_000610 Clc1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L17 compound treatment 3.515 3.3367 1.3365 2.455 2.2286 1.1317 2.704 2.4932 1.2217 2.1304 0.9977 1650752 Neuro1_000611 CC(C)(C)c1ccc(cc1)c2nc(Nc3ccc(cc3)C(=O)O)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L18 compound treatment 0.482 0.30372 0.2641 0.824 0.59763 0.5111 0.529 0.31819 0.2805 0.6096 0.9523 3652928 Neuro1_000612 Oc1ccccc1c2nc(NCC3CCOC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L19 compound treatment 0.363 0.18472 0.1607 0.119 -0.10737 -0.0918 0.598 0.38719 0.3414 0.2368 0.6099 1615698 Neuro1_000613 CCOC(=O)c1cccc(Nc2nc(nc3ccccc23)c4ccccc4Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L20 compound treatment 0.34 0.16172 0.1406 1.4 1.1736 0.843 1.57 1.3592 0.9429 1.1123 0.874 1457150 Neuro1_000614 COc1ccccc1Nc2nc(nc3ccccc23)c4ccccc4O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L21 compound treatment 1.601 1.4227 0.9625 1.195 0.96863 0.7577 0.617 0.40619 0.3581 1.1999 0.9402 1608866 Neuro1_000615 CCOc1ccccc1Nc2nc(nc3ccccc23)c4ccccc4Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L22 compound treatment -0.12 -0.29828 -0.2594 -0.069 -0.29537 -0.2526 -0.019 -0.22981 -0.2026 -0.4126 -0.9944 1445378 Neuro1_000616 COc1ccccc1Nc2nc(nc3ccccc23)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L23 mock treatment -0.141 -0.31928 -0.2777 0.009 -0.21737 -0.1859 0.165 -0.045807 -0.0404 -0.291 -0.8644 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 L24 mock treatment 0.596 0.41772 0.3633 0.717 0.49063 0.4196 0.482 0.27119 0.2391 0.5901 0.9764 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M01 compound treatment -0.184 -0.36228 -0.3151 0.172 -0.05437 -0.0465 0.196 -0.014807 -0.0131 -0.2163 -0.6786 3652929 Neuro1_000617 Fc1ccccc1/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M02 compound treatment -1.274 -1.4523 -1.2631 -1.615 -1.8414 -1.5748 -2.183 -2.3938 -2.1106 -2.857 -0.9782 3652931 Neuro1_000618 C/C(=N\Nc1nc(nc2ccccc12)c3ccc(C)cc3)/c4ccc(F)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M03 compound treatment 2.577 2.3987 1.1985 2.412 2.1856 1.1231 2.679 2.4682 1.2173 2.0432 0.9994 3652933 Neuro1_000619 COc1ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M04 compound treatment 1.864 1.6857 1.0405 2.154 1.9276 1.0674 2.427 2.2162 1.1692 1.892 0.9987 1935343 Neuro1_000620 COc1ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(C)cc4)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M05 compound treatment 0.487 0.30872 0.2685 0.369 0.14263 0.122 0.525 0.31419 0.277 0.3854 0.9525 1590843 Neuro1_000621 Brc1ccc(cc1)c2nc(N3CCCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M06 compound treatment -1.402 -1.5803 -1.3744 -1.872 -2.0984 -1.7946 -1.75 -1.9608 -1.7288 -2.8277 -0.9937 3652935 Neuro1_000622 CCCCCc1ccc(cc1)/C(=N/Nc2nc(nc3ccccc23)c4ccc(C)cc4)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M07 compound treatment 0.814 0.63572 0.5529 0.923 0.69663 0.5958 0.733 0.52219 0.4604 0.929 0.9945 3652937 Neuro1_000623 COc1ccccc1/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M08 compound treatment -0.033 -0.21128 -0.1838 -0.107 -0.33337 -0.2851 0.175 -0.035807 -0.0316 -0.2889 -0.8481 1935891 Neuro1_000624 Cc1ccc(cc1)c2nc(N/N=C/c3ccc(cc3)[N+](=O)[O-])c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M09 compound treatment -0.38 -0.55828 -0.4855 -0.324 -0.55037 -0.4707 -0.353 -0.56381 -0.4971 -0.8391 -0.9998 1505815 Neuro1_000625 CCOC(=O)C1CCN(CC1)c2nc(nc3ccccc23)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M10 compound treatment 3.139 2.9607 1.2879 2.472 2.2456 1.135 2.682 2.4712 1.2178 2.102 0.9987 1578334 Neuro1_000626 OC(=O)CC(Nc1ncnc2ccc(Br)cc12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M11 compound treatment 0.279 0.10072 0.0876 0.388 0.16163 0.1382 0.2 -0.010807 -0.0095 0.1249 0.7618 1608315 Neuro1_000627 CC(C)Nc1nc(nc2ccccc12)c3ccc(Cl)cc3Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M12 compound treatment 0.099 -0.079282 -0.069 0.168 -0.05837 -0.0499 0.169 -0.041807 -0.0369 -0.0899 -0.9693 1597755 Neuro1_000628 Cc1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M13 compound treatment -0.676 -0.85428 -0.743 -0.362 -0.58837 -0.5032 0.583 0.37219 0.3282 -0.53 -0.5547 1195961 Neuro1_000629 Cc1ccc(C)c(Nc2nc(nc3ccccc23)c4ccncc4)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M14 compound treatment 0.564 0.38572 0.3355 0.719 0.49263 0.4213 2.154 1.9432 1.1093 1.0774 0.8737 1466687 Neuro1_000630 CC(C)CNc1nc(nc2ccccc12)c3ccc(Cl)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M15 compound treatment 1.437 1.2587 0.9061 1.617 1.3906 0.9197 1.985 1.7742 1.0673 1.6703 0.9971 1483149 Neuro1_000631 COC(=O)CCNc1nc(nc2ccccc12)c3ccc(Br)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M16 compound treatment 2.167 1.9887 1.1155 2.402 2.1756 1.1211 2.784 2.5732 1.2356 2.0047 0.9989 1738379 Neuro1_000632 CCOC(=O)c1ccc(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M17 compound treatment 0.911 0.73272 0.6373 1.313 1.0866 0.8085 1.589 1.3782 0.9494 1.3828 0.9875 1164820 Neuro1_000633 CC1CCCCC1Nc2ncnc3ccc(Br)cc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M18 compound treatment 0.434 0.25572 0.2224 0.489 0.26263 0.2246 -0.468 -0.67881 -0.5985 -0.0875 -0.1292 3652939 Neuro1_000634 COC(=O)c1cccc(Nc2nc(/C=C/c3ccccc3)nc4ccccc24)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M19 compound treatment 1.574 1.3957 0.9537 1.66 1.4336 0.9336 1.613 1.4022 0.9575 1.6424 0.9999 1330942 Neuro1_000635 Brc1ccc2ncnc(Nc3ccc4OCCOc4c3)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M20 compound treatment -1.125 -1.3033 -1.1335 -0.639 -0.86537 -0.7401 -0.767 -0.97781 -0.8621 -1.5794 -0.9841 1864046 Neuro1_000636 [O-][N+](=O)c1ccc(cc1)c2nc(NC3CCCCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M21 compound treatment -0.569 -0.74728 -0.6499 -0.38 -0.60637 -0.5186 -0.552 -0.76281 -0.6726 -1.0629 -0.9939 1681263 Neuro1_000637 Cc1ccc(Nc2nc(nc3ccccc23)c4ccccc4O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M22 compound treatment -0.092 -0.27028 -0.2351 0.237 0.01063 0.0091 -0.264 -0.47481 -0.4186 -0.3722 -0.775 1864071 Neuro1_000638 CC1(CC2CC(C)(C)C1)CN2c3nc(nc4ccccc34)c5ccc(cc5)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M23 mock treatment 0.172 -0.0062825 -0.0055 0.948 0.72163 0.6172 0.759 0.54819 0.4833 0.6322 0.8065 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 M24 mock treatment 0.565 0.38672 0.3363 0.614 0.38763 0.3315 0.522 0.31119 0.2744 0.544 0.996 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N01 compound treatment 0.471 0.29272 0.2546 1.074 0.84763 0.7001 1.985 1.7742 1.0673 1.1674 0.8969 1864018 Neuro1_000639 Cc1ccccc1Nc2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N02 compound treatment 2.596 2.4177 1.202 3.213 2.9866 1.2562 3.512 3.3012 1.3413 2.1937 0.999 1118945 Neuro1_000640 C(N1CCN(CC1)c2nc(N3CCOCC3)c4ccccc4n2)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N03 compound treatment -0.218 -0.39628 -0.3447 0.009 -0.21737 -0.1859 -0.121 -0.33181 -0.2925 -0.4752 -0.9722 1864029 Neuro1_000641 COc1ccc(Cl)cc1Nc2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N04 compound treatment 3.424 3.2457 1.3254 4.035 3.8086 1.3527 5.568 5.3572 1.524 2.4261 0.998 1677576 Neuro1_000642 CN(C)CCNc1nc(nc2ccccc12)c3cccnc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N05 compound treatment 1.076 0.89772 0.7533 -0.026 -0.25237 -0.2158 0.778 0.56719 0.5001 0.599 0.6444 1864025 Neuro1_000643 [O-][N+](=O)c1ccc(cc1)c2nc(Nc3cccc(Cl)c3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N06 compound treatment 1.868 1.6897 1.0415 1.876 1.6496 0.9973 1.34 1.1292 0.8566 1.6717 0.9967 1573616 Neuro1_000644 Cc1cccc(c1)c2nc(N3CC4(C)CC3CC(C)(C)C4)c5ccccc5n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N07 compound treatment 1.338 1.1597 0.8686 1.435 1.2086 0.8562 1.537 1.3262 0.9314 1.5336 0.9993 1432761 Neuro1_000645 CCOc1ccccc1Nc2nc(nc3ccccc23)c4ccc(Cl)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N08 compound treatment 5.174 4.9957 1.4867 3.735 3.5086 1.3209 6.5 6.2892 1.5773 2.5317 0.9974 1314067 Neuro1_000646 Cc1ccc(cc1)c2nc(Nc3cccc(c3)C(=O)O)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N09 compound treatment 1.793 1.6147 1.0207 1.77 1.5436 0.9671 1.906 1.6952 1.0461 1.7517 0.9995 1560212 Neuro1_000647 CC(C)(C)c1ccc(cc1)c2nc(N3CCCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N10 compound treatment 2.138 1.9597 1.1089 2.575 2.3486 1.1546 1.781 1.5702 1.0104 1.8902 0.9985 1393428 Neuro1_000648 COc1ccccc1Nc2nc(nc3ccccc23)c4cccc(C)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N11 compound treatment 6.299 6.1207 1.5538 6.121 5.8946 1.5064 5.299 5.0882 1.5062 2.6364 0.9999 1874117 Neuro1_000649 COC(=O)c1ccc(Nc2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-])cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N12 compound treatment 1.73 1.5517 1.0025 0.556 0.32963 0.2819 0.874 0.66319 0.5847 1.0791 0.9036 1309268 Neuro1_000650 COC(=O)c1cccc(Nc2nc(nc3ccccc23)c4cccc(C)c4)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N13 compound treatment 0.43 0.25172 0.2189 0.673 0.44663 0.382 -0.611 -0.82181 -0.7246 -0.0714 -0.0842 1864036 Neuro1_000651 CCOc1ccc(Nc2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-])cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N14 compound treatment 2.588 2.4097 1.2005 3.282 3.0556 1.2656 3.313 3.1022 1.3156 2.1834 0.9993 1368813 Neuro1_000652 COc1ccc(Nc2ncnc3ccc(Br)cc23)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N15 compound treatment 4.759 4.5807 1.4563 4.158 3.9316 1.3647 3.441 3.2302 1.3324 2.398 0.9993 1864039 Neuro1_000653 COC(=O)c1cccc(Nc2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-])c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N16 compound treatment -0.97 -1.1483 -0.9987 -0.986 -1.2124 -1.0368 -1.1 -1.3108 -1.1557 -1.8425 -0.998 1523724 Neuro1_000654 COc1ccc(OC)c(Nc2nc(nc3ccccc23)c4ccccc4O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N17 compound treatment 1.554 1.3757 0.947 0.387 0.16063 0.1374 0.779 0.56819 0.501 0.9153 0.8474 1975030 Neuro1_000655 COCCCNc1nc(nc2ccccc12)c3ccc(cc3)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N18 compound treatment 0.191 0.012718 0.0111 0.184 -0.04237 -0.0362 0.189 -0.021807 -0.0192 -0.0256 -0.6034 3652941 Neuro1_000656 Oc1ccccc1c2nc(N3CCN(CC3)C(c4ccccc4)c5ccccc5)c6ccccc6n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N19 compound treatment 2.805 2.6267 1.2377 3.006 2.7796 1.2265 3.333 3.1222 1.3183 2.1838 0.9995 1421575 Neuro1_000657 OC(=O)c1ccc(Nc2nc(nc3ccccc23)c4ccccc4Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N20 compound treatment -0.145 -0.32328 -0.2812 -0.024 -0.25037 -0.2141 -0.547 -0.75781 -0.6681 -0.6717 -0.8887 1371006 Neuro1_000658 Cc1cccc(Nc2ncnc3ccc(Br)cc23)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N21 compound treatment 2.133 1.9547 1.1078 2.122 1.8956 1.0599 2.528 2.3172 1.1892 1.9381 0.9989 1371117 Neuro1_000659 Oc1cccc(Nc2nc(nc3ccccc23)c4ccccc4Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N22 compound treatment 2.528 2.3497 1.1895 1.689 1.4626 0.9426 3.202 2.9912 1.3003 1.9818 0.9916 3652942 Neuro1_000660 Fc1ccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N23 mock treatment 0.363 0.18472 0.1607 -0.188 -0.41437 -0.3544 0.214 0.003193 0.0028 -0.1102 -0.2833 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 N24 mock treatment 0.669 0.49072 0.4268 0.563 0.33663 0.2879 0.64 0.42919 0.3784 0.6311 0.9877 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O01 compound treatment -0.691 -0.86928 -0.756 -0.097 -0.32337 -0.2766 -0.637 -0.84781 -0.7475 -1.0277 -0.9355 3652943 Neuro1_000661 COc1ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O02 compound treatment -0.32 -0.49828 -0.4334 -0.351 -0.57737 -0.4938 -1.244 -1.4548 -1.2827 -1.2758 -0.8853 3652945 Neuro1_000662 CCCCc1ccc(cc1)/C(=N/Nc2nc(nc3ccccc23)c4ccc(C)cc4)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O03 compound treatment 0.721 0.54272 0.472 2.696 2.4696 1.1763 1.861 1.6502 1.0336 1.5484 0.9468 1145689 Neuro1_000663 COC(=O)c1cccc(Nc2nc(nc3ccccc23)c4ccc(Br)cc4)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O04 compound treatment 0.434 0.25572 0.2224 0.925 0.69863 0.5975 0.81 0.59919 0.5283 0.7784 0.9401 3652947 Neuro1_000664 Cc1ccc(cc1)c2nc(N/N=C/c3c(F)c(F)c(F)c(F)c3F)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O05 compound treatment 1.68 1.5017 0.9874 1.61 1.3836 0.9174 2.659 2.4482 1.2137 1.8005 0.9927 3652949 Neuro1_000665 Fc1ccc(Nc2nc(nc3ccccc23)c4ccc(Br)cc4)cc1F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O06 compound treatment 2.279 2.1007 1.1401 3.144 2.9176 1.2466 1.788 1.5772 1.0125 1.9625 0.9965 1458048 Neuro1_000666 Cc1ccc(Nc2nc(nc3ccccc23)c4ccc(C)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O07 compound treatment -0.716 -0.89428 -0.7778 -0.392 -0.61837 -0.5288 -0.643 -0.85381 -0.7528 -1.189 -0.987 1191448 Neuro1_000667 Brc1ccc(cc1)c2nc(N3CCCCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O08 compound treatment -0.331 -0.50928 -0.4429 -0.891 -1.1174 -0.9556 -0.765 -0.97581 -0.8604 -1.3042 -0.959 3652950 Neuro1_000668 Cc1ccc(cc1)c2nc(N/N=C/c3ccc(Br)cc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O09 compound treatment 1.15 0.97172 0.7885 1.077 0.85063 0.7016 0.087 -0.12381 -0.1092 0.7973 0.7514 3652952 Neuro1_000669 CC(=O)c1ccc(cc1)N2CCN(CC2)c3nc(nc4ccccc34)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O10 compound treatment 1.803 1.6247 1.0236 1.668 1.4416 0.9361 2.338 2.1272 1.1507 1.7957 0.9964 1476095 Neuro1_000670 COC(=O)c1cccc(Nc2ncnc3ccc(Br)cc23)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O11 compound treatment -2.077 -2.2553 -1.9614 -1.503 -1.7294 -1.479 -1.61 -1.8208 -1.6054 -2.9132 -0.9927 1384871 Neuro1_000671 CN1CCN(CC1)c2nc(nc3ccccc23)c4ccc(Cl)c(Cl)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O12 compound treatment -0.137 -0.31528 -0.2742 0.316 0.08963 0.0767 -0.224 -0.43481 -0.3834 -0.3354 -0.7024 1260329 Neuro1_000672 CCC(Nc1ncnc2ccc(Br)cc12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O13 compound treatment 0.771 0.59272 0.5155 -0.058 -0.28437 -0.2432 0.308 0.097193 0.0857 0.2067 0.3586 1616520 Neuro1_000673 COc1ccc(Nc2nc(nc3ccccc23)c4ccncc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O14 compound treatment 1.711 1.5327 0.9968 2.159 1.9326 1.0686 3.554 3.3432 1.3465 1.9698 0.9913 1565343 Neuro1_000674 OC(=O)c1cccc(Nc2nc(nc3ccccc23)c4ccccc4)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O15 compound treatment 1.861 1.6827 1.0396 1.865 1.6386 0.9942 2.024 1.8132 1.0774 1.7963 0.9995 1630999 Neuro1_000675 C(Cc1ccccc1)Nc2nc(nc3ccccc23)c4cccnc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O16 compound treatment 0.901 0.72272 0.6286 0.396 0.16963 0.1451 1.755 1.5442 1.0026 1.0255 0.8602 1141931 Neuro1_000676 Clc1ccc(cc1)c2nc(NCCN3CCOCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O17 compound treatment 0.98 0.80172 0.6973 1.112 0.88563 0.7188 1.253 1.0422 0.8198 1.2909 0.9974 1165000 Neuro1_000677 Cc1ccc(Nc2ncnc3ccc(Br)cc23)cc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O18 compound treatment -0.029 -0.20728 -0.1803 0.78 0.55363 0.4735 0.95 0.73919 0.6517 0.5456 0.6609 3652953 Neuro1_000678 CN1CCN(CC1)c2nc(/C=C/c3ccccc3)nc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O19 compound treatment 1.131 0.95272 0.7797 0.206 -0.02037 -0.0174 1.244 1.0332 0.8158 0.9111 0.8073 1194253 Neuro1_000679 CCN1CCN(CC1)c2ncnc3ccc(Br)cc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O20 compound treatment -0.483 -0.66128 -0.5751 -0.044 -0.27037 -0.2312 0.625 0.41419 0.3652 -0.2547 -0.354 1974698 Neuro1_000680 COCCCNc1nc(nc2ccccc12)c3ccc(cc3)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O21 compound treatment 2.956 2.7777 1.2613 2.164 1.9376 1.0697 3.016 2.8052 1.273 2.0808 0.997 1933893 Neuro1_000681 CC(=O)c1ccc(Nc2nc(nc3ccccc23)c4ccccc4O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O22 compound treatment 0.776 0.59772 0.5198 0.948 0.72163 0.6172 1.348 1.1372 0.8599 1.1529 0.9777 1864034 Neuro1_000682 COc1ccc(Nc2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-])cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O23 mock treatment 0.296 0.11772 0.1024 0.665 0.43863 0.3751 0.785 0.57419 0.5063 0.568 0.8897 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 O24 mock treatment 0.335 0.15672 0.1363 -0.1 -0.32637 -0.2791 -0.239 -0.44981 -0.3966 -0.3114 -0.6182 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P01 compound treatment -0.44 -0.61828 -0.5377 -0.352 -0.57837 -0.4946 -0.51 -0.72081 -0.6355 -0.963 -0.9944 3652955 Neuro1_000683 CC(=O)c1cccc(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P02 compound treatment 1.682 1.5037 0.988 1.59 1.3636 0.9108 1.775 1.5642 1.0086 1.6786 0.9991 1419363 Neuro1_000684 CCOC(=O)c1cccc(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P03 compound treatment 0.233 0.054718 0.0476 0.145 -0.08137 -0.0696 0.232 0.021193 0.0187 -0.0019 -0.0222 1618578 Neuro1_000685 COC(=O)c1ccc(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P04 compound treatment -0.563 -0.74128 -0.6447 -0.927 -1.1534 -0.9864 -0.244 -0.45481 -0.401 -1.1732 -0.9425 1276280 Neuro1_000686 Cc1cccc(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P05 compound treatment -0.093 -0.27128 -0.2359 -0.705 -0.93137 -0.7965 0.151 -0.059807 -0.0527 -0.6265 -0.7527 1864053 Neuro1_000687 [O-][N+](=O)c1ccc(cc1)c2nc(NCc3ccco3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P06 compound treatment 1.221 1.0427 0.8202 1.284 1.0576 0.7965 1.159 0.94819 0.7769 1.3819 0.9998 1334348 Neuro1_000688 O=C(Oc1cccc(Nc2ncnc3ccccc23)c1)c4cccs4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P07 compound treatment 0.902 0.72372 0.6294 0.671 0.44463 0.3803 1.13 0.91919 0.7629 1.0234 0.9658 1287828 Neuro1_000689 CN1CCN(CC1)c2nc(NCc3ccco3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P08 compound treatment 0.602 0.42372 0.3685 0.442 0.21563 0.1844 0.693 0.48219 0.4251 0.5647 0.9537 1652815 Neuro1_000690 CN(Cc1ccccc1)c2nc(nc3ccccc23)c4cccc(C)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P09 compound treatment 0.169 -0.0092825 -0.0081 0.364 0.13763 0.1177 0.252 0.041193 0.0363 0.0843 0.6826 1864049 Neuro1_000691 [O-][N+](=O)c1ccc(cc1)c2nc(NCc3ccccc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P10 compound treatment 0.458 0.27972 0.2433 0.465 0.23863 0.2041 0.34 0.12919 0.1139 0.324 0.9606 1329450 Neuro1_000692 COc1cc(cc(OC)c1OC)C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P11 compound treatment -0.072 -0.25028 -0.2177 0.007 -0.21937 -0.1876 0.051 -0.15981 -0.1409 -0.3153 -0.9853 3652956 Neuro1_000693 [O-][N+](=O)c1ccc(cc1)c2nc(Nc3ccc4OCCOc4c3)c5ccccc5n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P12 compound treatment 0.753 0.57472 0.4998 0.147 -0.07937 -0.0679 0.457 0.24619 0.2171 0.3747 0.6824 1481183 Neuro1_000694 Cc1cccc(c1)c2nc(NCc3cccnc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P13 compound treatment -1.053 -1.2313 -1.0709 -1.053 -1.2794 -1.0941 -0.678 -0.88881 -0.7836 -1.7024 -0.9898 1974536 Neuro1_000695 CCN(CC)CCCNc1nc(nc2ccccc12)c3ccc(Cl)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P14 compound treatment -0.241 -0.41928 -0.3647 -0.153 -0.37937 -0.3244 -0.467 -0.67781 -0.5976 -0.7429 -0.9628 3652957 Neuro1_000696 CN(C)CCCNc1nc(nc2ccccc12)c3ccccc3O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P15 compound treatment 1.492 1.3137 0.9258 1.414 1.1876 0.8483 0.961 0.75019 0.6614 1.4062 0.9908 1864026 Neuro1_000697 [O-][N+](=O)c1ccc(cc1)c2nc(Nc3ccc(Cl)cc3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P16 compound treatment -0.681 -0.85928 -0.7473 -0.542 -0.76837 -0.6571 -0.58 -0.79081 -0.6972 -1.2134 -0.9986 1227490 Neuro1_000698 COc1ccc(Nc2nc(nc3ccccc23)c4ccccc4O)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P17 compound treatment -0.595 -0.77328 -0.6725 -0.896 -1.1224 -0.9599 -0.246 -0.45681 -0.4028 -1.175 -0.9481 1672057 Neuro1_000699 CC(C)(C)c1ccc(cc1)c2nc(NCCN3CCOCC3)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P18 compound treatment 1.745 1.5667 1.0069 1.296 1.0696 0.8015 1.596 1.3852 0.9517 1.5936 0.9956 1204793 Neuro1_000700 COc1ccc(Nc2ncnc3ccc(Br)cc23)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P19 compound treatment 2.073 1.8947 1.0937 1.157 0.93063 0.7403 1.298 1.0872 0.8392 1.5433 0.9863 1864298 Neuro1_000701 [O-][N+](=O)c1cccc(Nc2nc(nc3ccccc23)c4ccccc4Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P20 compound treatment 1.836 1.6577 1.0328 1.299 1.0726 0.8028 1.41 1.1992 0.8845 1.5704 0.9945 1679198 Neuro1_000702 CC(C)(C)c1ccc(cc1)c2nc(Nc3cccc(c3)C(=O)O)c4ccccc4n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P21 compound treatment 0.966 0.78772 0.6851 1.072 0.84563 0.6991 1.069 0.85819 0.7324 1.222 0.9996 1267483 Neuro1_000703 Cc1c(Cl)cccc1Nc2nc(nc3ccccc23)c4ccccc4Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P22 compound treatment 2.301 2.1227 1.1447 2.186 1.9596 1.0748 2.182 1.9712 1.1159 1.9257 0.9997 3652958 Neuro1_000704 COC(=O)c1ccc(Nc2nc(nc3ccccc23)c4ccccc4F)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P23 mock treatment 0.309 0.13072 0.1137 0.397 0.17063 0.1459 0.159 -0.051807 -0.0457 0.1235 0.6482 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2436 P24 mock treatment 1.0 0.82172 0.7147 0.408 0.18163 0.1553 0.644 0.43319 0.3819 0.7228 0.876 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A01 compound treatment 1.903 1.7247 1.0509 4.009 3.7826 1.35 4.653 4.4422 1.4572 2.2275 0.9912 3186890 PK04Pur_000001 CN(C)C(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A02 compound treatment 3.218 3.0397 1.2988 1.677 1.4506 0.9389 3.571 3.3602 1.3486 2.0705 0.9885 3068561 PK04Pur_000002 CCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A03 compound treatment 3.483 3.3047 1.3327 4.889 4.6626 1.4271 2.07 1.8592 1.089 2.2221 0.9939 3186896 PK04Pur_000003 NC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A04 compound treatment 2.742 2.5637 1.2273 2.97 2.7436 1.221 3.038 2.8272 1.2764 2.1504 0.9998 3187175 PK04Pur_000004 COc1ccccc1CN2[C@H]([C@H](C(=O)NCCCN(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A05 compound treatment 2.955 2.7767 1.2612 0.289 0.06263 0.0536 2.831 2.6202 1.2435 1.477 0.8336 3187450 PK04Pur_000005 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A06 compound treatment 1.338 1.1597 0.8686 1.963 1.7366 1.0205 2.779 2.5682 1.2347 1.8035 0.9898 3068144 PK04Pur_000006 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCc5ccccc5)c6ccccc6C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A07 compound treatment 0.736 0.55772 0.4851 1.462 1.2356 0.8662 1.156 0.94519 0.7755 1.2279 0.9747 3068375 PK04Pur_000007 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A08 compound treatment 0.736 0.55772 0.4851 0.895 0.66863 0.5718 0.699 0.48819 0.4304 0.8587 0.9932 3068239 PK04Pur_000008 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCC(F)(F)F)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A09 compound treatment -0.387 -0.56528 -0.4916 2.37 2.1436 1.1146 0.972 0.76119 0.6711 0.7471 0.5372 3068054 PK04Pur_000009 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A10 compound treatment 1.111 0.93272 0.7702 2.168 1.9416 1.0706 1.5 1.2892 0.9182 1.593 0.9912 3186711 PK04Pur_000010 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A11 compound treatment 2.788 2.6097 1.2349 0.731 0.50463 0.4316 1.973 1.7622 1.0641 1.5765 0.9349 3068573 PK04Pur_000011 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A12 compound treatment 0.712 0.53372 0.4642 0.936 0.70963 0.6069 0.699 0.48819 0.4304 0.8669 0.9885 3068424 PK04Pur_000012 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A13 mock treatment -0.277 -0.45528 -0.396 -0.578 -0.80437 -0.6879 -0.393 -0.60381 -0.5324 -0.9331 -0.9764 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A14 mock treatment 0.08 -0.098282 -0.0855 0.273 0.04663 0.0399 0.284 0.073193 0.0645 0.0109 0.0957 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A15 compound treatment 2.603 2.4247 1.2032 3.693 3.4666 1.3162 2.31 2.0992 1.1446 2.1154 0.9983 3186516 PK04Pur_000013 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A16 compound treatment 1.723 1.5447 1.0004 3.643 3.4166 1.3105 3.241 3.0302 1.3058 2.0881 0.9928 3187316 PK04Pur_000014 COC(=O)C1=CN(C)C(C=C(C=C1C(=O)OC)c2ccc(CO)cc2)C3CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A17 compound treatment 3.986 3.8077 1.3881 0.645 0.41863 0.358 3.316 3.1052 1.316 1.7679 0.9085 3186909 PK04Pur_000015 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A18 compound treatment 2.385 2.2067 1.1619 2.567 2.3406 1.1531 3.115 2.9042 1.2878 2.0801 0.9987 3188492 PK04Pur_000016 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(C)c6c3cc(C)cc6Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A19 compound treatment 0.637 0.45872 0.399 0.755 0.52863 0.4521 0.808 0.59719 0.5265 0.7953 0.9936 3187431 PK04Pur_000017 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A20 compound treatment 1.244 1.0657 0.8301 1.4 1.1736 0.843 0.682 0.47119 0.4154 1.2058 0.9616 3189028 PK04Pur_000018 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(C)c6c3cc(C)cc6Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A21 compound treatment 1.615 1.4367 0.967 1.189 0.96263 0.755 1.785 1.5742 1.0116 1.5782 0.9925 3187364 PK04Pur_000019 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A22 compound treatment 3.031 2.8527 1.2725 4.534 4.3076 1.3986 3.865 3.6542 1.3823 2.3402 0.9991 3188638 PK04Pur_000020 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(cc4)N5CCCCC5=O)c6ccccc63 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A23 mock treatment 1.153 0.97472 0.7899 0.581 0.35463 0.3033 0.788 0.57719 0.5089 0.925 0.9368 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 A24 compound treatment 2.42 2.2417 1.1689 2.326 2.0996 1.1054 2.082 1.8712 1.0919 1.9435 0.9996 3176044 PK04Pur_000021 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCC[N+](C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B01 compound treatment 1.373 1.1947 0.8822 1.726 1.4996 0.954 1.261 1.0502 0.8233 1.5354 0.9982 3052536 PK04Pur_000022 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B02 compound treatment 3.04 2.8617 1.2738 1.729 1.5026 0.9549 0.683 0.47219 0.4163 1.5271 0.928 2065570 PK04Pur_000023 O=C(NCc1ccccc1)C(COCc2ccccc2)OC(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B03 compound treatment 1.356 1.1777 0.8756 2.408 2.1816 1.1223 2.606 2.3952 1.204 1.8486 0.9916 3052754 PK04Pur_000024 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B04 compound treatment 4.412 4.2337 1.4278 4.402 4.1756 1.3872 3.226 3.0152 1.3037 2.3779 0.9993 3562136 PK04Pur_000025 COC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3nc4ccccc4s3)CC(O2)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B05 compound treatment 5.061 4.8827 1.4788 3.728 3.5016 1.3202 4.196 3.9852 1.4162 2.4336 0.9989 3052527 PK04Pur_000026 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B06 compound treatment 1.443 1.2647 0.9083 2.905 2.6786 1.2109 0.209 -0.001807 -0.0016 1.2226 0.8077 3561841 PK04Pur_000027 COc1ccc(CN2[C@@H]3C(=O)N(Cc4ccccc4)CC=C[C@]53O[C@@H]6/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]6[C@H]5C2=O)c7ccccc7)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B07 compound treatment 0.948 0.76972 0.6694 1.203 0.97663 0.7613 1.443 1.2322 0.8971 1.344 0.9928 3188502 PK04Pur_000028 CSc1ccc(NC(=O)O[C@H]([C@@H](C)C=C)c2ccc(OCCO)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B08 compound treatment 2.009 1.8307 1.0781 2.373 2.1466 1.1152 1.17 0.95919 0.7821 1.7178 0.9889 3188011 PK04Pur_000029 O=C1C=C(C(=O)c2ccc(cc12)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B09 compound treatment 1.462 1.2837 0.9152 2.993 2.7666 1.2245 1.61 1.3992 0.9565 1.7875 0.9913 3221285 PK04Pur_000030 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)NCCCCCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B10 compound treatment 2.802 2.6237 1.2372 2.778 2.5516 1.1903 1.413 1.2022 0.8857 1.9128 0.9902 3188523 PK04Pur_000031 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COc4ccccc4)C(=O)N(C)C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B11 compound treatment 2.051 1.8727 1.0884 2.333 2.1066 1.1069 1.867 1.6562 1.0353 1.8652 0.9996 3211804 PK04Pur_000032 COc1ccc(NC(=O)O[C@@H](CCCO)c2ccc(OCCO)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B12 compound treatment 0.308 0.12972 0.1128 0.881 0.65463 0.5599 0.665 0.45419 0.4005 0.6196 0.8883 3071001 PK04Pur_000033 COC(=O)[C@@H]1N[C@H]2[C@@H](COc3ccccc23)[C@@H]1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B13 mock treatment 0.102 -0.076282 -0.0663 0.225 -0.00137 -0.0012 0.182 -0.028807 -0.0254 -0.0536 -0.755 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B14 mock treatment 0.783 0.60472 0.5259 0.866 0.63963 0.547 0.572 0.36119 0.3185 0.8033 0.9762 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B15 compound treatment 1.737 1.5587 1.0045 2.335 2.1086 1.1073 2.403 2.1922 1.1643 1.8915 0.9982 3052931 PK04Pur_000034 NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B16 mock treatment 0.404 0.22572 0.1963 0.612 0.38563 0.3298 -0.514 -0.72481 -0.639 -0.0652 -0.0875 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B17 compound treatment 3.468 3.2897 1.3308 2.691 2.4646 1.1754 3.273 3.0622 1.3102 2.2034 0.9985 3176437 PK04Pur_000035 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B18 mock treatment 0.099 -0.079282 -0.069 0.283 0.05663 0.0484 0.304 0.093193 0.0822 0.0356 0.3024 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B19 mock treatment 1.17 0.99172 0.7976 1.126 0.89963 0.7256 0.944 0.73319 0.6464 1.2527 0.9964 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B20 mock treatment -0.584 -0.76228 -0.663 -0.343 -0.56937 -0.4869 -0.137 -0.34781 -0.3067 -0.8409 -0.9579 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B21 mock treatment 0.326 0.14772 0.1285 0.709 0.48263 0.4128 0.289 0.078193 0.0689 0.3523 0.8048 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B22 mock treatment 1.241 1.0627 0.8288 1.167 0.94063 0.7449 0.472 0.26119 0.2303 1.0416 0.9153 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B23 mock treatment -0.046 -0.22428 -0.1951 -0.024 -0.25037 -0.2141 -0.261 -0.47181 -0.416 -0.4764 -0.9399 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 B24 mock treatment -0.386 -0.56428 -0.4908 0.183 -0.04337 -0.0371 0.195 -0.015807 -0.0139 -0.3128 -0.6353 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C01 compound treatment -1.036 -1.2143 -1.0561 -0.89 -1.1164 -0.9547 -0.919 -1.1298 -0.9961 -1.7361 -0.9991 3187103 PK04Pur_000036 COC(=O)[C@H]1N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C02 compound treatment 2.669 2.4907 1.2148 4.031 3.8046 1.3523 3.23 3.0192 1.3042 2.2351 0.999 3068587 PK04Pur_000037 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(CC3(CC4CC5CC(C4)C3)C5)C(=O)c6ccccc26)c7ccc(CO)cc7)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C03 compound treatment 2.472 2.2937 1.179 3.075 2.8486 1.2367 3.44 3.2292 1.3323 2.1639 0.9987 3068190 PK04Pur_000038 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C04 compound treatment 0.081 -0.097282 -0.0846 0.288 0.06163 0.0527 0.27 0.059193 0.0522 0.0117 0.1041 3187360 PK04Pur_000039 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C05 compound treatment -0.011 -0.18928 -0.1646 0.135 -0.09137 -0.0781 0.95 0.73919 0.6517 0.2361 0.3489 3187531 PK04Pur_000040 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C06 compound treatment 1.595 1.4167 0.9605 2.054 1.8276 1.0435 1.8 1.5892 1.016 1.7436 0.9994 3068263 PK04Pur_000041 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3I)Sc4ccc(C)cc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C07 compound treatment 1.382 1.2037 0.8856 1.685 1.4586 0.9414 2.038 1.8272 1.0809 1.6789 0.9964 3068380 PK04Pur_000042 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C08 compound treatment 0.841 0.66272 0.5764 1.943 1.7166 1.0153 1.978 1.7672 1.0655 1.5341 0.9706 3186709 PK04Pur_000043 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCc5ccccc5)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C09 compound treatment 0.454 0.27572 0.2398 1.783 1.5566 0.9709 1.679 1.4682 0.979 1.2642 0.9033 3186514 PK04Pur_000044 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C10 compound treatment 1.34 1.1617 0.8693 1.69 1.4636 0.943 1.55 1.3392 0.936 1.5867 0.9993 3186712 PK04Pur_000045 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C11 mock treatment -0.238 -0.41628 -0.362 -1.027 -1.2534 -1.0719 -0.742 -0.95281 -0.8401 -1.3129 -0.9317 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C12 mock treatment 0.089 -0.089282 -0.0777 0.091 -0.13537 -0.1158 -0.303 -0.51381 -0.453 -0.3732 -0.7874 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C13 compound treatment -0.662 -0.84028 -0.7308 -0.602 -0.82837 -0.7084 -0.808 -1.0188 -0.8983 -1.3496 -0.9941 3187014 PK04Pur_000046 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C14 compound treatment 1.408 1.2297 0.8954 1.769 1.5426 0.9668 1.475 1.2642 0.9091 1.6 0.9994 3068643 PK04Pur_000047 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C15 mock treatment 1.025 0.84672 0.7277 1.231 1.0046 0.7738 0.578 0.36719 0.3237 1.0538 0.949 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C16 mock treatment 0.187 0.0087175 0.0076 -0.268 -0.49437 -0.4228 -0.403 -0.61381 -0.5412 -0.5522 -0.804 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C17 compound treatment 0.239 0.060718 0.0528 1.478 1.2516 0.872 2.989 2.7782 1.2689 1.2665 0.8221 3186921 PK04Pur_000048 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C18 mock treatment 0.146 -0.032282 -0.0281 0.527 0.30063 0.2571 0.4 0.18919 0.1668 0.2285 0.7426 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C19 compound treatment 1.349 1.1707 0.8729 0.549 0.32263 0.2759 0.306 0.095193 0.0839 0.7117 0.7742 3068604 PK04Pur_000049 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C20 compound treatment 1.908 1.7297 1.0522 2.102 1.8756 1.0552 2.222 2.0112 1.1251 1.8663 0.9995 3188093 PK04Pur_000050 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6CCCCC6=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C21 compound treatment 0.583 0.40472 0.352 1.962 1.7356 1.0202 2.669 2.4582 1.2155 1.494 0.9191 3187362 PK04Pur_000051 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C22 compound treatment 1.324 1.1457 0.863 2.023 1.7966 1.0358 2.531 2.3202 1.1898 1.7832 0.9917 3189141 PK04Pur_000052 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5CCCCC5=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C23 mock treatment -0.703 -0.88128 -0.7665 -0.652 -0.87837 -0.7512 -0.268 -0.47881 -0.4222 -1.12 -0.9711 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 C24 compound treatment 4.677 4.4987 1.4499 2.778 2.5516 1.1903 3.623 3.4122 1.3548 2.3065 0.9968 3052639 PK04Pur_000053 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D01 compound treatment 1.38 1.2017 0.8848 -0.882 -1.1084 -0.9479 1.303 1.0922 0.8413 0.4493 0.2907 3176202 PK04Pur_000054 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D02 compound treatment 2.578 2.3997 1.1987 1.42 1.1936 0.8506 0.218 0.007193 0.0063 1.1868 0.8074 3561947 PK04Pur_000055 CCOC(=O)/C=C/c1c(OC)cccc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D03 compound treatment 3.96 3.7817 1.3855 2.851 2.6246 1.2023 2.262 2.0512 1.1341 2.1488 0.9964 3176441 PK04Pur_000056 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D04 compound treatment -0.315 -0.49328 -0.429 -0.322 -0.54837 -0.469 -0.442 -0.65281 -0.5756 -0.8508 -0.9922 3561878 PK04Pur_000057 ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2CC(CSc3nc(c(o3)c4ccccc4)c5ccccc5)OC(O2)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D05 compound treatment 2.839 2.6607 1.2431 1.676 1.4496 0.9386 2.119 1.9082 1.101 1.8953 0.9936 3176510 PK04Pur_000058 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D06 compound treatment 0.753 0.57472 0.4998 0.893 0.66663 0.5701 0.531 0.32019 0.2823 0.7807 0.965 3562044 PK04Pur_000059 CC(C)(C)N1[C@@H](C(=O)N(CC=C)Cc2ccccc2)[C@]3(O[C@H]4C=C3)[C@H]([C@@H]4C(=O)O)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D07 compound treatment 0.548 0.36972 0.3215 0.662 0.43563 0.3726 0.779 0.56819 0.501 0.69 0.9825 3069414 PK04Pur_000060 CSc1ccc(NC(=O)O[C@H]([C@H](C)C=C)c2ccc(OCCO)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D08 compound treatment 0.349 0.17072 0.1485 0.115 -0.11137 -0.0952 0.279 0.068193 0.0601 0.0654 0.3512 3188138 PK04Pur_000061 Cc1ccc(cc1)S(=O)(=O)N(CCC=C)CC#C[C@H]2Oc3ccccc3S(=O)(=O)N4CCC[C@@H]24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D09 compound treatment 0.885 0.70672 0.6146 0.129 -0.09737 -0.0833 0.946 0.73519 0.6482 0.681 0.7591 2019311 PK04Pur_000062 COC(CN(C)C(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2ccc(cc2)C(=O)OC)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D10 compound treatment 1.417 1.2387 0.8988 1.74 1.5136 0.9582 0.725 0.51419 0.4534 1.3339 0.9598 3188538 PK04Pur_000063 CCCC[C@H]1OB(O)C[C@H]2C1=C(C)Cn3n2c(=O)n(c4ccccc4)c3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D11 mock treatment 0.162 -0.016282 -0.0142 -0.1 -0.32637 -0.2791 0.167 -0.043807 -0.0386 -0.1916 -0.6792 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D12 mock treatment 0.321 0.14272 0.1241 0.315 0.08863 0.0758 0.431 0.22019 0.1941 0.2275 0.9379 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D13 compound treatment 3.415 3.2367 1.3243 2.787 2.5606 1.1918 0.12 -0.090807 -0.0801 1.4064 0.7886 3052831 PK04Pur_000064 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D14 mock treatment 0.704 0.52572 0.4572 0.629 0.40263 0.3443 0.637 0.42619 0.3758 0.6797 0.9927 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D15 mock treatment 1.646 1.4677 0.9768 1.475 1.2486 0.8709 0.233 0.022193 0.0196 1.0781 0.8237 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D16 mock treatment -0.257 -0.43528 -0.3786 -0.244 -0.47037 -0.4023 -0.528 -0.73881 -0.6514 -0.8269 -0.9682 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D17 compound treatment 0.916 0.73772 0.6416 0.376 0.14963 0.128 1.068 0.85719 0.7319 0.8669 0.883 3176382 PK04Pur_000065 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D18 mock treatment 0.011 -0.16728 -0.1455 0.256 0.02963 0.0253 0.459 0.24819 0.2188 0.057 0.2158 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D19 mock treatment 0.086 -0.092282 -0.0803 0.481 0.25463 0.2178 0.094 -0.11681 -0.103 0.0199 0.0785 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D20 mock treatment 0.179 7.1752E-4 6.0E-4 0.425 0.19863 0.1699 0.169 -0.041807 -0.0369 0.0772 0.4439 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D21 mock treatment 0.108 -0.070282 -0.0611 0.007 -0.21937 -0.1876 0.06 -0.15081 -0.133 -0.2204 -0.9262 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D22 mock treatment 0.017 -0.16128 -0.1403 0.02 -0.20637 -0.1765 -0.077 -0.28781 -0.2538 -0.3294 -0.9704 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D23 mock treatment 0.12 -0.058282 -0.0507 0.512 0.28563 0.2443 0.534 0.32319 0.285 0.2763 0.7295 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 D24 mock treatment 0.32 0.14172 0.1233 -0.236 -0.46237 -0.3954 0.063 -0.14781 -0.1303 -0.2324 -0.5352 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E01 mock treatment 0.657 0.47872 0.4163 0.943 0.71663 0.6129 2.011 1.8002 1.074 1.2143 0.9307 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E02 mock treatment -0.048 -0.22628 -0.1968 -0.329 -0.55537 -0.475 0.013 -0.19781 -0.1744 -0.4885 -0.8999 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E03 compound treatment 1.198 1.0197 0.8101 -0.14 -0.36637 -0.3133 1.149 0.93819 0.7721 0.7326 0.6304 3187011 PK04Pur_000066 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E04 compound treatment 2.403 2.2247 1.1655 1.921 1.6946 1.0094 1.667 1.4562 0.9751 1.8187 0.9969 3186424 PK04Pur_000067 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCCN6CCOCC6)c7ccc(cc7)[N+](=O)[O-])c(I)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E05 compound treatment 1.052 0.87372 0.7414 1.574 1.3476 0.9055 0.947 0.73619 0.6491 1.3256 0.9905 3186300 PK04Pur_000068 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E06 compound treatment 0.164 -0.014282 -0.0124 0.163 -0.06337 -0.0542 0.142 -0.068807 -0.0607 -0.0735 -0.893 3186792 PK04Pur_000069 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E07 compound treatment 0.554 0.37572 0.3268 0.482 0.25563 0.2186 0.602 0.39119 0.3449 0.514 0.9828 3068465 PK04Pur_000070 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E08 compound treatment 0.112 -0.066282 -0.0576 0.487 0.26063 0.2229 0.565 0.35419 0.3123 0.2757 0.7106 3186802 PK04Pur_000071 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E09 mock treatment -1.089 -1.2673 -1.1022 -1.346 -1.5724 -1.3447 -0.759 -0.96981 -0.8551 -1.9064 -0.9839 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E10 mock treatment 0.429 0.25072 0.2181 0.402 0.17563 0.1502 -0.009 -0.21981 -0.1938 0.1007 0.307 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E11 compound treatment -0.254 -0.43228 -0.376 -0.438 -0.66437 -0.5682 -0.243 -0.45381 -0.4001 -0.7761 -0.9823 3186738 PK04Pur_000072 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E12 compound treatment 2.093 1.9147 1.0984 1.204 0.97763 0.7618 2.427 2.2162 1.1692 1.749 0.9849 3187274 PK04Pur_000073 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E13 compound treatment 0.342 0.16372 0.1424 0.967 0.74063 0.6334 2.827 2.6162 1.2428 1.1655 0.8312 3068081 PK04Pur_000074 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)NCCN4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E14 compound treatment 2.03 1.8517 1.0833 1.538 1.3116 0.8932 2.2 1.9892 1.1201 1.7878 0.9954 3187119 PK04Pur_000075 CN1C(=O)C2C(C3C(C4CC4)N(Cc5cccc(OC(F)(F)F)c5)C2C=C3CCCO)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E15 compound treatment 1.594 1.4157 0.9602 3.286 3.0596 1.2661 2.031 1.8202 1.0792 1.9084 0.9935 3186576 PK04Pur_000076 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E16 compound treatment 2.361 2.1827 1.1571 1.449 1.2226 0.8614 2.41 2.1992 1.1657 1.8384 0.9912 3189668 PK04Pur_000077 OCCCC1=CC(N(Cc2sc3ccccc3c2Cl)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6ccc(CN7CCCC7)cc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E17 mock treatment 0.174 -0.0042825 -0.0037 0.205 -0.02137 -0.0183 0.0 -0.21081 -0.1859 -0.12 -0.6425 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E18 mock treatment 0.319 0.14072 0.1224 0.235 0.00863 0.0074 0.525 0.31419 0.277 0.2349 0.7753 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E19 compound treatment 3.2 3.0217 1.2963 3.125 2.8986 1.2439 2.008 1.7972 1.0733 2.0863 0.9969 3068588 PK04Pur_000078 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E20 compound treatment 0.691 0.51272 0.4459 0.779 0.55263 0.4726 0.43 0.21919 0.1933 0.6419 0.9469 3069307 PK04Pur_000079 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6CCOC6=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E21 compound treatment -0.419 -0.59728 -0.5195 -0.4 -0.62637 -0.5357 -0.186 -0.39681 -0.3499 -0.8112 -0.9843 3187164 PK04Pur_000080 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E22 compound treatment 2.371 2.1927 1.1591 3.177 2.9506 1.2513 2.58 2.3692 1.1991 2.0839 0.9995 3189149 PK04Pur_000081 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(c4)N5CCCCC5=O)c6ccccc63 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E23 mock treatment -0.112 -0.29028 -0.2525 0.148 -0.07837 -0.067 -0.182 -0.39281 -0.3463 -0.3844 -0.8862 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 E24 compound treatment 2.894 2.7157 1.2518 2.757 2.5306 1.1867 2.862 2.6512 1.2486 2.1288 0.9997 3176042 PK04Pur_000082 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCC[N+](C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F01 mock treatment 0.243 0.064718 0.0563 1.551 1.3246 0.8977 1.918 1.7072 1.0494 1.1566 0.8369 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F02 mock treatment 0.765 0.58672 0.5103 0.859 0.63263 0.541 0.81 0.59919 0.5283 0.912 0.9997 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F03 compound treatment 3.436 3.2577 1.3269 4.308 4.0816 1.3788 3.386 3.1752 1.3253 2.3273 0.9998 3176636 PK04Pur_000083 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F04 compound treatment 2.444 2.2657 1.1736 1.791 1.5646 0.9733 2.245 2.0342 1.1303 1.892 0.9969 3561927 PK04Pur_000084 OC(CSc1nc(c(o1)c2ccccc2)c3ccccc3)CC(O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F05 compound treatment 3.817 3.6387 1.3706 3.126 2.8996 1.2441 3.295 3.0842 1.3132 2.2677 0.9992 3176118 PK04Pur_000085 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F06 compound treatment 2.134 1.9557 1.108 2.793 2.5666 1.1928 2.39 2.1792 1.1616 1.999 0.9995 3562085 PK04Pur_000086 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(CCCCCCO)C(=O)[C@@H]13)C(=O)NCc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F07 compound treatment 1.667 1.4887 0.9834 2.038 1.8116 1.0396 1.845 1.6342 1.029 1.7621 0.9997 3069707 PK04Pur_000087 CSc1ccc(NC(=O)O[C@@H](CC=C)c2ccc(OCCO)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F08 compound treatment -0.224 -0.40228 -0.3499 0.0 -0.22637 -0.1936 0.068 -0.14281 -0.1259 -0.3865 -0.9219 3071655 PK04Pur_000088 CN1C(=O)C2CC=C(CC2C1=O)C3=CCO[C@@H]3[C@H]4CCCN4S(=O)(=O)c5ccccc5[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F09 mock treatment 0.056 -0.12228 -0.1064 0.324 0.09763 0.0835 0.349 0.13819 0.1218 0.0572 0.314 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F10 mock treatment 1.14 0.96172 0.7839 1.847 1.6206 0.9892 1.12 0.90919 0.7581 1.4614 0.9926 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F11 compound treatment 1.626 1.4477 0.9705 1.638 1.4116 0.9265 1.65 1.4392 0.9696 1.6551 0.9998 3211815 PK04Pur_000089 COc1ccc(NC(=O)O[C@H]([C@H](C)C=C)c2ccc(OCCO)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F12 mock treatment -0.303 -0.48128 -0.4186 0.011 -0.21537 -0.1842 -0.02 -0.23081 -0.2035 -0.4655 -0.93 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F13 compound treatment -0.257 -0.43528 -0.3786 -0.62 -0.84637 -0.7238 -0.496 -0.70681 -0.6232 -0.9963 -0.9697 3176195 PK04Pur_000090 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCc5ccc(F)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F14 mock treatment 1.138 0.95972 0.783 0.863 0.63663 0.5445 0.962 0.75119 0.6623 1.1488 0.9894 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F15 compound treatment 4.564 4.3857 1.4407 4.538 4.3116 1.399 3.527 3.3162 1.3432 2.415 0.9996 3176330 PK04Pur_000091 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F16 mock treatment 0.45 0.27172 0.2363 0.484 0.25763 0.2203 0.667 0.45619 0.4022 0.4959 0.9611 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F17 mock treatment 1.753 1.5747 1.0092 1.338 1.1116 0.8187 0.251 0.040193 0.0354 1.0758 0.8275 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F18 mock treatment 0.458 0.27972 0.2433 0.842 0.61563 0.5265 0.34 0.12919 0.1139 0.5102 0.8632 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F19 mock treatment 0.206 0.027718 0.0241 0.494 0.26763 0.2289 0.77 0.55919 0.493 0.4307 0.7916 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F20 mock treatment 0.124 -0.054282 -0.0472 0.177 -0.04937 -0.0422 0.173 -0.037807 -0.0333 -0.0709 -0.9903 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F21 mock treatment 0.063 -0.11528 -0.1003 0.32 0.09363 0.0801 0.385 0.17419 0.1536 0.077 0.3848 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F22 mock treatment 0.943 0.76472 0.6651 0.833 0.60663 0.5188 1.16 0.94919 0.7774 1.1323 0.9871 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F23 mock treatment 1.135 0.95672 0.7816 1.135 0.90863 0.7299 0.866 0.65519 0.5777 1.2062 0.9924 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 F24 mock treatment 0.07 -0.10828 -0.0942 0.572 0.34563 0.2956 0.155 -0.055807 -0.0492 0.0879 0.2798 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G01 compound treatment -1.151 -1.3293 -1.1561 -0.91 -1.1364 -0.9718 -1.267 -1.4778 -1.303 -1.9808 -0.9931 3187109 PK04Pur_000092 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G02 compound treatment 1.901 1.7227 1.0504 1.658 1.4316 0.9329 2.38 2.1692 1.1595 1.8145 0.9961 3068596 PK04Pur_000093 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCC(F)(F)F)c3ccccc3C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G03 mock treatment -0.114 -0.29228 -0.2542 0.092 -0.13437 -0.1149 0.513 0.30219 0.2664 -0.0593 -0.1537 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G04 mock treatment -0.197 -0.37528 -0.3264 -0.327 -0.55337 -0.4733 -0.359 -0.56981 -0.5024 -0.7517 -0.9846 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G05 compound treatment 2.641 2.4627 1.21 2.94 2.7136 1.2164 2.707 2.4962 1.2223 2.1065 1.0 3186312 PK04Pur_000094 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)NCc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G06 compound treatment 1.937 1.7587 1.0598 2.748 2.5216 1.1852 0.199 -0.011807 -0.0104 1.2902 0.8114 3068151 PK04Pur_000095 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G07 compound treatment 0.372 0.19372 0.1685 1.4 1.1736 0.843 1.453 1.2422 0.9009 1.1041 0.8867 3187380 PK04Pur_000096 COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G08 compound treatment 0.438 0.25972 0.2259 0.249 0.02263 0.0194 0.804 0.59319 0.523 0.4435 0.7781 3068141 PK04Pur_000097 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G09 compound treatment 0.302 0.12372 0.1076 2.324 2.0976 1.105 0.944 0.73319 0.6464 1.0733 0.8355 3068070 PK04Pur_000098 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G10 compound treatment 0.299 0.12072 0.105 2.26 2.0336 1.0913 1.321 1.1102 0.8488 1.1807 0.8516 3068311 PK04Pur_000099 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G11 compound treatment -0.291 -0.46928 -0.4081 0.606 0.37963 0.3247 0.185 -0.025807 -0.0228 -0.0613 -0.1175 3067982 PK04Pur_000100 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)NCc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G12 compound treatment 0.24 0.061718 0.0537 0.3 0.07363 0.063 0.833 0.62219 0.5486 0.3841 0.6923 3068634 PK04Pur_000101 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G13 compound treatment 0.03 -0.14828 -0.129 -0.617 -0.84337 -0.7213 0.391 0.18019 0.1589 -0.3992 -0.5324 3187018 PK04Pur_000102 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)N5CCCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G14 compound treatment 0.835 0.65672 0.5712 0.795 0.56863 0.4863 1.58 1.3692 0.9463 1.1569 0.958 3187214 PK04Pur_000103 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(c5cccs5)c2cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G15 compound treatment 0.965 0.78672 0.6842 1.565 1.3386 0.9024 2.242 2.0312 1.1296 1.5682 0.9804 3068126 PK04Pur_000104 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G16 compound treatment -0.058 -0.23628 -0.2055 0.387 0.16063 0.1374 0.019 -0.19181 -0.1691 -0.137 -0.4573 3187850 PK04Pur_000105 OCCCC1=CC(C2CC2)N(Cc3cccc(OC(F)(F)F)c3)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G17 compound treatment 2.039 1.8607 1.0855 2.564 2.3376 1.1525 3.129 2.9182 1.2899 2.0368 0.9974 3068038 PK04Pur_000106 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G18 compound treatment 1.043 0.86472 0.7369 2.261 2.0346 1.0915 1.302 1.0912 0.8409 1.5411 0.9863 3188493 PK04Pur_000107 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(c4)N5CCCCC5=O)c6ccccc63 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G19 mock treatment -0.318 -0.49628 -0.4316 0.316 0.08963 0.0767 -0.317 -0.52781 -0.4654 -0.4736 -0.7408 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G20 mock treatment -0.083 -0.26128 -0.2272 -0.203 -0.42937 -0.3672 -0.063 -0.27381 -0.2414 -0.4826 -0.9754 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G21 mock treatment 0.163 -0.015282 -0.0133 -0.29 -0.51637 -0.4416 -0.159 -0.36981 -0.3261 -0.4509 -0.8211 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G22 compound treatment 1.249 1.0707 0.8322 2.621 2.3946 1.163 1.155 0.94419 0.775 1.5994 0.9833 3189151 PK04Pur_000108 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6cccc(c6)N7CCOC7=O)c8ccccc83 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G23 mock treatment -0.118 -0.29628 -0.2577 -0.216 -0.44237 -0.3783 -1.029 -1.2398 -1.0931 -0.9983 -0.8424 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 G24 compound treatment 1.778 1.5997 1.0165 2.539 2.3126 1.1479 1.938 1.7272 1.0548 1.8586 0.9987 3052589 PK04Pur_000109 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H01 compound treatment 0.028 -0.15028 -0.1307 0.094 -0.13237 -0.1132 0.099 -0.11181 -0.0986 -0.1977 -0.9934 3176558 PK04Pur_000110 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H02 compound treatment 1.894 1.7157 1.0485 2.089 1.8626 1.052 2.294 2.0832 1.1411 1.8716 0.9992 3561958 PK04Pur_000111 O=C1CS(=O)(=O)C(N1c2ccc(cc2)c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H03 mock treatment 1.5 1.3217 0.9286 1.248 1.0216 0.7812 2.12 1.9092 1.1012 1.6229 0.9904 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H04 mock treatment -0.176 -0.35428 -0.3081 -0.218 -0.44437 -0.38 -0.816 -1.0268 -0.9053 -0.92 -0.894 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H05 compound treatment -0.03 -0.20828 -0.1811 0.708 0.48163 0.4119 0.908 0.69719 0.6147 0.4881 0.6408 3052597 PK04Pur_000112 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCCNC(=O)CS 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H06 compound treatment 0.126 -0.052282 -0.0455 0.859 0.63263 0.541 0.588 0.37719 0.3326 0.4781 0.7509 3000754 PK04Pur_000113 CCOC(=O)/C=C/c1cccc(OC)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H07 compound treatment 1.468 1.2897 0.9173 2.431 2.2046 1.1269 0.602 0.39119 0.3449 1.3794 0.9236 3188898 PK04Pur_000114 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OCCO)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H08 compound treatment 0.761 0.58272 0.5068 0.54 0.31363 0.2682 0.633 0.42219 0.3722 0.6624 0.9689 3561974 PK04Pur_000115 Brc1c[n+](Cc2ccccc2)cc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H09 compound treatment 1.933 1.7547 1.0588 3.528 3.3016 1.2969 0.947 0.73619 0.6491 1.7348 0.9661 2019470 PK04Pur_000116 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)O)c2coc3ccccc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H10 compound treatment 1.138 0.95972 0.783 1.52 1.2936 0.8869 1.033 0.82219 0.7136 1.3761 0.996 3215882 PK04Pur_000117 CCCC[C@H]1OB(O)C[C@H]2C1=C(COC)Cn3n2c(=O)n(c4ccccc4)c3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H11 compound treatment -0.265 -0.44328 -0.3855 -0.428 -0.65437 -0.5596 -0.747 -0.95781 -0.8445 -1.0332 -0.9532 3080225 PK04Pur_000118 COc1ccc(NC(=O)O[C@H]([C@@H](C)CCO)c2ccc(OCCO)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H12 mock treatment -0.092 -0.27028 -0.2351 -0.236 -0.46237 -0.3954 0.126 -0.084807 -0.0748 -0.4072 -0.8737 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H13 compound treatment 0.328 0.14972 0.1302 0.418 0.19163 0.1639 0.349 0.13819 0.1218 0.2401 0.9915 3176736 PK04Pur_000119 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H14 mock treatment 0.223 0.044718 0.0389 0.389 0.16263 0.1391 0.017 -0.19381 -0.1709 0.0041 0.0183 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H15 compound treatment 2.899 2.7207 1.2526 2.529 2.3026 1.146 2.481 2.2702 1.18 2.0661 0.9993 3052741 PK04Pur_000120 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H16 mock treatment -0.504 -0.68228 -0.5934 0.485 0.25863 0.2212 -0.061 -0.27181 -0.2396 -0.3533 -0.5217 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H17 compound treatment 1.898 1.7197 1.0496 2.263 2.0366 1.0919 1.413 1.2022 0.8857 1.7477 0.9961 3176383 PK04Pur_000121 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H18 mock treatment 0.173 -0.0052825 -0.0046 0.41 0.18363 0.157 0.4 0.18919 0.1668 0.1843 0.8044 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H19 mock treatment -0.136 -0.31428 -0.2733 0.043 -0.18337 -0.1568 -0.149 -0.35981 -0.3172 -0.4315 -0.965 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H20 mock treatment 0.821 0.64272 0.559 0.352 0.12563 0.1074 0.446 0.23519 0.2074 0.5045 0.8327 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H21 mock treatment 0.165 -0.013282 -0.0116 -0.05 -0.27637 -0.2364 0.476 0.26519 0.2338 -0.0081 -0.0245 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H22 mock treatment -0.779 -0.95728 -0.8326 0.391 0.16463 0.1408 -0.024 -0.23481 -0.207 -0.5189 -0.5969 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H23 mock treatment -0.187 -0.36528 -0.3177 -0.157 -0.38337 -0.3279 -0.076 -0.28681 -0.2529 -0.5187 -0.9939 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 H24 mock treatment 0.411 0.23272 0.2024 0.619 0.39263 0.3358 0.531 0.32019 0.2823 0.4737 0.9805 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I01 compound treatment 0.012 -0.16628 -0.1446 1.298 1.0716 0.8023 1.768 1.5572 1.0065 0.9608 0.7418 3187110 PK04Pur_000122 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I02 compound treatment 1.654 1.4757 0.9793 1.903 1.6766 1.0046 2.234 2.0232 1.1278 1.7966 0.9981 3187273 PK04Pur_000123 CC(C)CNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I03 compound treatment 0.679 0.50072 0.4355 0.537 0.31063 0.2657 0.929 0.71819 0.6332 0.7704 0.9474 3187104 PK04Pur_000124 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I04 compound treatment 2.493 2.3147 1.183 2.031 1.8046 1.0378 2.551 2.3402 1.1936 1.9713 0.9981 3068591 PK04Pur_000125 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2CC4(CC5CC6CC(C5)C4)C6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I05 mock treatment 0.246 0.067718 0.0589 0.31 0.08363 0.0715 -0.034 -0.24481 -0.2158 -0.0493 -0.21 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I06 mock treatment 0.16 -0.018282 -0.0159 0.337 0.11063 0.0946 0.245 0.034193 0.0301 0.0629 0.625 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I07 compound treatment 1.022 0.84372 0.7261 1.156 0.92963 0.7398 0.67 0.45919 0.4049 1.0801 0.9706 3187463 PK04Pur_000126 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I08 compound treatment 0.362 0.18372 0.1598 0.835 0.60863 0.5205 0.211 1.9298E-4 2.0E-4 0.3929 0.7215 3186634 PK04Pur_000127 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I09 compound treatment 0.165 -0.013282 -0.0116 0.124 -0.10237 -0.0875 0.195 -0.015807 -0.0139 -0.0653 -0.73 3068075 PK04Pur_000128 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)N4CCOCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I10 compound treatment 3.474 3.2957 1.3316 3.4 3.1736 1.281 3.452 3.2412 1.3338 2.2784 0.9998 3186643 PK04Pur_000129 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NC5CC5)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I11 compound treatment 0.969 0.79072 0.6877 1.371 1.1446 0.8318 0.735 0.52419 0.4622 1.1441 0.9745 3186908 PK04Pur_000130 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I12 compound treatment 4.189 4.0107 1.4077 4.575 4.3486 1.4021 4.739 4.5282 1.4643 2.4677 0.9998 3067975 PK04Pur_000131 CC(C)NC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I13 compound treatment 0.125 -0.053282 -0.0463 -0.855 -1.0814 -0.9248 -0.49 -0.70081 -0.6179 -0.9174 -0.8241 3186448 PK04Pur_000132 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I14 compound treatment 2.987 2.8087 1.266 2.909 2.6826 1.2115 1.948 1.7372 1.0575 2.0409 0.9972 3068945 PK04Pur_000133 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OC)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I15 compound treatment 0.754 0.57572 0.5007 1.263 1.0366 0.7876 1.093 0.88219 0.7446 1.1737 0.9831 3186742 PK04Pur_000134 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)NCc4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I16 compound treatment 0.947 0.76872 0.6686 1.121 0.89463 0.7232 1.259 1.0482 0.8224 1.2784 0.9963 3187856 PK04Pur_000135 OCCCC1=CC(N(Cc2cccc(OC(F)(F)F)c2)CC1)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I17 compound treatment 1.904 1.7257 1.0512 0.925 0.69863 0.5975 1.373 1.1622 0.87 1.4541 0.9762 3187015 PK04Pur_000136 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I18 compound treatment 0.618 0.43972 0.3824 0.479 0.25263 0.2161 0.835 0.62419 0.5503 0.6633 0.942 3069412 PK04Pur_000137 COc1ccc(cc1)C(=O)Nc2ccc3N(CC=C)C(=O)[C@@]4(O[C@@H](CCn5cc(CCO)nn5)[C@@H]([C@H]4C)[Si](C)(C)c6ccc(OC)cc6)c3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I19 compound treatment 1.02 0.84172 0.7251 1.124 0.89763 0.7246 0.983 0.77219 0.6808 1.2301 0.9996 3068649 PK04Pur_000138 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I20 compound treatment 0.667 0.48872 0.425 1.035 0.80863 0.6801 0.25 0.039193 0.0346 0.658 0.8197 3069396 PK04Pur_000139 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(NC(=O)[C@H](C)O)cc43 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I21 mock treatment -1.578 -1.7563 -1.5275 -1.758 -1.9844 -1.6971 -1.047 -1.2578 -1.109 -2.502 -0.9857 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I22 mock treatment 0.388 0.20972 0.1824 0.815 0.58863 0.5034 0.432 0.22119 0.195 0.5085 0.8924 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I23 mock treatment -0.361 -0.53928 -0.469 -0.023 -0.24937 -0.2133 -0.396 -0.60681 -0.535 -0.7028 -0.9462 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 I24 compound treatment 3.363 3.1847 1.3178 3.383 3.1566 1.2788 3.814 3.6032 1.3767 2.294 0.9995 3176117 PK04Pur_000140 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J01 compound treatment 0.77 0.59172 0.5146 0.19 -0.03637 -0.0311 0.163 -0.047807 -0.0422 0.2548 0.4926 3052795 PK04Pur_000141 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J02 compound treatment 2.859 2.6807 1.2463 3.677 3.4506 1.3144 2.496 2.2852 1.183 2.1614 0.9991 3561990 PK04Pur_000142 CCCNC(=O)Cc1ccc(cc1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J03 compound treatment 3.333 3.1547 1.3139 3.228 3.0016 1.2583 3.191 2.9802 1.2988 2.2349 0.9998 3174822 PK04Pur_000143 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J04 compound treatment 2.198 2.0197 1.1225 2.493 2.2666 1.1391 2.562 2.3512 1.1957 1.9961 0.9996 3561930 PK04Pur_000144 OC(CSc1ccccn1)CC(O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J05 mock treatment 0.603 0.42472 0.3694 0.663 0.43663 0.3734 0.195 -0.015807 -0.0139 0.4208 0.8009 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J06 mock treatment 0.719 0.54072 0.4703 0.856 0.62963 0.5385 0.627 0.41619 0.3669 0.7943 0.9884 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J07 compound treatment 1.123 0.94472 0.7759 1.541 1.3146 0.8942 1.313 1.1022 0.8455 1.4524 0.9983 3188901 PK04Pur_000145 CSc1ccc(NC(=O)O[C@H](CC=C)c2ccc(OCCO)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J08 compound treatment 2.295 2.1167 1.1434 2.48 2.2536 1.1366 1.932 1.7212 1.0532 1.9244 0.9993 2129057 PK04Pur_000146 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NC[C@@H]3CCCO3)[C@@H]2O)C(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J09 compound treatment 3.169 2.9907 1.2921 3.732 3.5056 1.3206 2.768 2.5572 1.2329 2.2202 0.9996 3221347 PK04Pur_000147 COc1ccc(CN2CCc3cc(OC)c(O)cc3C2C#Cc4ccccc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J10 compound treatment 1.018 0.83972 0.7241 1.977 1.7506 1.0241 1.009 0.79819 0.7007 1.4139 0.9841 3187877 PK04Pur_000148 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J11 compound treatment 3.26 3.0817 1.3044 5.2 4.9736 1.4497 3.064 2.8532 1.2803 2.3293 0.9985 3211816 PK04Pur_000149 COc1ccc(NC(=O)O[C@H]([C@H](C)CCO)c2ccc(OCCO)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J12 mock treatment -0.078 -0.25628 -0.2229 0.345 0.11863 0.1015 0.22 0.009193 0.0081 -0.0654 -0.267 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J13 compound treatment -0.811 -0.98928 -0.8604 2.111 1.8846 1.0573 -0.876 -1.0868 -0.9582 -0.4395 -0.2638 3052793 PK04Pur_000150 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J14 mock treatment 0.787 0.60872 0.5294 0.901 0.67463 0.577 0.804 0.59319 0.523 0.9407 0.999 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J15 compound treatment 9.409 9.2307 1.6722 10.179 9.9526 1.6565 9.805 9.5942 1.7004 2.9035 0.9999 3176788 PK04Pur_000151 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J16 mock treatment 0.314 0.13572 0.118 0.234 0.00763 0.0065 0.309 0.098193 0.0866 0.1219 0.8319 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J17 compound treatment 2.141 1.9627 1.1096 0.124 -0.10237 -0.0875 -0.359 -0.56981 -0.5024 0.3 0.2457 3176205 PK04Pur_000152 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J18 mock treatment 0.025 -0.15328 -0.1333 0.577 0.35063 0.2999 0.32 0.10919 0.0963 0.1517 0.4437 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J19 mock treatment 0.677 0.49872 0.4337 1.173 0.94663 0.7477 0.578 0.36719 0.3237 0.869 0.9415 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J20 mock treatment 0.297 0.11872 0.1033 0.529 0.30263 0.2588 -0.032 -0.24281 -0.2141 0.0854 0.2431 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J21 mock treatment 0.013 -0.16528 -0.1437 0.693 0.46663 0.3991 0.286 0.075193 0.0663 0.1857 0.4325 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J22 mock treatment 0.519 0.34072 0.2963 1.222 0.99563 0.7698 0.691 0.48019 0.4234 0.86 0.9275 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J23 mock treatment 0.606 0.42772 0.372 0.806 0.57963 0.4957 0.625 0.41419 0.3652 0.7118 0.9895 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 J24 mock treatment 0.641 0.46272 0.4024 0.443 0.21663 0.1853 0.452 0.24119 0.2127 0.4621 0.9403 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K01 compound treatment -0.684 -0.86228 -0.7499 0.118 -0.10837 -0.0927 -0.775 -0.98581 -0.8692 -0.9883 -0.8581 3187196 PK04Pur_000153 COC(=O)[C@@H]1N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K02 compound treatment 1.576 1.3977 0.9543 0.704 0.47763 0.4085 2.549 2.3382 1.1932 1.4757 0.9331 3186420 PK04Pur_000154 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c4ccc(cc4)[N+](=O)[O-])c(I)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K03 compound treatment 0.986 0.80772 0.7025 0.981 0.75463 0.6454 2.198 1.9872 1.1196 1.4246 0.9685 3187105 PK04Pur_000155 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K04 compound treatment -0.083 -0.26128 -0.2272 0.416 0.18963 0.1622 -0.034 -0.24481 -0.2158 -0.1622 -0.4596 3187437 PK04Pur_000156 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K05 compound treatment 2.07 1.8917 1.093 1.348 1.1216 0.8227 0.603 0.39219 0.3458 1.3056 0.9253 3186992 PK04Pur_000157 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K06 compound treatment 0.573 0.39472 0.3433 0.831 0.60463 0.5171 0.304 0.093193 0.0822 0.5442 0.8692 3068273 PK04Pur_000158 CN(C)CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K07 mock treatment 0.6 0.42172 0.3668 0.053 -0.17337 -0.1483 0.489 0.27819 0.2453 0.2678 0.5752 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K08 mock treatment -0.28 -0.45828 -0.3986 -0.149 -0.37537 -0.321 0.253 0.042193 0.0372 -0.394 -0.7678 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K09 compound treatment 0.758 0.57972 0.5042 1.891 1.6646 1.0013 1.952 1.7412 1.0586 1.4804 0.9601 3068113 PK04Pur_000159 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K10 compound treatment 0.433 0.25472 0.2215 0.323 0.09663 0.0826 0.214 0.003193 0.0028 0.1772 0.7496 3186725 PK04Pur_000160 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K11 compound treatment 0.302 0.12372 0.1076 1.162 0.93563 0.7426 -0.7 -0.91081 -0.803 0.0272 0.0248 3068033 PK04Pur_000161 NC(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K12 compound treatment 0.221 0.042718 0.0372 0.361 0.13463 0.1151 0.164 -0.046807 -0.0413 0.0641 0.5014 3187433 PK04Pur_000162 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K13 compound treatment -0.661 -0.83928 -0.7299 -0.679 -0.90537 -0.7743 1.227 1.0162 0.8083 -0.4018 -0.3007 3186452 PK04Pur_000163 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K14 compound treatment 1.86 1.6817 1.0394 0.236 0.00963 0.0082 1.356 1.1452 0.8631 1.1032 0.8165 3187223 PK04Pur_000164 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6cccs6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K15 mock treatment 0.136 -0.042282 -0.0368 0.738 0.51163 0.4376 0.705 0.49419 0.4357 0.483 0.7807 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K16 mock treatment -0.143 -0.32128 -0.2794 0.492 0.26563 0.2272 0.467 0.25619 0.2259 0.1002 0.2358 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K17 compound treatment 1.469 1.2907 0.9177 1.532 1.3056 0.8911 1.35 1.1392 0.8607 1.5412 0.9997 3187016 PK04Pur_000165 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K18 compound treatment 0.4 0.22172 0.1928 1.128 0.90163 0.7266 0.688 0.47719 0.4207 0.7737 0.8982 3069507 PK04Pur_000166 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(C)c5ccccc53 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K19 compound treatment 0.691 0.51272 0.4459 0.894 0.66763 0.571 1.025 0.81419 0.7094 0.9966 0.983 3187170 PK04Pur_000167 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2OC)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K20 compound treatment 1.252 1.0737 0.8335 0.646 0.41963 0.3589 1.651 1.4402 0.97 1.2484 0.9399 3188486 PK04Pur_000168 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5CCCCC5=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K21 mock treatment 0.469 0.29072 0.2528 1.052 0.82563 0.6889 0.433 0.22219 0.1959 0.6568 0.8648 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K22 compound treatment 1.856 1.6777 1.0383 1.989 1.7626 1.0272 2.472 2.2612 1.1782 1.8728 0.998 3189280 PK04Pur_000169 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6CCCCC6=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K23 mock treatment 0.71 0.53172 0.4624 0.639 0.41263 0.3529 0.579 0.36819 0.3246 0.6582 0.988 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 K24 mock treatment -0.158 -0.33628 -0.2925 -0.407 -0.63337 -0.5417 -0.137 -0.34781 -0.3067 -0.6586 -0.9577 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L01 compound treatment -0.021 -0.19928 -0.1733 -0.367 -0.59337 -0.5075 0.086 -0.12481 -0.11 -0.4566 -0.8341 3052595 PK04Pur_000170 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L02 compound treatment 2.534 2.3557 1.1906 2.763 2.5366 1.1877 1.821 1.6102 1.0221 1.9633 0.9976 3562057 PK04Pur_000171 O=C1CS(=O)(=O)CN1c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L03 compound treatment 1.648 1.4697 0.9775 1.159 0.93263 0.7412 1.785 1.5742 1.0116 1.5763 0.9914 3052874 PK04Pur_000172 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L04 compound treatment -0.369 -0.54728 -0.476 -1.249 -1.4754 -1.2618 -0.529 -0.73981 -0.6523 -1.3799 -0.9211 3562041 PK04Pur_000173 COc1cc2CCN(CC=C)C(C#Cc3ccccc3)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L05 compound treatment 0.244 0.065718 0.0572 0.583 0.35663 0.305 -0.395 -0.60581 -0.5341 -0.0993 -0.1607 3188230 PK04Pur_000174 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(I)c6)c7ccccc73 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L06 compound treatment 0.681 0.50272 0.4372 1.756 1.5296 0.963 0.408 0.19719 0.1739 0.9088 0.8479 3093843 PK04Pur_000175 CCOC(=O)C1=CC[C@@H]2[C@H]1C(=O)N(C2=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L07 mock treatment 0.48 0.30172 0.2624 0.336 0.10963 0.0938 0.392 0.18119 0.1598 0.2979 0.9274 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L08 mock treatment 0.036 -0.14228 -0.1237 0.256 0.02963 0.0253 0.536 0.32519 0.2867 0.1087 0.347 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L09 compound treatment 0.168 -0.010282 -0.0089 0.883 0.65663 0.5616 0.357 0.14619 0.1289 0.3935 0.6828 3069417 PK04Pur_000176 C[C@H](C=C)[C@H](O)c1ccc(OCCO)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L10 compound treatment -0.046 -0.22428 -0.1951 -0.872 -1.0984 -0.9393 -0.035 -0.24581 -0.2167 -0.7801 -0.7931 3188275 PK04Pur_000177 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L11 compound treatment -0.1 -0.27828 -0.242 -0.186 -0.41237 -0.3527 -0.7 -0.91081 -0.803 -0.807 -0.8869 3080189 PK04Pur_000178 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OC)c(O)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L12 mock treatment 0.135 -0.043282 -0.0376 -0.374 -0.60037 -0.5134 0.17 -0.040807 -0.036 -0.3389 -0.6568 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L13 compound treatment 0.448 0.26972 0.2346 0.31 0.08363 0.0715 0.383 0.17219 0.1518 0.2644 0.9166 3052886 PK04Pur_000179 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L14 mock treatment 0.627 0.44872 0.3903 0.878 0.65163 0.5573 0.26 0.049193 0.0434 0.5721 0.8392 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L15 mock treatment 0.081 -0.097282 -0.0846 0.327 0.10063 0.0861 0.547 0.33619 0.2964 0.172 0.5373 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L16 mock treatment 0.345 0.16672 0.145 0.986 0.75963 0.6497 -0.325 -0.53581 -0.4724 0.186 0.2279 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L17 compound treatment 0.851 0.67272 0.5851 0.865 0.63863 0.5462 2.505 2.2942 1.1847 1.3371 0.9352 3176125 PK04Pur_000180 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L18 mock treatment 0.534 0.35572 0.3094 0.598 0.37163 0.3178 0.03 -0.18081 -0.1594 0.2701 0.573 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L19 mock treatment -0.128 -0.30628 -0.2664 -0.069 -0.29537 -0.2526 -0.018 -0.22881 -0.2017 -0.4161 -0.9934 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L20 mock treatment 0.301 0.12272 0.1067 0.245 0.01863 0.0159 0.273 0.062193 0.0548 0.1025 0.8466 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L21 mock treatment 0.323 0.14472 0.1259 0.546 0.31963 0.2734 0.18 -0.030807 -0.0272 0.2148 0.7109 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L22 mock treatment 0.273 0.094718 0.0824 0.273 0.04663 0.0399 -0.34 -0.55081 -0.4856 -0.2098 -0.4245 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L23 mock treatment 0.007 -0.17128 -0.149 -0.154 -0.38037 -0.3253 0.0 -0.21081 -0.1859 -0.3811 -0.9453 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 L24 mock treatment 0.347 0.16872 0.1467 0.304 0.07763 0.0664 -0.083 -0.29381 -0.259 -0.0265 -0.0869 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M01 compound treatment -0.212 -0.39028 -0.3394 -0.42 -0.64637 -0.5528 2.203 1.9922 1.1207 0.1319 0.1019 3187197 PK04Pur_000181 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M02 compound treatment 1.194 1.0157 0.8084 1.974 1.7476 1.0233 1.874 1.6632 1.0372 1.6564 0.9941 3186421 PK04Pur_000182 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M03 compound treatment 1.662 1.4837 0.9818 4.076 3.8496 1.3567 4.363 4.1522 1.4319 2.1769 0.988 3068361 PK04Pur_000183 COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M04 compound treatment 3.455 3.2767 1.3292 5.042 4.8156 1.4385 4.341 4.1302 1.4299 2.4235 0.9994 3187588 PK04Pur_000184 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)O)c3ccccc3C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M05 compound treatment 1.579 1.4007 0.9553 1.459 1.2326 0.8651 1.165 0.95419 0.7797 1.5012 0.9966 3187094 PK04Pur_000185 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M06 compound treatment 0.405 0.22672 0.1972 0.674 0.44763 0.3828 0.255 0.044193 0.039 0.3574 0.8265 3068238 PK04Pur_000186 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)Sc5ccc(C)cc5)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M07 compound treatment 1.942 1.7637 1.0611 1.648 1.4216 0.9297 1.553 1.3422 0.937 1.6904 0.9981 3067963 PK04Pur_000187 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M08 compound treatment -0.297 -0.47528 -0.4134 0.154 -0.07237 -0.0619 0.79 0.57919 0.5107 0.0204 0.031 3186710 PK04Pur_000188 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M09 mock treatment -1.888 -2.0663 -1.7971 -1.872 -2.0984 -1.7946 -1.132 -1.3428 -1.1839 -2.7572 -0.984 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M10 mock treatment 0.341 0.16272 0.1415 1.172 0.94563 0.7472 0.567 0.35619 0.314 0.6944 0.844 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M11 compound treatment 0.113 -0.065282 -0.0568 0.931 0.70463 0.6026 0.42 0.20919 0.1844 0.4216 0.6663 3186922 PK04Pur_000189 CN(C)C(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M12 compound treatment 2.12 1.9417 1.1047 -0.8 -1.0264 -0.8778 2.024 1.8132 1.0774 0.7531 0.4242 3187438 PK04Pur_000190 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M13 mock treatment 0.258 0.079718 0.0693 0.263 0.03663 0.0313 -0.068 -0.27881 -0.2458 -0.0838 -0.3257 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M14 mock treatment 0.574 0.39572 0.3442 0.907 0.68063 0.5821 1.047 0.83619 0.721 0.951 0.9621 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M15 compound treatment 2.44 2.2617 1.1728 2.047 1.8206 1.0418 2.782 2.5712 1.2353 1.9918 0.9976 3186822 PK04Pur_000191 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)NCCN3CCOCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M16 compound treatment 3.56 3.3817 1.3418 2.984 2.7576 1.2231 4.627 4.4162 1.455 2.321 0.9975 3188232 PK04Pur_000192 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(c5ccccc53)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M17 compound treatment 2.486 2.3077 1.1816 2.022 1.7956 1.0356 2.013 1.8022 1.0745 1.9005 0.9984 3187434 PK04Pur_000193 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M18 compound treatment -0.125 -0.30328 -0.2638 0.234 0.00763 0.0065 0.144 -0.066807 -0.0589 -0.1825 -0.6752 3188770 PK04Pur_000194 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(c5ccccc53)c6ccccc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M19 compound treatment 1.94 1.7617 1.0606 2.517 2.2906 1.1437 2.11 1.8992 1.0988 1.907 0.9995 3068422 PK04Pur_000195 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M20 compound treatment 0.606 0.42772 0.372 0.781 0.55463 0.4743 0.939 0.72819 0.642 0.8593 0.9757 3188495 PK04Pur_000196 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5CCOC5=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M21 mock treatment -1.218 -1.3963 -1.2144 -1.561 -1.7874 -1.5286 -1.413 -1.6238 -1.4317 -2.4102 -0.9956 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M22 compound treatment 3.616 3.4377 1.3484 3.714 3.4876 1.3186 2.705 2.4942 1.2219 2.2452 0.9991 3070287 PK04Pur_000197 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(cc4)N5CCCCC5=O)c6ccccc63 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M23 mock treatment -0.543 -0.72128 -0.6273 0.463 0.23663 0.2024 -0.019 -0.22981 -0.2026 -0.3623 -0.5254 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 M24 compound treatment 3.94 3.7617 1.3834 3.497 3.2706 1.2931 5.276 5.0652 1.5046 2.414 0.9981 3052798 PK04Pur_000198 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N01 compound treatment 0.402 0.22372 0.1946 1.384 1.1576 0.8368 0.512 0.30119 0.2656 0.7488 0.8327 3052585 PK04Pur_000199 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N02 compound treatment 6.165 5.9867 1.5468 8.631 8.4046 1.612 7.471 7.2602 1.6219 2.7601 0.9998 3561931 PK04Pur_000200 [O-][N+](=O)c1ccccc1/C=C/c2ccncc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N03 compound treatment 3.0 2.8217 1.2679 5.09 4.8636 1.442 3.598 3.3872 1.3518 2.345 0.9986 3176114 PK04Pur_000201 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCCNC(=O)CS 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N04 compound treatment 2.514 2.3357 1.1869 3.537 3.3106 1.298 4.275 4.0642 1.4237 2.2566 0.9973 3561853 PK04Pur_000202 Brc1ccc(CN(C(C(=O)NCc2ccccc2)c3ccco3)C(=O)Cc4ccccc4)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N05 compound treatment 3.208 3.0297 1.2974 3.837 3.6106 1.3321 -0.171 -0.38181 -0.3366 1.3238 0.7005 3188231 PK04Pur_000203 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5ccc(I)cc5)c6ccccc63 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N06 compound treatment 1.409 1.2307 0.8958 2.092 1.8656 1.0528 1.888 1.6772 1.0411 1.7261 0.9974 3092870 PK04Pur_000204 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N07 compound treatment 1.544 1.3657 0.9437 1.689 1.4626 0.9426 2.653 2.4422 1.2126 1.7891 0.9925 3069421 PK04Pur_000205 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OCCO)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N08 compound treatment 1.567 1.3887 0.9513 1.764 1.5376 0.9654 1.38 1.1692 0.8727 1.6105 0.999 2129067 PK04Pur_000206 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCc3ccccc3F)[C@@H]2O)C(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N09 mock treatment 0.566 0.38772 0.3372 0.742 0.51563 0.441 0.347 0.13619 0.1201 0.5186 0.9131 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N10 mock treatment 1.311 1.1327 0.8578 1.793 1.5666 0.9738 0.913 0.70219 0.6191 1.4149 0.9841 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N11 compound treatment 7.739 7.5607 1.6175 7.987 7.7606 1.5897 6.902 6.6912 1.5969 2.7736 1.0 3052645 PK04Pur_000207 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N12 mock treatment 0.372 0.19372 0.1685 0.402 0.17563 0.1502 0.34 0.12919 0.1139 0.2498 0.9879 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N13 mock treatment 0.359 0.18072 0.1572 0.525 0.29863 0.2554 0.191 -0.019807 -0.0175 0.2281 0.7594 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N14 mock treatment 0.52 0.34172 0.2972 0.628 0.40163 0.3435 0.695 0.48419 0.4269 0.6164 0.9888 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N15 compound treatment 1.755 1.5767 1.0098 3.544 3.3176 1.2988 2.913 2.7022 1.2569 2.0585 0.9943 3176789 PK04Pur_000208 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N16 mock treatment -0.048 -0.22628 -0.1968 0.14 -0.08637 -0.0739 0.355 0.14419 0.1271 -0.0829 -0.3373 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N17 compound treatment 3.102 2.9237 1.2827 3.391 3.1646 1.2798 2.282 2.0712 1.1385 2.1368 0.9985 3052740 PK04Pur_000209 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N18 mock treatment 0.756 0.57772 0.5024 0.773 0.54663 0.4675 0.545 0.33419 0.2947 0.7301 0.9776 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N19 mock treatment 0.169 -0.0092825 -0.0081 0.96 0.73363 0.6274 0.156 -0.054807 -0.0483 0.3297 0.5239 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N20 mock treatment -0.232 -0.41028 -0.3568 0.39 0.16363 0.1399 0.193 -0.017807 -0.0157 -0.1343 -0.3501 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N21 mock treatment 0.808 0.62972 0.5477 0.899 0.67263 0.5752 0.464 0.25319 0.2232 0.7772 0.942 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N22 mock treatment 0.966 0.78772 0.6851 1.598 1.3716 0.9135 1.631 1.4202 0.9634 1.4792 0.9901 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N23 mock treatment 1.538 1.3597 0.9416 1.805 1.5786 0.9773 2.183 1.9722 1.1161 1.7523 0.9972 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 N24 mock treatment 0.198 0.019718 0.0171 0.401 0.17463 0.1493 0.265 0.054193 0.0478 0.1237 0.7843 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O01 compound treatment 0.102 -0.076282 -0.0663 0.274 0.04763 0.0407 0.259 0.048193 0.0425 0.0097 0.1099 3187371 PK04Pur_000210 COC(=O)[C@H]1N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O02 compound treatment 1.591 1.4127 0.9592 1.987 1.7606 1.0267 2.158 1.9472 1.1103 1.7876 0.9982 3067973 PK04Pur_000211 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCCN6CCOCC6)c7ccc(cc7)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O03 compound treatment 1.429 1.2507 0.9032 2.788 2.5616 1.1919 2.982 2.7712 1.2678 1.9416 0.9903 3187295 PK04Pur_000212 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O04 compound treatment 0.761 0.58272 0.5068 2.867 2.6406 1.2049 1.849 1.6382 1.0302 1.583 0.9512 3186714 PK04Pur_000213 CC(C)NC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O05 compound treatment 2.459 2.2807 1.1765 2.645 2.4186 1.1673 2.782 2.5712 1.2353 2.0663 0.9997 3187101 PK04Pur_000214 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O06 compound treatment 1.068 0.88972 0.7494 0.96 0.73363 0.6274 3.404 3.1932 1.3276 1.5614 0.9471 3186642 PK04Pur_000215 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O07 compound treatment 0.298 0.11972 0.1041 0.312 0.08563 0.0732 0.921 0.71019 0.6262 0.4639 0.726 3186376 PK04Pur_000216 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O08 compound treatment 0.897 0.71872 0.6251 1.383 1.1566 0.8364 1.405 1.1942 0.8826 1.3534 0.9899 3186789 PK04Pur_000217 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O09 compound treatment 0.929 0.75072 0.6529 0.383 0.15663 0.134 1.103 0.89219 0.7496 0.8871 0.8844 3186584 PK04Pur_000218 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)N4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O10 compound treatment 1.033 0.85472 0.7318 1.533 1.3066 0.8915 1.091 0.88019 0.7436 1.3665 0.9958 3068608 PK04Pur_000219 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O11 mock treatment 0.079 -0.099282 -0.0863 -0.169 -0.39537 -0.3381 -0.151 -0.36181 -0.319 -0.4292 -0.9079 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O12 mock treatment -0.126 -0.30428 -0.2646 -0.327 -0.55337 -0.4733 -0.98 -1.1908 -1.0499 -1.0322 -0.8735 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O13 compound treatment 2.629 2.4507 1.2078 0.522 0.29563 0.2528 0.99 0.77919 0.687 1.24 0.8779 3068067 PK04Pur_000220 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O14 compound treatment 0.943 0.76472 0.6651 1.09 0.86363 0.7081 2.008 1.7972 1.0733 1.4124 0.9757 3187302 PK04Pur_000221 CN1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3c7ccc(CO)cc7)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O15 compound treatment 1.567 1.3887 0.9513 1.833 1.6066 0.9853 3.41 3.1992 1.3284 1.8851 0.988 3186825 PK04Pur_000222 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O16 compound treatment 2.06 1.8817 1.0906 1.177 0.95063 0.7495 1.911 1.7002 1.0475 1.6671 0.9878 3069444 PK04Pur_000223 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(C)c5ccccc53 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O17 compound treatment 2.531 2.3527 1.1901 1.865 1.6386 0.9942 2.663 2.4522 1.2144 1.9622 0.9962 3186422 PK04Pur_000224 CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O18 compound treatment 1.241 1.0627 0.8288 1.307 1.0806 0.8061 0.116 -0.094807 -0.0836 0.8956 0.7727 3189015 PK04Pur_000225 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(C)c5c3cc(C)cc5Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O19 compound treatment 0.453 0.27472 0.2389 0.693 0.46663 0.3991 0.798 0.58719 0.5177 0.6673 0.9587 3187428 PK04Pur_000226 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O20 compound treatment 1.508 1.3297 0.9314 2.175 1.9486 1.0722 1.888 1.6772 1.0411 1.7579 0.9982 3188629 PK04Pur_000227 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6CCOC6=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O21 mock treatment 0.169 -0.0092825 -0.0081 0.051 -0.17537 -0.15 0.083 -0.12781 -0.1127 -0.1563 -0.8325 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O22 compound treatment 1.874 1.6957 1.0432 3.122 2.8956 1.2435 2.875 2.6642 1.2508 2.0423 0.9967 3176043 PK04Pur_000228 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCC[N+](C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O23 mock treatment -0.165 -0.34328 -0.2986 -0.43 -0.65637 -0.5613 -0.181 -0.39181 -0.3454 -0.6959 -0.9617 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 O24 mock treatment 0.425 0.24672 0.2146 0.06 -0.16637 -0.1423 0.508 0.29719 0.262 0.193 0.5254 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P01 compound treatment 0.556 0.37772 0.3285 0.648 0.42163 0.3606 0.732 0.52119 0.4595 0.6632 0.9896 3176207 PK04Pur_000229 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P02 compound treatment 1.768 1.5897 1.0136 2.235 2.0086 1.0858 2.433 2.2222 1.1704 1.8878 0.9983 3562135 PK04Pur_000230 COC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3ccccn3)CC(O2)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P03 compound treatment 1.11 0.93172 0.7698 1.366 1.1396 0.8298 1.184 0.97319 0.7886 1.3788 0.9995 3052544 PK04Pur_000231 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCC[N+](C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P04 compound treatment -0.713 -0.89128 -0.7752 -0.637 -0.86337 -0.7384 -0.742 -0.95281 -0.8401 -1.3589 -0.9986 3561861 PK04Pur_000232 CCOC(=O)C1C2OC3(C=C2)C(N(Cc4ccccc4)C(=O)C13)C(=O)NCc5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P05 compound treatment 0.635 0.45672 0.3972 0.136 -0.09037 -0.0773 0.508 0.29719 0.262 0.336 0.6969 3069399 PK04Pur_000233 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6ccc(I)cc6)c7ccccc73 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P06 compound treatment 0.299 0.12072 0.105 0.5 0.27363 0.234 0.469 0.25819 0.2276 0.3272 0.954 3561916 PK04Pur_000234 COCCCN(CC(O)CO)C[C@]1(O)CCC2[C@]1(C)CCC3[C@@]4(C)CC[C@H](O)C[C@@]54C=C[C@]23C(=C5)C(=O)c6ccc(OC)cc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P07 compound treatment 1.23 1.0517 0.8241 1.885 1.6586 0.9997 1.693 1.4822 0.9834 1.6208 0.9964 2019458 PK04Pur_000235 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccccc2O)c3coc4ccccc4c3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P08 compound treatment 0.818 0.63972 0.5564 0.221 -0.00537 -0.0046 0.378 0.16719 0.1474 0.4037 0.7013 3071461 PK04Pur_000236 CC(=C)C/1CN([C@H](CO)c2ccccc2)C(=O)\C1=C/c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P09 compound treatment 0.087 -0.091282 -0.0794 0.444 0.21763 0.1861 0.229 0.018193 0.016 0.0709 0.3492 3080226 PK04Pur_000237 COc1ccc(NC(=O)O[C@@H]([C@@H](C)CCO)c2ccc(OCCO)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P10 compound treatment 0.451 0.27272 0.2372 0.327 0.10063 0.0861 0.554 0.34319 0.3026 0.3613 0.9171 3070944 PK04Pur_000238 O/N=C(\Cc1ccccc1)/C(=O)NCCCCCNC(=O)OCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P11 mock treatment -0.123 -0.30128 -0.262 0.326 0.09963 0.0852 0.008 -0.20281 -0.1788 -0.2053 -0.6251 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P12 mock treatment 0.22 0.041718 0.0363 -0.038 -0.26437 -0.2261 0.255 0.044193 0.039 -0.0871 -0.3749 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P13 compound treatment 1.794 1.6157 1.021 1.307 1.0806 0.8061 1.671 1.4602 0.9764 1.6186 0.9951 3052888 PK04Pur_000239 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P14 mock treatment 0.69 0.51172 0.445 0.532 0.30563 0.2614 0.51 0.29919 0.2638 0.5602 0.9664 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P15 compound treatment 4.11 3.9317 1.4002 1.848 1.6216 0.9895 1.242 1.0312 0.8149 1.8502 0.9746 3052794 PK04Pur_000240 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P16 mock treatment -0.358 -0.53628 -0.4664 -0.751 -0.97737 -0.8359 -0.731 -0.94181 -0.8304 -1.2313 -0.9717 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P17 compound treatment 0.749 0.57072 0.4964 -0.865 -1.0914 -0.9334 -0.797 -1.0078 -0.8886 -0.7653 -0.5542 3052799 PK04Pur_000241 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P18 mock treatment 0.462 0.28372 0.2468 0.467 0.24063 0.2058 0.464 0.25319 0.2232 0.3902 0.9972 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P19 mock treatment 0.473 0.29472 0.2563 0.689 0.46263 0.3957 0.341 0.13019 0.1148 0.4427 0.9124 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P20 mock treatment 0.398 0.21972 0.1911 0.237 0.01063 0.0091 0.32 0.10919 0.0963 0.1712 0.7992 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P21 mock treatment 0.08 -0.098282 -0.0855 0.364 0.13763 0.1177 0.389 0.17819 0.1571 0.1093 0.5105 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P22 mock treatment 0.364 0.18572 0.1615 0.631 0.40463 0.346 0.316 0.10519 0.0927 0.3466 0.8819 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P23 mock treatment 0.457 0.27872 0.2424 0.46 0.23363 0.1998 0.489 0.27819 0.2453 0.3969 0.9959 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2449 P24 mock treatment 0.344 0.16572 0.1441 0.223 -0.00337 -0.0029 0.265 0.054193 0.0478 0.1091 0.7186 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A01 mock treatment 0.256 0.077718 0.0676 -0.041 -0.26737 -0.2287 0.444 0.23319 0.2056 0.0257 0.0817 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A02 mock treatment 0.726 0.54772 0.4764 0.38 0.15363 0.1314 0.206 -0.004807 -0.0042 0.3484 0.7051 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A03 compound treatment -0.409 -0.58728 -0.5108 0.059 -0.16737 -0.1431 -0.809 -1.0198 -0.8991 -0.8967 -0.8589 315 BSPBio_001281 CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A04 compound treatment 3.319 3.1407 1.3121 1.116 0.88963 0.7208 2.69 2.4792 1.2192 1.8776 0.9725 85 BSPBio_001282 CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)NC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A05 compound treatment -0.157 -0.33528 -0.2916 -1.625 -1.8514 -1.5833 -1.721 -1.9318 -1.7032 -2.0659 -0.8814 29 BSPBio_001283 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCCCCCCCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A06 compound treatment 0.67 0.49172 0.4277 0.795 0.56863 0.4863 1.07 0.85919 0.7329 0.9508 0.9722 302 BSPBio_001284 CCCCC[C@H](O)C/C=C/1\[C@@H](C/C=C\CCCC(=O)O)C=CC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A07 compound treatment 2.787 2.6087 1.2347 3.943 3.7166 1.3433 2.313 2.1022 1.1453 2.1496 0.9979 10 BSPBio_001285 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A08 compound treatment -0.5 -0.67828 -0.5899 -0.348 -0.57437 -0.4912 0.17 -0.040807 -0.036 -0.645 -0.8393 262 BSPBio_001286 CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A09 compound treatment 0.475 0.29672 0.2581 0.648 0.42163 0.3606 0.179 -0.031807 -0.028 0.341 0.7675 100 BSPBio_001287 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)/CCC[C@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A10 compound treatment -2.185 -2.3633 -2.0554 -1.901 -2.1274 -1.8194 -2.095 -2.3058 -2.033 -3.4108 -0.9985 1000034 BSPBio_001288 CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A11 compound treatment 0.278 0.099718 0.0867 -0.437 -0.66337 -0.5673 0.267 0.056193 0.0495 -0.2489 -0.432 148 BSPBio_001289 CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A12 compound treatment -0.358 -0.53628 -0.4664 -0.44 -0.66637 -0.5699 -0.393 -0.60381 -0.5324 -0.9057 -0.9967 122 BSPBio_001290 C(c1c[nH]c2ccccc12)c3c[nH]c4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A13 compound treatment 2.778 2.5997 1.2332 1.819 1.5926 0.9813 3.893 3.6822 1.3853 2.0784 0.9905 150 BSPBio_001291 CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A14 compound treatment -1.419 -1.5973 -1.3892 -1.149 -1.3754 -1.1762 -1.239 -1.4498 -1.2783 -2.2192 -0.9977 31 BSPBio_001292 CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A15 compound treatment -0.519 -0.69728 -0.6064 -0.382 -0.60837 -0.5203 -0.582 -0.79281 -0.699 -1.0541 -0.9929 171 BSPBio_001293 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\CCCCCCCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A16 compound treatment 0.112 -0.066282 -0.0576 1.049 0.82263 0.6874 1.574 1.3632 0.9443 0.9087 0.7771 33 BSPBio_001294 CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A17 compound treatment 1.152 0.97372 0.7894 0.294 0.06763 0.0578 1.266 1.0552 0.8255 0.9657 0.8444 141 BSPBio_001295 CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A18 compound treatment 0.357 0.17872 0.1554 0.564 0.33763 0.2887 0.493 0.28219 0.2488 0.4001 0.972 34 BSPBio_001296 CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A19 compound treatment -0.306 -0.48428 -0.4212 -0.151 -0.37737 -0.3227 0.006 -0.20481 -0.1806 -0.5338 -0.9523 1000003 BSPBio_001297 CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A20 compound treatment 1.48 1.3017 0.9216 2.326 2.0996 1.1054 1.663 1.4522 0.9738 1.7325 0.997 223 BSPBio_001298 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A21 compound treatment 0.331 0.15272 0.1328 0.441 0.21463 0.1836 0.218 0.007193 0.0063 0.1863 0.822 46 BSPBio_001299 CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A22 compound treatment -0.911 -1.0893 -0.9474 -0.487 -0.71337 -0.6101 -0.826 -1.0368 -0.9141 -1.427 -0.9835 268 BSPBio_001300 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A23 mock treatment -1.261 -1.4393 -1.2518 -1.362 -1.5884 -1.3584 -0.981 -1.1918 -1.0508 -2.1137 -0.9946 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 A24 mock treatment -1.21 -1.3883 -1.2074 -0.754 -0.98037 -0.8384 -0.866 -1.0768 -0.9494 -1.7293 -0.9882 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B01 mock treatment 0.15 -0.028282 -0.0246 0.569 0.34263 0.293 -0.022 -0.23281 -0.2053 0.0365 0.1017 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B02 mock treatment 0.849 0.67072 0.5833 0.779 0.55263 0.4726 0.512 0.30119 0.2656 0.763 0.9581 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B03 compound treatment 2.975 2.7967 1.2642 3.614 3.3876 1.3071 3.44 3.2292 1.3323 2.2537 0.9998 1000048 BSPBio_001301 CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B04 compound treatment 4.49 4.3117 1.4345 2.692 2.4656 1.1756 3.919 3.7082 1.3881 2.3084 0.9964 2139 BSPBio_001302 O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H]([C@H]32)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B05 compound treatment 1.686 1.5077 0.9892 1.595 1.3686 0.9125 2.147 1.9362 1.1077 1.7375 0.9968 3650148 BSPBio_001303 C/C(=C/1\C(=O)[C@@H]2[C@@H]3[C@@H](Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O)/O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B06 compound treatment 2.331 2.1527 1.1509 3.036 2.8096 1.2309 1.619 1.4082 0.9595 1.9291 0.9948 3000451 BSPBio_001304 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5cccc(O)c5cc4Cn3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B07 compound treatment 0.696 0.51772 0.4503 2.736 2.5096 1.1832 2.654 2.4432 1.2128 1.6433 0.9373 3000787 BSPBio_001305 [O-][N+](=O)c1ccc(cc1)c2ccc(/C=N/N3CC(=O)NC3=O)o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B08 compound treatment 0.534 0.35572 0.3094 0.69 0.46363 0.3965 -0.165 -0.37581 -0.3313 0.2162 0.359 2127 BSPBio_001306 CC1(C)CCC2=C(O1)c3ccccc3C(=O)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B09 compound treatment 1.545 1.3667 0.944 2.585 2.3586 1.1564 2.354 2.1432 1.1541 1.879 0.9958 35 BSPBio_001307 CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B10 compound treatment -0.627 -0.80528 -0.7004 0.3 0.07363 0.063 1.605 1.3942 0.9548 0.1832 0.1545 3103826 BSPBio_001308 C/C/1=C\CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B11 compound treatment -0.039 -0.21728 -0.189 -0.514 -0.74037 -0.6332 -0.827 -1.0378 -0.915 -1.003 -0.8886 3103827 BSPBio_001309 N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)/NCc2ccc(Cl)cc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B12 compound treatment 0.298 0.11972 0.1041 1.152 0.92563 0.7379 1.417 1.2062 0.8872 0.9984 0.8617 1907748 BSPBio_001310 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B13 compound treatment -0.276 -0.45428 -0.3951 0.252 0.02563 0.0219 0.545 0.33419 0.2947 -0.0453 -0.0919 355 BSPBio_001311 COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B14 compound treatment 1.674 1.4957 0.9855 1.384 1.1576 0.8368 1.826 1.6152 1.0236 1.6431 0.9964 3090091 BSPBio_001312 C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]3(C)[C@H]1C=CC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B15 compound treatment 1.816 1.6377 1.0272 1.903 1.6766 1.0046 1.842 1.6312 1.0282 1.7667 0.9999 357 BSPBio_001313 Cc1cccc(CCN2CCC(CC2)C(=O)c3ccc(NS(=O)(=O)C)cc3)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B16 compound treatment 0.361 0.18272 0.1589 -0.101 -0.32737 -0.28 -0.015 -0.22581 -0.1991 -0.1848 -0.4883 1000105 BSPBio_001314 CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B17 compound treatment 0.017 -0.16128 -0.1403 -0.161 -0.38737 -0.3313 -0.326 -0.53681 -0.4733 -0.5455 -0.9176 39 BSPBio_001315 Nc1c(S(=O)C(F)(F)F)c(C#N)nn1c2c(Cl)cc(cc2Cl)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B18 compound treatment 2.193 2.0147 1.1214 1.738 1.5116 0.9576 1.622 1.4112 0.9604 1.7548 0.9972 1907749 BSPBio_001316 CCOC(=O)CN1C(=O)CC(C[C@@H](O)C2C[C@@H](C)C[C@H](C)C2=O)CC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B19 compound treatment 1.421 1.2427 0.9002 0.849 0.62263 0.5325 2.143 1.9322 1.1067 1.4661 0.9628 359 BSPBio_001317 FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B20 compound treatment 1.926 1.7477 1.057 2.475 2.2486 1.1356 1.861 1.6502 1.0336 1.8626 0.9992 1907750 BSPBio_001318 CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(=C\[C@@H]4CC[C@@H](O)[C@@H](C4)OC)\C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B21 compound treatment 1.308 1.1297 0.8566 1.695 1.4686 0.9445 2.042 1.8312 1.0819 1.6645 0.9954 41 BSPBio_001319 OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B22 compound treatment -0.317 -0.49528 -0.4308 -0.169 -0.39537 -0.3381 1.158 0.94719 0.7764 0.0043 0.0046 2349 BSPBio_001320 CC12CC=C3C(CCC4=CC(=O)C=CC43C)C2CC[C@@H]1C(=O)CN5CCN(CC5)c6cc(nc(n6)N7CCCC7)N8CCCC8 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B23 mock treatment 0.035 -0.14328 -0.1246 0.135 -0.09137 -0.0781 0.251 0.040193 0.0354 -0.0966 -0.6385 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 B24 mock treatment -1.339 -1.5173 -1.3196 -0.216 -0.44237 -0.3783 -0.294 -0.50481 -0.4451 -1.2373 -0.8574 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C01 mock treatment -0.097 -0.27528 -0.2394 -0.81 -1.0364 -0.8863 -0.604 -0.81481 -0.7184 -1.0647 -0.9133 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C02 mock treatment -0.048 -0.22628 -0.1968 1.027 0.80063 0.676 0.744 0.53319 0.4701 0.5481 0.6474 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C03 compound treatment -0.229 -0.40728 -0.3542 -0.538 -0.76437 -0.6537 -0.62 -0.83081 -0.7325 -1.0048 -0.9627 87 BSPBio_001321 CCCCC/C=C\C[C@H](OO)/C=C/C=C\C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C04 compound treatment -0.623 -0.80128 -0.6969 -0.431 -0.65737 -0.5622 -0.397 -0.60781 -0.5359 -1.0363 -0.9931 264 BSPBio_001322 CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C05 compound treatment -0.077 -0.25528 -0.222 0.552 0.32563 0.2785 0.243 0.032193 0.0284 0.049 0.1371 301 BSPBio_001323 COCCCCCCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C06 compound treatment -0.333 -0.51128 -0.4447 0.387 0.16063 0.1374 -0.082 -0.29281 -0.2582 -0.3265 -0.6134 233 BSPBio_001324 CCCCCCCCCCC/C=C\C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C07 compound treatment -0.57 -0.74828 -0.6508 -0.813 -1.0394 -0.8889 -0.146 -0.35681 -0.3146 -1.0706 -0.9344 61 BSPBio_001325 CCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C08 compound treatment -0.274 -0.45228 -0.3934 -0.72 -0.94637 -0.8094 -0.41 -0.62081 -0.5474 -1.0104 -0.9593 256 BSPBio_001326 CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C09 compound treatment -0.082 -0.26028 -0.2264 -0.759 -0.98537 -0.8427 -0.972 -1.1828 -1.0429 -1.2193 -0.8967 90 BSPBio_001327 CCCCC[C@H](OO)/C=C/C=C\CCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C10 compound treatment 2.331 2.1527 1.1509 0.54 0.31363 0.2682 1.315 1.1042 0.8463 1.308 0.8998 221 BSPBio_001328 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C11 compound treatment -0.153 -0.33128 -0.2881 -0.867 -1.0934 -0.9351 -0.309 -0.51981 -0.4583 -0.9708 -0.8985 304 BSPBio_001329 CCCCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C12 compound treatment -0.901 -1.0793 -0.9387 -1.389 -1.6154 -1.3815 -1.272 -1.4828 -1.3074 -2.0944 -0.9874 260 BSPBio_001330 CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C13 compound treatment -0.121 -0.29928 -0.2603 -0.678 -0.90437 -0.7734 0.067 -0.14381 -0.1268 -0.67 -0.8113 1000009 BSPBio_001331 C/C(=C\C=C\C(=C/C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C14 compound treatment 1.289 1.1107 0.8489 3.763 3.5366 1.324 2.494 2.2832 1.1826 1.9373 0.9845 1000007 BSPBio_001332 CCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C15 compound treatment 0.762 0.58372 0.5077 0.836 0.60963 0.5214 0.477 0.26619 0.2347 0.7296 0.9542 3650149 BSPBio_001333 CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C16 compound treatment 2.293 2.1147 1.143 3.597 3.3706 1.3051 2.361 2.1502 1.1555 2.0806 0.9981 55 BSPBio_001334 CC(=CCC/C(=C/CC/C(=C/CSCC(=O)O)/C)/C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C17 compound treatment 0.573 0.39472 0.3433 0.33 0.10363 0.0886 -0.091 -0.30181 -0.2661 0.0957 0.216 143 BSPBio_001335 CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C18 compound treatment 0.86 0.68172 0.5929 -0.015 -0.24137 -0.2064 0.451 0.24019 0.2118 0.3454 0.5213 217 BSPBio_001336 O[C@@H](COc1cccc(c1)C(F)(F)F)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C19 compound treatment 0.168 -0.010282 -0.0089 0.541 0.31463 0.2691 0.652 0.44119 0.389 0.3748 0.7922 50 BSPBio_001337 CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C20 compound treatment 0.672 0.49372 0.4294 1.256 1.0296 0.7846 0.908 0.69719 0.6147 1.0558 0.9728 231 BSPBio_001338 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C21 compound treatment -0.64 -0.81828 -0.7117 -0.744 -0.97037 -0.8299 -1.126 -1.3368 -1.1786 -1.5705 -0.9769 89 BSPBio_001339 CCCCC[C@H](OO)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C22 compound treatment -0.075 -0.25328 -0.2203 -0.028 -0.25437 -0.2175 0.036 -0.17481 -0.1541 -0.3418 -0.9882 92 BSPBio_001340 CCCCC/C=C\CC1OC1CCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C23 mock treatment -1.551 -1.7293 -1.504 -1.383 -1.6094 -1.3764 -1.082 -1.2928 -1.1398 -2.3211 -0.9937 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 C24 mock treatment -1.591 -1.7693 -1.5388 -1.703 -1.9294 -1.65 -1.362 -1.5728 -1.3867 -2.6417 -0.9975 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D01 mock treatment 0.291 0.11272 0.098 0.769 0.54263 0.4641 1.397 1.1862 0.8794 0.8323 0.8329 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D02 mock treatment 0.059 -0.11928 -0.1037 1.082 0.85563 0.7041 0.667 0.45619 0.4022 0.5788 0.7081 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D03 compound treatment 0.987 0.80872 0.7034 1.248 1.0216 0.7812 0.478 0.26719 0.2356 0.9931 0.9219 43 BSPBio_001341 Fc1ccc(cc1)C(N2CCN(C/C=C/c3ccccc3)CC2)c4ccc(F)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D04 compound treatment 0.965 0.78672 0.6842 1.295 1.0686 0.8011 2.146 1.9352 1.1074 1.4969 0.9793 1531 BSPBio_001342 O=c1n([se]c2ccccc12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D05 compound treatment -0.601 -0.77928 -0.6778 2.607 2.3806 1.1604 5.205 4.9942 1.4996 1.1445 0.5684 23081 BSPBio_001343 Fc1ccc(cc1)C(CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4)c5ccc(F)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D06 compound treatment -0.134 -0.31228 -0.2716 -0.524 -0.75037 -0.6417 -0.306 -0.51681 -0.4557 -0.7904 -0.9493 1875 BSPBio_001344 FC(F)(F)c1ccccc1n2ccnc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D07 compound treatment 0.705 0.52672 0.4581 0.733 0.50663 0.4333 1.255 1.0442 0.8207 0.9884 0.9551 907317 BSPBio_001345 COC(=O)c1c(C)[nH]c(C)c1C(=O)c2ccccc2Cc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D08 compound treatment 0.553 0.37472 0.3259 0.924 0.69763 0.5966 -0.056 -0.26681 -0.2352 0.3968 0.5516 2372 BSPBio_001346 COc1cc(ccc1OC(F)F)c2ccc(=O)[nH]n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D09 compound treatment 2.746 2.5677 1.2279 2.181 1.9546 1.0736 2.165 1.9542 1.1119 1.9708 0.9983 70 BSPBio_001347 CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D10 compound treatment 2.229 2.0507 1.1293 2.227 2.0006 1.084 2.243 2.0322 1.1298 1.9302 0.9998 1196 BSPBio_001348 CCCOc1ccccc1c2nc3[nH]nnc3c(=O)[nH]2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D11 compound treatment 0.211 0.032718 0.0285 0.13 -0.09637 -0.0824 0.165 -0.045807 -0.0404 -0.0545 -0.5669 72 BSPBio_001349 Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D12 compound treatment 3.168 2.9897 1.292 2.307 2.0806 1.1014 0.064 -0.14681 -0.1294 1.3071 0.7677 3650151 BSPBio_001350 CC[C@]1(CCCN2CCc3c4C21)C=C(C)n4c5ccccc35 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D13 compound treatment 0.636 0.45772 0.3981 0.663 0.43663 0.3734 0.833 0.62219 0.5486 0.7621 0.9849 74 BSPBio_001351 COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D14 compound treatment 1.836 1.6577 1.0328 1.429 1.2026 0.854 1.379 1.1682 0.8723 1.593 0.9962 3177531 BSPBio_001352 COc1cc2CCn3c(c/c(=N\c4c(C)cc(C)cc4C)/n(C)c3=O)-c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D15 compound treatment 1.222 1.0437 0.8206 0.773 0.54663 0.4675 1.203 0.99219 0.7974 1.2041 0.9741 76 BSPBio_001353 CC1(C)[C@@H](O)C[C@@H]2[C@]1(O)[C@H](O)C[C@@]3(C[C@@](C)(O)C4CC[C@H]3[C@@]2(C)O)[C@@H]4O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D16 compound treatment 0.164 -0.014282 -0.0124 0.928 0.70163 0.6 0.67 0.45919 0.4049 0.573 0.7915 1907751 BSPBio_001354 CN/C(=N\c1ccc(cc1)C2=NNC(=O)CC2C)/NC#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D17 compound treatment -0.556 -0.73428 -0.6386 2.647 2.4206 1.1676 2.917 2.7062 1.2575 1.0315 0.5633 78 BSPBio_001355 C[C@]1(Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O)C3CCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D18 compound treatment 0.294 0.11572 0.1006 0.451 0.22463 0.1921 0.34 0.12919 0.1139 0.2348 0.9584 1000092 BSPBio_001356 COc1ccc(cc1OC2CCCC2)C3CNC(=O)C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D19 compound treatment 0.88 0.70172 0.6103 1.373 1.1466 0.8326 1.349 1.1382 0.8603 1.3297 0.9895 1719 BSPBio_001357 COc1ccc(cc1)[C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D20 compound treatment 0.573 0.39472 0.3433 0.326 0.09963 0.0852 0.649 0.43819 0.3863 0.4704 0.8981 2270 BSPBio_001358 CCCCOc1cc(CC2CNC(=O)N2)ccc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D21 compound treatment 0.067 -0.11128 -0.0968 -0.177 -0.40337 -0.345 -0.191 -0.40181 -0.3543 -0.4596 -0.9121 362 BSPBio_001359 CCN(CC)CC(=O)Nc1c(C)cccc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D22 compound treatment 0.606 0.42772 0.372 0.027 -0.19937 -0.1705 0.41 0.19919 0.1756 0.2177 0.4889 1865 BSPBio_001360 Clc1cccc(Nc2nnc(c3ccccc3)c4ccccc24)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D23 mock treatment 0.55 0.37172 0.3233 0.4 0.17363 0.1485 0.224 0.013193 0.0116 0.2791 0.7841 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 D24 mock treatment -0.978 -1.1563 -1.0056 -1.136 -1.3624 -1.1651 -0.513 -0.72381 -0.6382 -1.6217 -0.9733 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E01 mock treatment -0.047 -0.22528 -0.1959 -0.258 -0.48437 -0.4142 0.672 0.46119 0.4066 -0.1175 -0.1918 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E02 mock treatment -0.814 -0.99228 -0.863 -0.838 -1.0644 -0.9103 -1.052 -1.2628 -1.1134 -1.6666 -0.9937 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E03 compound treatment 0.533 0.35472 0.3085 0.0 -0.22637 -0.1936 -0.121 -0.33181 -0.2925 -0.1026 -0.2195 308 BSPBio_001361 CCCCC/C=C/C=C/1\[C@@H](C/C=C\CCCC(=O)O)C=CC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E04 compound treatment 0.299 0.12072 0.105 0.364 0.13763 0.1177 0.024 -0.18681 -0.1647 0.0335 0.1468 94 BSPBio_001362 CCCCCC1OC1C/C=C\CCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E05 compound treatment 0.167 -0.011282 -0.0098 0.055 -0.17137 -0.1466 -0.301 -0.51181 -0.4513 -0.3508 -0.7392 147 BSPBio_001363 CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E06 compound treatment -1.064 -1.2423 -1.0804 -1.096 -1.3224 -1.1309 -1.236 -1.4468 -1.2756 -2.0132 -0.9975 1000018 BSPBio_001364 CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E07 compound treatment -0.158 -0.33628 -0.2925 -0.326 -0.55237 -0.4724 -1.177 -1.3878 -1.2236 -1.148 -0.8543 259 BSPBio_001365 CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E08 compound treatment -1.341 -1.5193 -1.3213 -1.743 -1.9694 -1.6842 -1.318 -1.5288 -1.3479 -2.5135 -0.9936 3650153 BSPBio_001366 CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E09 compound treatment -0.663 -0.84128 -0.7317 -0.62 -0.84637 -0.7238 -0.585 -0.79581 -0.7016 -1.2454 -0.9998 272 BSPBio_001367 OC(=O)CCCCCCCCCCCCCCCC#C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E10 compound treatment -0.264 -0.44228 -0.3847 -0.131 -0.35737 -0.3056 -0.314 -0.52481 -0.4627 -0.6657 -0.9864 3650154 BSPBio_001368 CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E11 compound treatment -1.286 -1.4643 -1.2735 -1.059 -1.2854 -1.0993 -1.115 -1.3258 -1.1689 -2.0448 -0.9982 300 BSPBio_001369 O[C@@H](CCc1ccccc1)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E12 compound treatment -1.524 -1.7023 -1.4805 -0.429 -0.65537 -0.5605 -0.512 -0.72281 -0.6373 -1.5463 -0.9061 3650155 BSPBio_001370 CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E13 compound treatment 1.802 1.6237 1.0233 2.025 1.7986 1.0363 2.817 2.6062 1.2412 1.9057 0.9959 109 BSPBio_001371 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E14 compound treatment -0.391 -0.56928 -0.4951 -0.096 -0.32237 -0.2757 -0.058 -0.26881 -0.237 -0.5819 -0.9473 22 BSPBio_001372 CCCCC/C=C\C/C=C\CCCCCCCC(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E15 compound treatment 0.878 0.69972 0.6086 1.101 0.87463 0.7135 1.291 1.0802 0.8362 1.2461 0.9917 179 BSPBio_001373 CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E16 compound treatment -0.065 -0.24328 -0.2116 -0.305 -0.53137 -0.4544 0.23 0.019193 0.0169 -0.3748 -0.7472 270 BSPBio_001374 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E17 compound treatment -0.283 -0.46128 -0.4012 0.27 0.04363 0.0373 0.21 -8.0702E-4 -7.0E-4 -0.2105 -0.5224 81 BSPBio_001375 CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E18 compound treatment -0.311 -0.48928 -0.4255 -0.262 -0.48837 -0.4177 -0.395 -0.60581 -0.5341 -0.7952 -0.9934 229 BSPBio_001376 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E19 compound treatment 0.151 -0.027282 -0.0237 0.27 0.04363 0.0373 0.212 0.001193 0.0011 0.0085 0.1911 183 BSPBio_001377 CCCCCCCCCCCCCCCCOCC(CO)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E20 compound treatment -1.073 -1.2513 -1.0883 -1.363 -1.5894 -1.3593 -1.43 -1.6408 -1.4467 -2.2483 -0.9932 186 BSPBio_001378 CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E21 compound treatment -1.12 -1.2983 -1.1291 -1.029 -1.2554 -1.0736 -1.074 -1.2848 -1.1328 -1.9258 -0.9997 181 BSPBio_001379 CCCCCCCCCCCCCCCCOCC(CO)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E22 compound treatment -0.713 -0.89128 -0.7752 -0.756 -0.98237 -0.8401 -0.96 -1.1708 -1.0323 -1.5286 -0.9924 113 BSPBio_001380 CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E23 mock treatment -1.582 -1.7603 -1.5309 -1.56 -1.7864 -1.5277 -1.597 -1.8078 -1.5939 -2.6862 -0.9998 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 E24 mock treatment -1.368 -1.5463 -1.3448 -1.119 -1.3454 -1.1506 -1.448 -1.6588 -1.4625 -2.2851 -0.9953 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F01 mock treatment 0.519 0.34072 0.2963 0.846 0.61963 0.5299 0.974 0.76319 0.6729 0.8655 0.955 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F02 mock treatment 2.895 2.7167 1.252 1.881 1.6546 0.9986 2.728 2.5172 1.2259 2.0072 0.9952 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F03 compound treatment 2.973 2.7947 1.2639 2.129 1.9026 1.0616 3.084 2.8732 1.2833 2.0835 0.9965 80 BSPBio_001381 CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F04 compound treatment 0.275 0.096718 0.0841 0.353 0.12663 0.1083 0.246 0.035193 0.031 0.129 0.9176 327 BSPBio_001382 NCCNS(=O)(=O)c1cccc2c(Cl)cccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F05 compound treatment 3.253 3.0747 1.3035 3.874 3.6476 1.3361 3.684 3.4732 1.362 2.3103 0.9998 372 BSPBio_001383 COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F06 compound treatment 2.413 2.2347 1.1675 2.484 2.2576 1.1373 2.601 2.3902 1.203 2.0253 0.9997 47 BSPBio_001384 CC(=CCC/C(=C/CC/C(=C/CSC[C@H](NC(=O)C)C(=O)O)/C)/C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F07 compound treatment 1.985 1.8067 1.0721 2.356 2.1296 1.1117 2.533 2.3222 1.1902 1.948 0.999 82 BSPBio_001385 Nc1cc(nc(N)[n+]1[O-])N2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F08 compound treatment 1.564 1.3857 0.9504 0.539 0.31263 0.2674 1.241 1.0302 0.8145 1.1733 0.9167 3650156 BSPBio_001386 Cc1ccc(C(=O)C2CCCCO2)c3nc4c(C(=O)C5CCCCO5)c(N)c(=O)c(C)c4oc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F09 compound treatment 0.961 0.78272 0.6807 0.457 0.23063 0.1972 0.626 0.41519 0.3661 0.7183 0.9004 84 BSPBio_001387 Nc1cc(nc(N)[n+]1OS(=O)(=O)O)N2CCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F10 compound treatment 0.552 0.37372 0.325 1.017 0.79063 0.6707 1.399 1.1882 0.8802 1.0831 0.9391 1907752 BSPBio_001388 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc(O)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F11 compound treatment -0.158 -0.33628 -0.2925 0.114 -0.11237 -0.0961 0.324 0.11319 0.0998 -0.1667 -0.5152 86 BSPBio_001389 COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCCN(C)Cc3ccccc3)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F12 compound treatment 0.634 0.45572 0.3963 1.255 1.0286 0.7842 1.598 1.3872 0.9524 1.2315 0.9503 331 BSPBio_001390 COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F13 compound treatment -0.132 -0.31028 -0.2699 -0.497 -0.72337 -0.6186 -0.374 -0.58481 -0.5156 -0.8107 -0.9545 110 BSPBio_001391 COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F14 compound treatment 2.5 2.3217 1.1843 2.041 1.8146 1.0403 3.79 3.5792 1.374 2.0777 0.9936 333 BSPBio_001392 NC(=S)/C(=C/c1ccc(O)c(O)c1)/C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F15 compound treatment 2.076 1.8977 1.0944 1.898 1.6716 1.0032 0.735 0.52419 0.4622 1.4779 0.9505 112 BSPBio_001393 OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F16 compound treatment 0.186 0.0077175 0.0067 0.71 0.48363 0.4136 1.126 0.91519 0.761 0.682 0.7874 203 BSPBio_001394 NC(=C(C#N)C#N)/C(=C/c1ccc2[nH]ccc2c1)/C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F17 compound treatment 2.384 2.2057 1.1617 2.412 2.1856 1.1231 2.213 2.0022 1.123 1.9676 0.9999 907431 BSPBio_001395 COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F18 compound treatment 1.0 0.82172 0.7147 0.941 0.71463 0.6112 0.99 0.77919 0.687 1.1621 0.9979 3 BSPBio_001396 Oc1ccc(/C=C(\C#N)/C(=O)NCc2ccccc2)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F19 compound treatment 0.026 -0.15228 -0.1324 -0.242 -0.46837 -0.4006 -0.422 -0.63281 -0.5579 -0.6299 -0.9005 115 BSPBio_001397 COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC(C)C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F20 compound treatment -0.711 -0.88928 -0.7734 -1.0 -1.2264 -1.0488 -0.989 -1.1998 -1.0578 -1.6628 -0.9907 208 BSPBio_001398 CC(C)(C)c1cc(/C=C(\C#N)/C(=S)N)cc(c1O)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F21 compound treatment 1.455 1.2767 0.9126 1.34 1.1136 0.8195 0.796 0.58519 0.516 1.2979 0.9754 117 BSPBio_001399 CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F22 compound treatment 0.852 0.67372 0.5859 1.083 0.85663 0.7046 1.127 0.91619 0.7615 1.1847 0.9943 BSPBio_001400 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F23 mock treatment 0.042 -0.13628 -0.1185 -0.124 -0.35037 -0.2996 -0.348 -0.55881 -0.4927 -0.5259 -0.8933 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 F24 mock treatment -1.102 -1.2803 -1.1135 -0.171 -0.39737 -0.3398 -0.653 -0.86381 -0.7616 -1.2788 -0.9192 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G01 mock treatment 0.358 0.17972 0.1563 0.645 0.41863 0.358 0.822 0.61119 0.5389 0.6081 0.9136 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G02 mock treatment 0.507 0.32872 0.2859 1.523 1.2966 0.888 1.345 1.1342 0.8587 1.1735 0.9255 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G03 compound treatment 2.204 2.0257 1.1238 2.842 2.6156 1.2008 3.043 2.8322 1.2771 2.0795 0.9986 83 BSPBio_001401 CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G04 compound treatment 0.804 0.62572 0.5442 0.115 -0.11137 -0.0952 0.127 -0.083807 -0.0739 0.2165 0.3885 191 BSPBio_001402 CCCc1c(O)c(ccc1OCCCCc2nnn[nH]2)C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G05 compound treatment 0.333 0.15472 0.1346 -0.86 -1.0864 -0.9291 -0.239 -0.44981 -0.3966 -0.6877 -0.6748 173 BSPBio_001403 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G06 compound treatment 0.323 0.14472 0.1259 0.184 -0.04237 -0.0362 -0.057 -0.26781 -0.2361 -0.0846 -0.3132 42 BSPBio_001404 CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G07 compound treatment -0.698 -0.87628 -0.7621 -0.278 -0.50437 -0.4313 -0.774 -0.98481 -0.8683 -1.1904 -0.9652 177 BSPBio_001405 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G08 compound treatment -0.884 -1.0623 -0.9239 -1.291 -1.5174 -1.2977 -0.861 -1.0718 -0.945 -1.8282 -0.9871 111 BSPBio_001406 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G09 compound treatment -1.184 -1.3623 -1.1848 -1.185 -1.4114 -1.207 -1.187 -1.3978 -1.2324 -2.0925 -0.9999 175 BSPBio_001407 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G10 compound treatment -0.219 -0.39728 -0.3455 0.403 0.17663 0.1511 1.262 1.0512 0.8237 0.3633 0.401 36 BSPBio_001408 CCCCCCCCCCCCCC(=O)N[C@H](C)[C@@H](O)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G11 compound treatment -0.723 -0.90128 -0.7839 -0.908 -1.1344 -0.9701 -0.842 -1.0528 -0.9282 -1.5486 -0.996 102 BSPBio_001409 C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCC[C@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G12 compound treatment -0.712 -0.89028 -0.7743 -0.543 -0.76937 -0.658 -0.448 -0.65881 -0.5809 -1.1623 -0.9931 1000002 BSPBio_001410 CCCCCCCCCCCCCC(=O)N[C@@H](C)[C@H](O)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G13 compound treatment 3.359 3.1807 1.3173 2.908 2.6816 1.2114 2.427 2.2162 1.1692 2.1349 0.9987 98 BSPBio_001411 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCC[C@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G14 compound treatment 1.031 0.85272 0.7308 0.832 0.60563 0.5179 1.34 1.1292 0.8566 1.2155 0.9807 227 BSPBio_001412 CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G15 compound treatment 1.384 1.2057 0.8864 2.195 1.9686 1.0768 1.227 1.0162 0.8083 1.6001 0.9926 118 BSPBio_001413 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G16 compound treatment 1.505 1.3267 0.9303 2.024 1.7976 1.0361 2.036 1.8252 1.0804 1.7591 0.9981 8 BSPBio_001414 CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G17 compound treatment 0.632 0.45372 0.3946 0.954 0.72763 0.6223 0.422 0.21119 0.1862 0.6946 0.9139 276 BSPBio_001415 CCCCCCCCCCCCCCC(F)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G18 compound treatment -0.167 -0.34528 -0.3003 -0.27 -0.49637 -0.4245 0.07 -0.14081 -0.1241 -0.4901 -0.9168 136 BSPBio_001416 COC(C)(C)CCCC(C)C/C=C/C(=C/C(=O)O)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G19 compound treatment -1.185 -1.3633 -1.1857 -0.893 -1.1194 -0.9573 -1.547 -1.7578 -1.5498 -2.132 -0.9809 274 BSPBio_001417 CCCCCCCCCCCCC(O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G20 compound treatment -0.35 -0.52828 -0.4595 -1.062 -1.2884 -1.1018 -0.215 -0.42581 -0.3754 -1.1182 -0.8935 310 BSPBio_001418 CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G21 compound treatment -0.29 -0.46828 -0.4073 -0.66 -0.88637 -0.758 -0.541 -0.75181 -0.6629 -1.0555 -0.9717 130 BSPBio_001419 C/C(=C\C=C\C(=C\C(=O)Nc1ccc(O)cc1)\C)/C=C/C2=C(C)CCCC2(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G22 compound treatment -0.821 -0.99928 -0.8691 -0.884 -1.1104 -0.9496 -0.935 -1.1458 -1.0102 -1.6333 -0.9981 309 BSPBio_001420 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G23 mock treatment -1.406 -1.5843 -1.3779 -1.355 -1.5814 -1.3524 -1.32 -1.5308 -1.3497 -2.3556 -1.0 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 G24 mock treatment -1.209 -1.3873 -1.2065 -1.31 -1.5364 -1.3139 -0.884 -1.0948 -0.9653 -2.0125 -0.9922 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H01 mock treatment 1.442 1.2637 0.9079 3.468 3.2416 1.2895 1.359 1.1482 0.8644 1.7677 0.9829 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H02 mock treatment 0.241 0.062718 0.0545 0.463 0.23663 0.2024 0.221 0.010193 0.009 0.1535 0.7318 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H03 compound treatment 2.468 2.2897 1.1782 3.926 3.6996 1.3415 2.38 2.1692 1.1595 2.1242 0.9978 119 BSPBio_001421 OC(=O)c1ccccc1Nc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H04 compound treatment 0.888 0.70972 0.6172 1.689 1.4626 0.9426 2.404 2.1932 1.1645 1.5729 0.9707 556 BSPBio_001422 COc1cc2ncc(nc2cc1OC)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H05 compound treatment 1.031 0.85272 0.7308 1.913 1.6866 1.0073 2.543 2.3322 1.1921 1.6917 0.9817 121 BSPBio_001423 OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H06 compound treatment 0.456 0.27772 0.2415 1.133 0.90663 0.729 1.033 0.82219 0.7136 0.9723 0.9275 3001878 BSPBio_001424 Cc1[nH]c(=O)c([N+]#[C-])cc1c2ccncc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H07 compound treatment 1.511 1.3327 0.9324 1.716 1.4896 0.951 1.42 1.2092 0.8884 1.6002 0.9996 2450 BSPBio_001425 Oc1ccc(cc1n2c(=O)[nH]c3cc(ccc23)C(F)(F)F)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H08 compound treatment 1.173 0.99472 0.799 1.821 1.5946 0.9819 1.173 0.96219 0.7835 1.4805 0.9945 2080829 BSPBio_001426 OCC1(CO)N2CCC(CC2)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H09 compound treatment 1.099 0.92072 0.7645 0.761 0.53463 0.4572 0.781 0.57019 0.5027 0.9956 0.9734 124 BSPBio_001427 CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c6ccccc56)CC[C@@]3(O)C2=CC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H10 compound treatment 1.405 1.2267 0.8943 1.646 1.4196 0.9291 0.803 0.59219 0.5221 1.3542 0.9734 1907753 BSPBio_001428 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H11 compound treatment 0.121 -0.057282 -0.0498 0.083 -0.14337 -0.1226 -0.689 -0.89981 -0.7933 -0.5576 -0.6933 126 BSPBio_001429 CC1(C)Oc2ccc(C#N)cc2[C@@H](OC3=CC(=O)CC3)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H12 compound treatment -1.143 -1.3213 -1.1491 -0.778 -1.0044 -0.859 -0.846 -1.0568 -0.9318 -1.6973 -0.9922 354 BSPBio_001430 Nc1ccc2C(=O)NC(=O)c3cccc1c32 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H13 compound treatment 1.642 1.4637 0.9756 0.748 0.52163 0.4461 2.81 2.5992 1.24 1.5367 0.9372 128 BSPBio_001431 CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@@]52O[C@@H]5[C@H]1O)[C@@H]6OC(C)(C)[C@H]7C[C@@H]8C(=C)Cc9c(Cl)cc%10[nH]c4c6c%10c9[C@@]87O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H14 compound treatment 2.208 2.0297 1.1247 2.077 1.8506 1.0491 2.346 2.1352 1.1524 1.9204 0.9992 445 BSPBio_001432 NC(=O)c1cccc(N)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H15 compound treatment 3.514 3.3357 1.3364 1.345 1.1186 0.8215 2.548 2.3372 1.1931 1.9347 0.9816 2474 BSPBio_001433 Nc1nc(N)c(nc1Cl)C(=O)NC(=N)Nc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H16 compound treatment 1.217 1.0387 0.8185 3.808 3.5816 1.329 2.673 2.4622 1.2162 1.942 0.9815 1907754 BSPBio_001434 CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H17 compound treatment 0.6 0.42172 0.3668 0.296 0.06963 0.0595 0.14 -0.070807 -0.0624 0.2101 0.5576 3046406 BSPBio_001435 Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H18 compound treatment 3.415 3.2367 1.3243 1.659 1.4326 0.9332 2.596 2.3852 1.2021 1.9974 0.9901 336 BSPBio_001436 COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H19 compound treatment 0.035 -0.14328 -0.1246 0.584 0.35763 0.3059 0.555 0.34419 0.3035 0.2798 0.6239 1126 BSPBio_001437 O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H20 compound treatment 2.036 1.8577 1.0847 2.183 1.9566 1.0741 1.879 1.6682 1.0386 1.8461 0.9998 154 BSPBio_001438 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H21 compound treatment 0.992 0.81372 0.7077 0.892 0.66563 0.5693 0.892 0.68119 0.6006 1.084 0.9955 2117626 BSPBio_001439 Fc1ccc(cc1)C(CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34)c5ccc(F)cc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H22 compound treatment 1.602 1.4237 0.9628 2.278 2.0516 1.0952 1.608 1.3972 0.9558 1.74 0.998 401 BSPBio_001440 COc1cccc2c1cc([N+](=O)[O-])c3c(cc4OCOc4c23)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H23 mock treatment -0.353 -0.53128 -0.4621 -0.19 -0.41637 -0.3561 -1.312 -1.5228 -1.3426 -1.2475 -0.8522 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 H24 mock treatment -0.403 -0.58128 -0.5055 -0.075 -0.30137 -0.2577 -0.205 -0.41581 -0.3666 -0.6523 -0.9656 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I01 mock treatment 0.61 0.43172 0.3755 0.6 0.37363 0.3195 0.683 0.47219 0.4163 0.6416 0.9943 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I02 mock treatment 0.127 -0.051282 -0.0446 0.495 0.26863 0.2297 0.54 0.32919 0.2902 0.2745 0.7361 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I03 compound treatment 0.336 0.15772 0.1372 0.114 -0.11237 -0.0961 -0.004 -0.21481 -0.1894 -0.0856 -0.3387 299 BSPBio_001441 CCCCCCCCCCOCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I04 compound treatment -0.284 -0.46228 -0.4021 -0.918 -1.1444 -0.9787 0.083 -0.12781 -0.1127 -0.8622 -0.8103 184 BSPBio_001442 CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SCC(NC(=O)C)C(=O)O)[C@@H](O)CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I05 compound treatment 0.846 0.66772 0.5807 1.573 1.3466 0.9051 1.593 1.3822 0.9507 1.4068 0.98 13 BSPBio_001443 CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I06 compound treatment 1.802 1.6237 1.0233 1.652 1.4256 0.931 1.218 1.0072 0.8042 1.5926 0.9953 14 BSPBio_001444 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I07 compound treatment -0.252 -0.43028 -0.3742 0.231 0.00463 0.004 0.06 -0.15081 -0.133 -0.2905 -0.7315 64 BSPBio_001445 CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I08 compound treatment 1.876 1.6977 1.0437 1.984 1.7576 1.0259 2.078 1.8672 1.0909 1.8248 0.9997 123 BSPBio_001446 CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I09 compound treatment 0.058 -0.12028 -0.1046 -0.13 -0.35637 -0.3048 0.615 0.40419 0.3564 -0.0306 -0.0637 137 BSPBio_001447 CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I10 compound treatment 3.0 2.8217 1.2679 2.202 1.9756 1.0784 2.161 1.9502 1.111 1.9961 0.9974 40 BSPBio_001448 CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I11 compound treatment -1.049 -1.2273 -1.0674 -0.89 -1.1164 -0.9547 -1.189 -1.3998 -1.2342 -1.88 -0.9945 146 BSPBio_001449 CCCCCC#CCC#CCC#CCC#CCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I12 compound treatment -0.309 -0.48728 -0.4238 -0.192 -0.41837 -0.3578 -0.171 -0.38181 -0.3366 -0.6456 -0.9951 66 BSPBio_001450 CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I13 compound treatment 1.041 0.86272 0.7358 2.153 1.9266 1.0672 1.699 1.4882 0.9853 1.6098 0.9887 144 BSPBio_001451 CCCCCCCCC#CCC#CCC#CCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I14 compound treatment 0.34 0.16172 0.1406 0.543 0.31663 0.2708 1.186 0.97519 0.7896 0.6934 0.8192 69 BSPBio_001452 CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I15 compound treatment 0.463 0.28472 0.2476 -0.196 -0.42237 -0.3612 -0.047 -0.25781 -0.2273 -0.1968 -0.3989 145 BSPBio_001453 CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I16 compound treatment 0.197 0.018718 0.0163 -0.688 -0.91437 -0.782 -0.681 -0.89181 -0.7863 -0.896 -0.8079 318 BSPBio_001454 CCCCCCCCCCCCCCCC(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I17 compound treatment 2.564 2.3857 1.1962 1.892 1.6656 1.0016 0.273 0.062193 0.0548 1.3006 0.8331 120 BSPBio_001455 O=Cc1c2[nH]c3ccccc3c2cc4[nH]c5ccccc5c14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I18 compound treatment -1.011 -1.1893 -1.0343 -1.211 -1.4374 -1.2293 -1.02 -1.2308 -1.0852 -1.9334 -0.9973 114 BSPBio_001456 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I19 compound treatment 1.442 1.2637 0.9079 0.317 0.09063 0.0775 0.441 0.23019 0.203 0.6861 0.7349 257 BSPBio_001457 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I20 compound treatment -0.738 -0.91628 -0.7969 -0.432 -0.65837 -0.5631 -0.583 -0.79381 -0.6999 -1.1892 -0.9904 190 BSPBio_001458 CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I21 compound treatment -0.838 -1.0163 -0.8839 -1.011 -1.2374 -1.0582 -0.729 -0.93981 -0.8286 -1.5997 -0.9944 258 BSPBio_001459 CCCCCCCCCCC/C=C\C(C)(C)/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I22 compound treatment 1.586 1.4077 0.9576 1.849 1.6226 0.9898 2.556 2.3452 1.1946 1.814 0.995 212 BSPBio_001460 CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I23 mock treatment -1.632 -1.8103 -1.5744 -1.467 -1.6934 -1.4482 -1.482 -1.6928 -1.4925 -2.6068 -0.9994 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 I24 mock treatment -1.291 -1.4693 -1.2779 -1.077 -1.3034 -1.1147 -0.92 -1.1308 -0.997 -1.9569 -0.9948 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J01 mock treatment -0.524 -0.70228 -0.6108 -0.693 -0.91937 -0.7863 -0.403 -0.61381 -0.5412 -1.119 -0.9875 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J02 mock treatment 1.714 1.5357 0.9977 1.221 0.99463 0.7694 1.537 1.3262 0.9314 1.5579 0.9944 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J03 compound treatment 2.357 2.1787 1.1563 3.133 2.9066 1.2451 2.101 1.8902 1.0966 2.0195 0.9986 3104408 BSPBio_001461 CC(N/C(=N\C#N)/Nc1ccncc1)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J04 compound treatment 1.583 1.4047 0.9566 2.062 1.8356 1.0455 1.994 1.7832 1.0696 1.7735 0.9989 1907755 BSPBio_001462 COCc1nc2n(CC(C)C)c(=O)n(C)c(=O)c2[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J05 compound treatment 2.982 2.8037 1.2652 3.17 2.9436 1.2503 3.114 2.9032 1.2877 2.1958 0.9999 2431 BSPBio_001463 CCN(CC)CCNC(=O)c1ccc(N)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J06 compound treatment 2.525 2.3467 1.189 2.648 2.4216 1.1678 2.612 2.4012 1.2051 2.0565 0.9999 1907756 BSPBio_001464 Clc1ccc2ncnc(NCc3ccc4OCOc4c3)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J07 compound treatment 0.723 0.54472 0.4737 1.727 1.5006 0.9543 0.53 0.31919 0.2814 0.987 0.8956 1489 BSPBio_001465 CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J08 compound treatment -0.374 -0.55228 -0.4803 0.14 -0.08637 -0.0739 0.055 -0.15581 -0.1374 -0.3993 -0.7906 155 BSPBio_001466 CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J09 compound treatment 0.59 0.41172 0.3581 0.919 0.69263 0.5924 0.563 0.35219 0.3105 0.728 0.9596 3177396 BSPBio_001467 COc1ccc2nccc([C@H](O)[C@H]3CC4CCN3C[C@@H]4C=C)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J10 compound treatment -0.994 -1.1723 -1.0195 -0.693 -0.91937 -0.7863 0.042 -0.16881 -0.1488 -1.1285 -0.8707 361 BSPBio_001468 CC(C)(c1ccc(OCC2CO2)cc1)c3ccc(OCC4CO4)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J11 compound treatment 1.81 1.6317 1.0255 1.96 1.7336 1.0197 1.588 1.3772 0.949 1.7288 0.9994 3650157 BSPBio_001469 COc1ccc2nccc([C@H](O)[C@@H]3CC4CCN3CC4C=C)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J12 compound treatment 0.227 0.048718 0.0424 1.424 1.1976 0.8521 1.462 1.2512 0.9042 1.0385 0.8353 3554511 BSPBio_001470 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@@]2(O)C[C@@H](O)[C@H](C)[C@H](O2)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J13 compound treatment -0.375 -0.55328 -0.4812 -0.092 -0.31837 -0.2723 0.156 -0.054807 -0.0483 -0.4629 -0.8341 907369 BSPBio_001471 CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J14 compound treatment 3.505 3.3267 1.3353 3.859 3.6326 1.3345 4.365 4.1542 1.4321 2.3682 0.9994 365 BSPBio_001472 CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)c1ccccc1OCCOc2ccccc2N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J15 compound treatment 1.83 1.6517 1.0311 2.218 1.9916 1.082 2.006 1.7952 1.0727 1.8394 0.9998 3103964 BSPBio_001473 CC(C)[C@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(O)[C@]4(O)[C@]1(C)[C@]5(O)C[C@@]3(C)[C@@]6(O)CC[C@H](C)[C@@H](O)[C@]46O5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J16 compound treatment 1.106 0.92772 0.7679 0.755 0.52863 0.4521 2.171 1.9602 1.1133 1.3471 0.9447 3103618 BSPBio_001474 Cc1ccc2N=C3N(CCC3(O)C(=O)c2c1)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J17 compound treatment 0.219 0.040718 0.0354 0.671 0.44463 0.3803 0.73 0.51919 0.4578 0.5043 0.8459 165 BSPBio_001475 OC(COc1cccc2[nH]c(C#N)cc12)CN3CCN(CC3)C(c4ccccc4)c5ccccc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J18 compound treatment 1.679 1.5007 0.9871 2.067 1.8406 1.0467 1.614 1.4032 0.9578 1.7272 0.9993 3650158 BSPBio_001476 COC(C/C=C/C=C/CC\C=C/CC(C)\C=C/C(=C\C(=O)O)/CC(=O)O)/C(=C\C=C(/C)\C(=O)O)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J19 compound treatment 0.471 0.29272 0.2546 1.291 1.0646 0.7994 0.66 0.44919 0.396 0.8372 0.9024 390 BSPBio_001477 COc1ccc(CCCOC(Cn2ccnc2)c3ccc(OC)cc3)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J20 compound treatment -1.088 -1.2663 -1.1013 -0.899 -1.1254 -0.9624 -0.533 -0.74381 -0.6558 -1.5701 -0.9796 3348 BSPBio_001478 CNC(=O)[C@H]1O[C@H](C(O)[C@H]1O)n2cnc3c(NCc4cccc(I)c4)ncnc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J21 compound treatment 0.03 -0.14828 -0.129 0.197 -0.02937 -0.0251 0.239 0.028193 0.0249 -0.0746 -0.5579 193 BSPBio_001479 COc1cc2CCN(C)[C@H]3Cc4ccc(OC)c(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1OC)c32)cc67)cc5)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J22 compound treatment -0.771 -0.94928 -0.8256 -0.003 -0.22937 -0.1962 0.78 0.56919 0.5018 -0.3002 -0.3045 3104702 BSPBio_001480 C[C@H]1CCC/C=C/C2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J23 mock treatment -0.396 -0.57428 -0.4995 -0.599 -0.82537 -0.7059 -0.683 -0.89381 -0.7881 -1.1509 -0.9837 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 J24 mock treatment -0.263 -0.44128 -0.3838 0.31 0.08363 0.0715 0.376 0.16519 0.1456 -0.0962 -0.2309 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K01 mock treatment -0.17 -0.34828 -0.3029 0.335 0.10863 0.0929 3.391 3.1802 1.3259 0.6443 0.4726 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K02 mock treatment -0.619 -0.79728 -0.6934 -1.168 -1.3944 -1.1925 -0.596 -0.80681 -0.7113 -1.4995 -0.9662 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K03 compound treatment 0.814 0.63572 0.5529 1.568 1.3416 0.9034 1.08 0.86919 0.7381 1.2669 0.9814 139 BSPBio_001481 CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K04 compound treatment -0.416 -0.59428 -0.5169 1.175 0.94863 0.7486 -0.301 -0.51181 -0.4513 -0.1267 -0.1248 214 BSPBio_001482 CCCCC[C@H](O)/C=C/C1=C(CCCCCCC(=O)O)C(=O)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K05 compound treatment 0.348 0.16972 0.1476 0.42 0.19363 0.1656 -0.075 -0.28581 -0.252 0.0353 0.1053 1000033 BSPBio_001483 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K06 compound treatment 0.672 0.49372 0.4294 0.576 0.34963 0.299 1.052 0.84119 0.7236 0.8383 0.9388 216 BSPBio_001484 CCCCC[C@H](O)/C=C/C1=C(C/C=C\CCCC(=O)O)C(=O)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K07 compound treatment -1.0 -1.1783 -1.0248 -1.324 -1.5504 -1.3259 -0.7 -0.91081 -0.803 -1.8208 -0.9799 3650159 BSPBio_001485 CCCCC/C=C\C=C\[C@H](O)CCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K08 compound treatment -0.955 -1.1333 -0.9856 -1.165 -1.3914 -1.1899 -0.714 -0.92481 -0.8154 -1.7268 -0.9884 218 BSPBio_001486 CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)CC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K09 compound treatment -0.317 -0.49528 -0.4308 -0.024 -0.25037 -0.2141 -0.515 -0.72581 -0.6399 -0.7418 -0.9266 88 BSPBio_001487 CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)OO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K10 compound treatment 1.293 1.1147 0.8505 0.008 -0.21837 -0.1868 0.145 -0.065807 -0.058 0.3497 0.4007 220 BSPBio_001488 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K11 compound treatment 0.0 -0.17828 -0.1551 0.035 -0.19137 -0.1637 0.065 -0.14581 -0.1286 -0.2582 -0.995 45 BSPBio_001489 CCCCCCCC/C=C\CCCCCCCC(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K12 compound treatment -0.914 -1.0923 -0.95 -1.138 -1.3644 -1.1668 -1.005 -1.2158 -1.072 -1.841 -0.9965 222 BSPBio_001490 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K13 compound treatment -0.402 -0.58028 -0.5047 -0.278 -0.50437 -0.4313 0.94 0.72919 0.6429 -0.1692 -0.1831 1000028 BSPBio_001491 CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K14 compound treatment 0.891 0.71272 0.6199 0.045 -0.18137 -0.1551 1.607 1.3962 0.9554 0.82 0.7134 226 BSPBio_001492 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K15 compound treatment 0.436 0.25772 0.2241 1.015 0.78863 0.6696 1.119 0.90819 0.7576 0.9534 0.9206 1000027 BSPBio_001493 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K16 compound treatment 0.0 -0.17828 -0.1551 1.104 0.87763 0.7149 0.545 0.33419 0.2947 0.4934 0.6256 224 BSPBio_001494 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K17 compound treatment -0.25 -0.42828 -0.3725 0.242 0.01563 0.0134 0.232 0.021193 0.0187 -0.1965 -0.5267 1000008 BSPBio_001495 C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C/C1=C(C)CCCC1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K18 compound treatment 0.418 0.23972 0.2085 -0.407 -0.63337 -0.5417 1.122 0.91119 0.759 0.2459 0.2573 3184 BSPBio_001496 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K19 compound treatment -1.314 -1.4923 -1.2979 -0.465 -0.69137 -0.5913 -0.359 -0.56981 -0.5024 -1.3807 -0.9131 3614749 BSPBio_001497 COC(=O)CNC(=O)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K20 compound treatment -0.951 -1.1293 -0.9822 -0.591 -0.81737 -0.699 -0.585 -0.79581 -0.7016 -1.3757 -0.9863 267 BSPBio_001498 CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)C=CC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K21 compound treatment 1.064 0.88572 0.7474 0.923 0.69663 0.5958 1.088 0.87719 0.7421 1.2039 0.9949 266 BSPBio_001499 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K22 compound treatment 2.076 1.8977 1.0944 1.537 1.3106 0.8928 0.795 0.58419 0.5151 1.4447 0.961 104 BSPBio_001500 C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K23 mock treatment -1.392 -1.5703 -1.3657 -1.431 -1.6574 -1.4174 -0.768 -0.97881 -0.863 -2.1051 -0.9795 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 K24 mock treatment -0.468 -0.64628 -0.5621 -1.571 -1.7974 -1.5371 -1.03 -1.2408 -1.094 -1.8436 -0.9365 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L01 mock treatment 1.383 1.2047 0.886 0.874 0.64763 0.5539 1.522 1.3112 0.9261 1.366 0.9784 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L02 mock treatment 0.585 0.40672 0.3537 1.487 1.2606 0.8752 0.842 0.63119 0.5565 1.0308 0.9407 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L03 compound treatment 4.322 4.1437 1.4199 2.278 2.0516 1.0952 3.286 3.0752 1.312 2.2095 0.9944 194 BSPBio_001501 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)CCC)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L04 compound treatment -0.628 -0.80628 -0.7012 -0.91 -1.1364 -0.9718 -1.031 -1.2418 -1.0949 -1.5981 -0.9845 407 BSPBio_001502 [O-][N+](=O)c1cccc2c(Br)n[nH]c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L05 compound treatment -0.226 -0.40428 -0.3516 -0.21 -0.43637 -0.3732 -0.061 -0.27181 -0.2396 -0.5568 -0.9838 907521 BSPBio_001503 CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L06 compound treatment -0.141 -0.31928 -0.2777 -0.385 -0.61137 -0.5229 -0.136 -0.34681 -0.3058 -0.6387 -0.9586 3103965 BSPBio_001504 Nc1ncnc2n(C3O[C@H]4COP(=O)(O)O[C@@H]4[C@@H]3O)c(Br)nc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L07 compound treatment 0.96 0.78172 0.6799 1.772 1.5456 0.9677 1.588 1.3772 0.949 1.4992 0.9887 196 BSPBio_001505 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L08 compound treatment 0.771 0.59272 0.5155 1.278 1.0516 0.794 0.329 0.11819 0.1042 0.8162 0.857 3103966 BSPBio_001506 NC1=NC2C(N=C(Br)N2C3O[C@H]4COP(=O)(O)O[C@@H]4[C@@H]3O)C(=O)N1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L09 compound treatment 0.199 0.020718 0.018 -0.065 -0.29137 -0.2492 -0.204 -0.41481 -0.3657 -0.3446 -0.7781 198 BSPBio_001507 CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L10 compound treatment 0.867 0.68872 0.599 0.455 0.22863 0.1955 1.172 0.96119 0.783 0.9108 0.9062 404 BSPBio_001508 CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L11 compound treatment 0.339 0.16072 0.1398 0.49 0.26363 0.2255 0.684 0.47319 0.4172 0.4517 0.9137 3103746 BSPBio_001509 C1CCC(CC1)/N=C(\NC2C3CC4CC(C3)CC2C4)/N5CCOCC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L12 compound treatment 0.749 0.57072 0.4964 0.238 0.01163 0.0099 0.843 0.63219 0.5574 0.6141 0.8228 1001848 BSPBio_001510 CCNC(=O)[C@H]1O[C@H](C(O)[C@H]1O)n2cnc3c(N)ncnc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L13 compound treatment 1.243 1.0647 0.8297 1.074 0.84763 0.7001 1.381 1.1702 0.8731 1.3873 0.9958 396 BSPBio_001511 CN([C@H]1CCCC[C@@H]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L14 compound treatment 0.728 0.54972 0.4781 -0.02 -0.24637 -0.2107 0.813 0.60219 0.5309 0.4609 0.6188 373 BSPBio_001512 CC(/C=C/c1cccc(Oc2ccc(F)cc2)c1)N(O)C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L15 compound treatment 0.943 0.76472 0.6651 0.225 -0.00137 -0.0012 0.665 0.45419 0.4005 0.6145 0.7916 1000056 BSPBio_001513 COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L16 compound treatment 0.88 0.70172 0.6103 2.475 2.2486 1.1356 3.0 2.7892 1.2706 1.7415 0.9621 3650160 BSPBio_001514 CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](C(C)CC)C(=O)N2CCC[C@H]2C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L17 compound treatment 0.888 0.70972 0.6172 1.47 1.2436 0.8691 1.409 1.1982 0.8841 1.3686 0.9882 2117248 BSPBio_001515 COc1ccc(cc1OC)C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@@]3(C[C@@]6(O)[C@@H]7CN8C[C@@H](C)CC[C@H]8[C@@](C)(O)[C@@]7(O)[C@@H](O)C[C@@]56O)O[C@@]42O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L18 compound treatment 0.372 0.19372 0.1685 0.354 0.12763 0.1092 0.658 0.44719 0.3943 0.3879 0.8768 1907757 BSPBio_001516 Oc1ccc(NC2=C(C(=O)NC2=O)c3ccccc3[N+](=O)[O-])cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L19 compound treatment 1.093 0.91472 0.7616 0.971 0.74463 0.6368 0.754 0.54319 0.4789 1.0839 0.9833 202 BSPBio_001517 COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L20 compound treatment 0.436 0.25772 0.2241 0.794 0.56763 0.4854 0.713 0.50219 0.4428 0.6653 0.9584 3103968 BSPBio_001518 CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L21 compound treatment 0.355 0.17672 0.1537 0.496 0.26963 0.2306 0.173 -0.037807 -0.0333 0.2026 0.7259 3650161 BSPBio_001519 CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccccc2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L22 compound treatment -0.81 -0.98828 -0.8595 -0.217 -0.44337 -0.3792 -0.436 -0.64681 -0.5703 -1.0444 -0.9503 3650162 BSPBio_001520 COc1cc(O)c2c(=O)c(OC)c(C[C@@H](C)OC(=O)Oc3ccc(O)cc3)c4c5c(C[C@@H](C)OC(=O)c6ccccc6)c(OC)c(=O)c7c(O)cc(OC)c(c1c24)c75 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L23 mock treatment -0.032 -0.21028 -0.1829 -0.021 -0.24737 -0.2116 -0.023 -0.23381 -0.2061 -0.3467 -0.9981 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 L24 mock treatment -0.562 -0.74028 -0.6438 -0.653 -0.87937 -0.7521 -0.888 -1.0988 -0.9688 -1.3653 -0.9856 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M01 mock treatment 0.393 0.21472 0.1867 0.612 0.38563 0.3298 0.754 0.54319 0.4789 0.5747 0.941 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M02 mock treatment 0.621 0.44272 0.385 0.802 0.57563 0.4923 0.554 0.34319 0.3026 0.6812 0.9811 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M03 compound treatment 0.216 0.037718 0.0328 0.084 -0.14237 -0.1218 -0.314 -0.52481 -0.4627 -0.3185 -0.6641 53 BSPBio_001521 CC(=CCC/C(=C/CSC[C@H](NC(=O)C)C(=O)O)/C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M04 compound treatment 0.629 0.45072 0.392 0.82 0.59363 0.5077 1.11 0.89919 0.7531 0.9542 0.9646 189 BSPBio_001522 CCCCCC(O)c1cccc(OCc2ccc3ccccc3n2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M05 compound treatment 1.282 1.1037 0.846 3.264 3.0376 1.2632 3.11 2.8992 1.2871 1.9608 0.9844 51 BSPBio_001523 CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CSC[C@H](NC(=O)C)C(=O)O)/C)/C)/C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M06 compound treatment 0.436 0.25772 0.2241 0.326 0.09963 0.0852 0.75 0.53919 0.4754 0.4531 0.8509 49 BSPBio_001524 COC(=O)[C@@H](N)CSC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M07 compound treatment 2.299 2.1207 1.1443 2.101 1.8746 1.0549 1.728 1.5172 0.9943 1.8438 0.9983 116 BSPBio_001525 Cc1c(nn(c1c2ccc(I)cc2)c3ccc(Cl)cc3Cl)C(=O)NN4CCCCC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M08 compound treatment -3.8 -3.9783 -3.46 -3.5 -3.7264 -3.1869 -3.231 -3.4418 -3.0346 -5.5896 -0.9985 1000032 BSPBio_001526 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M09 compound treatment -0.662 -0.84028 -0.7308 -1.0 -1.2264 -1.0488 -0.837 -1.0478 -0.9238 -1.5608 -0.9896 132 BSPBio_001527 CC1(C)CCC(C)(C)c2cc(ccc21)C(=O)Nc3ccc(cc3)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M10 compound treatment 1.153 0.97472 0.7899 1.793 1.5666 0.9738 1.615 1.4042 0.9581 1.5715 0.9958 3103969 BSPBio_001528 OC(=O)CCC/C=C\CC1C(CNNC(=O)Nc2ccccc2)C3CCC1O3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M11 compound treatment -0.22 -0.39828 -0.3464 -0.147 -0.37337 -0.3193 -0.392 -0.60281 -0.5315 -0.6912 -0.9732 2 BSPBio_001529 CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M12 compound treatment -0.043 -0.22128 -0.1925 0.163 -0.06337 -0.0542 0.161 -0.049807 -0.0439 -0.1678 -0.8195 3001885 BSPBio_001530 CCCCCc1cc(O)c2C3C=C(CC[C@H]3C(C)(C)Oc2c1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M13 compound treatment 1.323 1.1447 0.8626 1.562 1.3356 0.9014 1.805 1.5942 1.0175 1.6059 0.9975 4 BSPBio_001531 CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M14 compound treatment 0.479 0.30072 0.2615 0.779 0.55263 0.4726 0.44 0.22919 0.2021 0.5405 0.9373 134 BSPBio_001532 C/C(=C\c1ccc(cc1)C(=O)O)/c2ccc3c(c2)C(C)(C)CCC3(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M15 compound treatment 0.943 0.76472 0.6651 1.207 0.98063 0.7631 1.287 1.0762 0.8345 1.3064 0.9958 316 BSPBio_001533 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M16 compound treatment 0.612 0.43372 0.3772 -0.344 -0.57037 -0.4878 0.771 0.56019 0.4939 0.2213 0.2801 261 BSPBio_001534 CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CO[C@@H]1C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M17 compound treatment 1.508 1.3297 0.9314 1.742 1.5156 0.9588 1.763 1.5522 1.005 1.6715 0.9995 6 BSPBio_001535 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M18 compound treatment -0.912 -1.0903 -0.9482 -0.78 -1.0064 -0.8607 -0.702 -0.91281 -0.8048 -1.509 -0.9977 3103970 BSPBio_001536 CCCCC/C=C\CC(O)/C=C/c1cccc(CC(O)CCCCO)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M19 compound treatment 2.965 2.7867 1.2627 2.528 2.3016 1.1458 3.15 2.9392 1.2929 2.137 0.9987 20 BSPBio_001537 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M20 compound treatment -1.043 -1.2213 -1.0622 -1.175 -1.4014 -1.1985 -0.878 -1.0888 -0.96 -1.8594 -0.9959 3177605 BSPBio_001538 Cc1c(C(=O)c2cccc3ccccc23)c4cccc5OC[C@@H](CN6CCOCC6)n1c54 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M21 compound treatment 1.252 1.0737 0.8335 1.414 1.1876 0.8483 0.791 0.58019 0.5115 1.2663 0.9782 225 BSPBio_001539 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M22 compound treatment 1.987 1.8087 1.0726 2.56 2.3336 1.1518 2.295 2.0842 1.1414 1.9432 0.9995 138 BSPBio_001540 Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M23 mock treatment -1.122 -1.3003 -1.1309 -0.884 -1.1104 -0.9496 -0.863 -1.0738 -0.9468 -1.7478 -0.9964 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 M24 mock treatment -0.68 -0.85828 -0.7465 -0.327 -0.55337 -0.4733 -0.527 -0.73781 -0.6505 -1.0798 -0.9839 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N01 mock treatment 0.535 0.35672 0.3102 0.431 0.20463 0.175 0.221 0.010193 0.009 0.2853 0.8008 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N02 mock treatment 0.244 0.065718 0.0572 0.352 0.12563 0.1074 0.857 0.64619 0.5697 0.424 0.7277 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N03 compound treatment 1.202 1.0237 0.8119 1.261 1.0346 0.7867 1.296 1.0852 0.8383 1.407 0.9997 1002014 BSPBio_001541 Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N04 compound treatment 1.368 1.1897 0.8802 2.177 1.9506 1.0727 1.982 1.7712 1.0665 1.7433 0.9961 3103971 BSPBio_001542 COC[C@H]([C@@H](O)[C@@H](O)C(=O)NCC[C@@H](C)c1nc(/C=C/C[C@H]2OC3(C[C@H](O)[C@H]2C)OC([C@@H](C[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C(\C)/C(=C/C=C/C(=C\C#N)/C)/C)OC)[C@@H](OP(=O)(O)O)C3(C)C)co1)N(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N05 compound treatment 0.378 0.19972 0.1737 0.33 0.10363 0.0886 0.161 -0.049807 -0.0439 0.1261 0.6309 2041 BSPBio_001543 OC(=O)CNC(=O)C(CS)Cc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N06 compound treatment 0.854 0.67572 0.5877 0.735 0.50863 0.435 0.622 0.41119 0.3625 0.7998 0.98 3001887 BSPBio_001544 CC[C@@]1(O)C(=O)OCc2c1cc3Cc4nc5ccccc5cc4-n3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N07 compound treatment 1.364 1.1857 0.8787 2.408 2.1816 1.1223 1.89 1.6792 1.0417 1.7567 0.995 831924 BSPBio_001545 O=C[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)OCc3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N08 compound treatment -1.022 -1.2003 -1.0439 -0.931 -1.1574 -0.9898 -0.771 -0.98181 -0.8656 -1.6739 -0.997 363 BSPBio_001546 CC12C3CCC(O3)C2(C)C(=O)OC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N09 compound treatment 1.655 1.4767 0.9797 2.0 1.7736 1.03 1.621 1.4102 0.9601 1.7146 0.9996 1907758 BSPBio_001547 CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N10 compound treatment 0.199 0.020718 0.018 0.271 0.04463 0.0382 0.387 0.17619 0.1553 0.1221 0.7587 446 BSPBio_001548 COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N11 compound treatment 1.85 1.6717 1.0366 2.916 2.6896 1.2126 1.771 1.5602 1.0074 1.8802 0.9965 1891 BSPBio_001549 Clc1oc(=O)c2ccccc2c1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N12 compound treatment 1.23 1.0517 0.8241 1.55 1.3236 0.8973 2.085 1.8742 1.0927 1.6247 0.9928 377 BSPBio_001550 Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc3ccc(Cl)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N13 compound treatment 0.836 0.65772 0.572 1.109 0.88263 0.7174 1.352 1.1412 0.8615 1.2418 0.9867 1907759 BSPBio_001551 CC(C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N14 compound treatment 2.884 2.7057 1.2502 7.048 6.8216 1.5519 4.993 4.7822 1.4841 2.4747 0.9959 379 BSPBio_001552 O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N15 compound treatment 1.106 0.92772 0.7679 1.188 0.96163 0.7546 1.388 1.1772 0.8759 1.3847 0.9977 2060 BSPBio_001553 CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N16 compound treatment -0.058 -0.23628 -0.2055 -0.842 -1.0684 -0.9137 -1.049 -1.2598 -1.1107 -1.2875 -0.8861 1301 BSPBio_001554 OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N17 compound treatment 0.413 0.23472 0.2041 0.791 0.56463 0.4829 0.754 0.54319 0.4789 0.6732 0.948 1907760 BSPBio_001555 C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N18 compound treatment 2.921 2.7427 1.256 3.351 3.1246 1.2747 0.574 0.36319 0.3202 1.646 0.9054 391 BSPBio_001556 Clc1ccc2NC(=O)CSC(c3ccccc3Cl)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N19 compound treatment 3.113 2.9347 1.2843 3.476 3.2496 1.2905 3.581 3.3702 1.3498 2.2659 0.9997 1907761 BSPBio_001557 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N20 compound treatment -0.295 -0.47328 -0.4116 0.183 -0.04337 -0.0371 -0.517 -0.72781 -0.6417 -0.6295 -0.8248 822398 BSPBio_001558 COc1ccc2c(c[n+](C)c3c2ccc4cc5OCOc5cc43)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N21 compound treatment 2.181 2.0027 1.1187 3.66 3.4336 1.3124 2.712 2.5012 1.2231 2.1098 0.9979 1907762 BSPBio_001559 CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C)C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N22 compound treatment -0.539 -0.71728 -0.6238 -0.163 -0.38937 -0.333 -1.191 -1.4018 -1.2359 -1.266 -0.8891 1907763 BSPBio_001560 Oc1ccc(/C=C/C(=O)OCCc2ccccc2)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N23 mock treatment -0.021 -0.19928 -0.1733 -0.526 -0.75237 -0.6434 -0.026 -0.23681 -0.2088 -0.5921 -0.8479 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 N24 mock treatment -0.463 -0.64128 -0.5577 0.257 0.03063 0.0262 -0.276 -0.48681 -0.4292 -0.5547 -0.7876 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O01 mock treatment -1.842 -2.0203 -1.7571 -0.547 -0.77337 -0.6614 -1.734 -1.9448 -1.7147 -2.3863 -0.9385 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O02 mock treatment 1.587 1.4087 0.9579 0.8 0.57363 0.4906 2.771 2.5602 1.2334 1.5484 0.9459 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O03 compound treatment -0.097 -0.27528 -0.2394 -0.38 -0.60637 -0.5186 -0.291 -0.50181 -0.4424 -0.6931 -0.9593 73 BSPBio_001561 CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O04 compound treatment 1.398 1.2197 0.8917 3.667 3.4406 1.3132 2.8 2.5892 1.2383 1.9879 0.9874 338 BSPBio_001562 Nc1ccncc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O05 compound treatment 0.065 -0.11328 -0.0985 -0.055 -0.28137 -0.2406 0.1 -0.11081 -0.0977 -0.2522 -0.908 12 BSPBio_001563 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N4CCOCC4)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O06 compound treatment 0.582 0.40372 0.3511 1.929 1.7026 1.0116 1.351 1.1402 0.8611 1.2839 0.9344 340 BSPBio_001564 CCCCCC(O)CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O07 compound treatment -0.775 -0.95328 -0.8291 -0.714 -0.94037 -0.8042 -0.553 -0.76381 -0.6734 -1.3318 -0.9961 305 BSPBio_001565 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O08 compound treatment 0.959 0.78072 0.679 1.057 0.83063 0.6915 1.406 1.1952 0.8829 1.301 0.9924 3650163 BSPBio_001566 CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)C4[C@@H]1[C@@]3([C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@]4(OC(=O)C)[C@@H](O)[C@@H]6OC)[C@H](C[C@H]2O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O09 compound treatment -0.878 -1.0563 -0.9187 -0.483 -0.70937 -0.6067 -0.505 -0.71581 -0.6311 -1.245 -0.9811 307 BSPBio_001567 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O10 compound treatment 1.902 1.7237 1.0507 1.871 1.6446 0.9959 0.838 0.62719 0.553 1.5008 0.9685 24 BSPBio_001568 CN(CCc1ccc(Cl)c(Cl)c1)CC(O)COc2ccc(NS(=O)(=O)C)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O11 compound treatment -0.179 -0.35728 -0.3107 -0.348 -0.57437 -0.4912 -0.028 -0.23881 -0.2106 -0.5846 -0.9456 311 BSPBio_001569 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O12 compound treatment -0.807 -0.98528 -0.8569 -1.036 -1.2624 -1.0796 -0.994 -1.2048 -1.0623 -1.7313 -0.9949 1408 BSPBio_001570 NC1(CC2CC3CC(C2)C1)C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O13 compound treatment -0.189 -0.36728 -0.3194 -0.374 -0.60037 -0.5134 0.104 -0.10681 -0.0942 -0.5352 -0.8746 313 BSPBio_001571 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O14 compound treatment 1.188 1.0097 0.8057 0.024 -0.20237 -0.1731 0.602 0.39119 0.3449 0.5644 0.6318 1000042 BSPBio_001572 NC(=N)NC(=O)c1nc(Cl)c(N)nc1N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O15 compound treatment -0.792 -0.97028 -0.8439 -1.092 -1.3184 -1.1275 -1.14 -1.3508 -1.191 -1.8258 -0.9899 271 BSPBio_001573 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2C/C(=C\CCCC(=O)O)/C[C@H]12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O16 compound treatment -0.02 -0.19828 -0.1724 1.313 1.0866 0.8085 0.455 0.24419 0.2153 0.4915 0.5754 26 BSPBio_001574 CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O17 compound treatment -0.211 -0.38928 -0.3386 -0.327 -0.55337 -0.4733 -0.816 -1.0268 -0.9053 -0.9914 -0.9212 140 BSPBio_001575 CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O18 compound treatment 1.12 0.94172 0.7745 2.538 2.3116 1.1477 2.635 2.4242 1.2093 1.808 0.9835 28 BSPBio_001576 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O19 compound treatment -0.587 -0.76528 -0.6656 -0.746 -0.97237 -0.8316 -0.848 -1.0588 -0.9335 -1.4034 -0.9908 142 BSPBio_001577 CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O20 compound treatment 1.131 0.95272 0.7797 0.325 0.09863 0.0844 1.234 1.0232 0.8114 0.9673 0.8572 30 BSPBio_001578 COC(=O)C1=C(C)NC(=C(C1c2ccccc2C(F)(F)F)[N+](=O)[O-])C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O21 compound treatment 0.62 0.44172 0.3842 0.326 0.09963 0.0852 0.452 0.24119 0.2127 0.3938 0.8803 219 BSPBio_001579 O[C@@H](COc1cccc(Cl)c1)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O22 compound treatment 2.316 2.1377 1.1478 3.018 2.7916 1.2283 1.644 1.4332 0.9677 1.9305 0.9953 3103678 BSPBio_001580 N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)/NCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O23 mock treatment -0.629 -0.80728 -0.7021 -0.791 -1.0174 -0.8701 -0.716 -0.92681 -0.8171 -1.3795 -0.9961 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 O24 mock treatment -0.71 -0.88828 -0.7725 -0.713 -0.93937 -0.8034 -1.475 -1.6858 -1.4863 -1.768 -0.9517 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P01 mock treatment -0.68 -0.85828 -0.7465 0.798 0.57163 0.4889 0.395 0.18419 0.1624 -0.055 -0.0606 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P02 mock treatment 1.053 0.87472 0.7419 2.521 2.2946 1.1444 0.966 0.75519 0.6658 1.4735 0.9709 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P03 compound treatment 2.035 1.8567 1.0845 1.099 0.87263 0.7125 1.677 1.4662 0.9783 1.6023 0.986 1907764 BSPBio_001581 CCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2OC)[C@@H](C)OC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P04 compound treatment 3.096 2.9177 1.2819 10.954 10.728 1.6751 9.575 9.3642 1.694 2.6852 0.9926 393 BSPBio_001582 CC(C)NCC(O)c1ccc(N)c(C#N)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P05 compound treatment 0.35 0.17172 0.1493 1.0 0.77363 0.6616 0.377 0.16619 0.1465 0.5528 0.7967 2090 BSPBio_001583 CCOC(=O)C(C#N)C1C(=C(N)Oc2ccc(Br)cc12)C(=O)OCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P06 compound treatment 0.98 0.80172 0.6973 0.732 0.50563 0.4324 0.799 0.58819 0.5186 0.9516 0.9804 157 BSPBio_001584 COC(=O)CC[C@H](NC(=O)CNC(=O)c1ccc(/C=C/C(=O)OC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P07 compound treatment 0.348 0.16972 0.1476 -0.194 -0.42037 -0.3595 0.262 0.051193 0.0451 -0.0963 -0.2461 2020 BSPBio_001585 CCCCCCCCCCC1=C(C)C(=O)C(=C(OC)C1=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P08 compound treatment 0.693 0.51472 0.4477 1.209 0.98263 0.764 0.707 0.49619 0.4375 0.9521 0.964 395 BSPBio_001586 C(Oc1ccccc1C2CC2)C3=NCCN3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P09 compound treatment -0.204 -0.38228 -0.3325 -0.423 -0.64937 -0.5554 -0.6 -0.81081 -0.7149 -0.9253 -0.9595 1960 BSPBio_001587 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P10 compound treatment 0.31 0.13172 0.1146 0.391 0.16463 0.1408 -0.035 -0.24581 -0.2167 0.0223 0.0789 448 BSPBio_001588 Clc1cccc(Cl)c1N=C2NCCN2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P11 compound treatment 0.348 0.16972 0.1476 0.217 -0.00937 -0.008 0.308 0.097193 0.0857 0.1301 0.7612 2284 BSPBio_001589 C[C@H](Cc1ccccc1)N(C)CC#C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P12 compound treatment 2.006 1.8277 1.0774 1.605 1.3786 0.9158 2.046 1.8352 1.0829 1.776 0.9972 417 BSPBio_001590 CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P13 compound treatment 0.271 0.092718 0.0806 0.745 0.51863 0.4435 0.39 0.17919 0.158 0.3939 0.8245 410 BSPBio_001591 CC(=N)NCc1cccc(CN)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P14 compound treatment 1.826 1.6477 1.03 2.015 1.7886 1.0338 2.185 1.9742 1.1166 1.8362 0.9993 3001893 BSPBio_001592 COc1ccc(/C=C/C(=O)CC(=O)\C=C\c2cccc(O)c2OC)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P15 compound treatment 0.966 0.78772 0.6851 0.794 0.56763 0.4854 1.247 1.0362 0.8172 1.1476 0.9795 3650164 BSPBio_001593 CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P16 compound treatment 1.016 0.83772 0.723 2.896 2.6696 1.2095 3.263 3.0522 1.3088 1.8714 0.9731 3650165 BSPBio_001594 C[C@H]1C[C@H](C)C(=O)C(C1)[C@H](O)CC2CC(=O)NC(=O)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P17 compound treatment 2.732 2.5537 1.2256 3.088 2.8616 1.2386 2.407 2.1962 1.1651 2.0954 0.9996 2340 BSPBio_001595 CC(C)[C@@]12O[C@H]2[C@@H]3O[C@]34[C@]5(O[C@H]5C[C@H]6C7=C(CC[C@@]64C)C(=O)OC7)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P18 compound treatment 1.336 1.1577 0.8678 1.712 1.4856 0.9497 0.669 0.45819 0.404 1.2826 0.9512 3172968 BSPBio_001596 CCC1NC(=O)C(C(O)C(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(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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P19 compound treatment 1.804 1.6257 1.0239 1.9 1.6736 1.0038 2.0 1.7892 1.0712 1.7891 0.9996 1907765 BSPBio_001597 Cc1coc-2c1C(=O)C(=O)c3c4CCCC(C)(C)c4ccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P20 compound treatment 1.9 1.7217 1.0501 2.922 2.6956 1.2136 2.529 2.3182 1.1894 1.9936 0.998 397 BSPBio_001598 CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P21 compound treatment 0.882 0.70372 0.612 0.158 -0.06837 -0.0585 0.826 0.61519 0.5424 0.6328 0.7718 3650166 BSPBio_001599 CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@@H](C)C(=O)O)O[C@]3(O[C@@](C)(C[C@H]3C)[C@H]4CC[C@](C)(O4)[C@@H]5O[C@H](C[C@@H]5C)[C@H]6O[C@@](O)(CO)[C@H](C)C[C@@H]6C)[C@@H]1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P22 compound treatment 1.487 1.3087 0.924 2.35 2.1236 1.1105 2.097 1.8862 1.0956 1.8072 0.9967 3103894 BSPBio_001600 C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]42OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C\C=C\[C@H]4[C@H](O)C1=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P23 mock treatment -0.106 -0.28428 -0.2472 -0.029 -0.25537 -0.2184 -0.15 -0.36081 -0.3181 -0.4525 -0.9874 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2457 P24 mock treatment -1.03 -1.2083 -1.0509 -1.162 -1.3884 -1.1874 -0.447 -0.65781 -0.58 -1.6271 -0.9637 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A01 mock treatment 0.697 0.51872 0.4511 -0.909 -1.1354 -0.971 -0.215 -0.42581 -0.3754 -0.5169 -0.4556 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A02 mock treatment 0.038 -0.14028 -0.122 0.19 -0.03637 -0.0311 0.08 -0.13081 -0.1153 -0.155 -0.9077 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A03 compound treatment 0.395 0.21672 0.1885 0.695 0.46863 0.4008 0.429 0.21819 0.1924 0.4513 0.9346 3650167 BSPBio_001601 CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@]32[C@]4(C)[C@@H](CC5C(C)(C)[C@@H](C[C@H](OC(=O)C)[C@]5(C)C14)OC(=O)C)OC(=O)C)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A04 compound treatment 0.721 0.54272 0.472 1.278 1.0516 0.794 0.709 0.49819 0.4392 0.9845 0.9626 3173352 BSPBio_001602 CC(=O)O[C@@H]1CC2C(C)(C)C(=O)C=C[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]13C)c5ccoc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A05 compound treatment 0.891 0.71272 0.6199 0.629 0.40263 0.3443 0.747 0.53619 0.4728 0.8296 0.9735 3173997 BSPBio_001603 COC(=O)CC1C(C)(C)C(=O)C=CC1(C)C2CC[C@@]3(C)[C@@H](OC(=O)C4OC43C2=C)c5ccoc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A06 compound treatment -0.315 -0.49328 -0.429 -0.235 -0.46137 -0.3946 -0.115 -0.32581 -0.2873 -0.6413 -0.987 2060232 BSPBio_001604 CC(=O)O[C@@H]1CC2C(C)(C)C(=O)CC[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]13C)c5ccoc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A07 compound treatment -0.862 -1.0403 -0.9047 -1.141 -1.3674 -1.1694 -1.136 -1.3468 -1.1875 -1.8831 -0.993 3054122 BSPBio_001605 CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@H]3O[C@]32[C@@]4(C)C1[C@@]5(C)C=CC(=O)C(C)(C)C5=C(O)C4=O)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A08 compound treatment -0.256 -0.43428 -0.3777 -1.14 -1.3664 -1.1685 -1.165 -1.3758 -1.213 -1.5931 -0.9229 2060233 BSPBio_001606 COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A09 compound treatment -0.529 -0.70728 -0.6151 -0.737 -0.96337 -0.8239 -0.722 -0.93281 -0.8224 -1.3057 -0.9916 2060028 BSPBio_001607 COC(=O)C[C@H]1C2(C)CC3(OC4(C)O[C@@]56[C@H](OC(=O)C)[C@@]3(O)C2OC(=O)C(C)C)[C@]1(C)[C@@]6(O4)[C@H](OC(=O)C)C(OC(=O)C)[C@@]7(C)[C@@H](OC(=O)/C(=C(\O)/C(C)C)/C57)c8ccoc8 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A10 compound treatment -0.426 -0.60428 -0.5256 -0.232 -0.45837 -0.392 -0.44 -0.65081 -0.5738 -0.861 -0.9882 2060235 BSPBio_001608 CC(=O)O[C@@H]1CC2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)C4CC[C@@]5(C)[C@@H](OC(=O)C=C5[C@]14C)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A11 compound treatment -0.755 -0.93328 -0.8117 -0.705 -0.93137 -0.7965 -0.83 -1.0408 -0.9177 -1.4583 -0.998 2060030 BSPBio_001609 COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3C(CC[C@@]4(C)[C@@H](OC(=O)C=C34)c5ccoc5)[C@@]1(C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A12 compound treatment 0.229 0.050718 0.0441 0.344 0.11763 0.1006 0.112 -0.098807 -0.0871 0.0333 0.2372 2060237 BSPBio_001610 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)C(CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)C(=O)O)C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A13 compound treatment -0.208 -0.38628 -0.336 -0.278 -0.50437 -0.4313 0.263 0.052193 0.046 -0.4164 -0.759 2060031 BSPBio_001611 C[C@]12CCC3[C@@]4(C)C=CC(=O)C(C)(C)C4=C(O)C(=O)[C@@]3(C)[C@]25O[C@@H]5C[C@H]1c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A14 compound treatment 0.338 0.15972 0.1389 0.124 -0.10237 -0.0875 0.4 0.18919 0.1668 0.126 0.5381 2060240 BSPBio_001612 CC1=C2C(O)C(=O)OC3CC4C(C)(C)C(=O)C=C[C@]4(C)C(CC1)[C@@]32C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A15 compound treatment 1.293 1.1147 0.8505 1.015 0.78863 0.6696 1.737 1.5262 0.9971 1.4533 0.9875 2060035 BSPBio_001613 CC1(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6)[C@@]2(C)C=CC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A16 compound treatment 0.202 0.023718 0.0206 0.5 0.27363 0.234 -0.093 -0.30381 -0.2679 -0.0076 -0.0214 2060241 BSPBio_001614 CC1(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)C=C43)c5ccoc5)[C@@]2(C)CCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A17 compound treatment 0.05 -0.12828 -0.1116 -0.011 -0.23737 -0.203 -0.244 -0.45481 -0.401 -0.4131 -0.8921 2060230 BSPBio_001615 CC(=O)O[C@H]1C[C@@H](O)C(C)(C)C2C[C@@H](OC(=O)C)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6)[C@@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A18 compound treatment -0.257 -0.43528 -0.3786 -0.31 -0.53637 -0.4587 -0.34 -0.55081 -0.4856 -0.7638 -0.9947 2060026 BSPBio_001616 COC(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)C)[C@@H]2CC3C(CC[C@@]4(C)[C@@H](OC(=O)CC34)c5ccoc5)[C@@]1(C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A19 compound treatment 0.453 0.27472 0.2389 0.189 -0.03737 -0.032 0.485 0.27419 0.2418 0.2591 0.7588 2060147 BSPBio_001617 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)[C@H]5O[C@]543)c6ccoc6)C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A20 compound treatment -0.028 -0.20628 -0.1794 0.169 -0.05737 -0.0491 0.65 0.43919 0.3872 0.0917 0.2134 2060425 BSPBio_001618 COC(=O)[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CCC4[C@@]5(C)CCC(=O)C(C)(C)C5C[C@@H](OC(=O)C)[C@]43C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A21 compound treatment 0.282 0.10372 0.0902 -0.323 -0.54937 -0.4698 0.118 -0.092807 -0.0818 -0.2664 -0.5489 2060038 BSPBio_001619 COC(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)C2CC[C@@]3(C)[C@@H](OC(=O)C=C3C2=C)c4ccoc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A22 compound treatment 0.042 -0.13628 -0.1185 0.273 0.04663 0.0399 0.059 -0.15181 -0.1338 -0.1227 -0.6698 2060027 BSPBio_001620 CC(=O)O[C@@H]1CC2C(C)(C)[C@@H](O)CC[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]54[C@]13C)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A23 mock treatment -0.136 -0.31428 -0.2733 -0.024 -0.25037 -0.2141 -0.203 -0.41381 -0.3648 -0.4921 -0.977 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 A24 mock treatment -0.265 -0.44328 -0.3855 0.279 0.05263 0.045 -0.138 -0.34881 -0.3075 -0.3742 -0.7555 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B01 mock treatment 0.529 0.35072 0.305 0.642 0.41563 0.3555 0.418 0.20719 0.1827 0.4868 0.9683 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B02 mock treatment 0.031 -0.14728 -0.1281 -0.208 -0.43437 -0.3715 -0.153 -0.36381 -0.3208 -0.4736 -0.9337 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B03 compound treatment 2.433 2.2547 1.1714 1.297 1.0706 0.8019 1.901 1.6902 1.0447 1.7425 0.9886 812 BSPBio_001621 COC1=CC(=O)C[C@@H](C)[C@@]21Oc3c(C2=O)c(OC)cc(OC)c3Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B04 compound treatment -0.598 -0.77628 -0.6751 -0.588 -0.81437 -0.6965 -0.846 -1.0568 -0.9318 -1.3299 -0.9887 2060218 BSPBio_001622 COc1c(CC(=O)c2cc3CC(O)C(C)(C)Oc3cc2O)ccc4OC(C)(C)C=Cc14 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B05 compound treatment 0.577 0.39872 0.3468 0.351 0.12463 0.1066 0.259 0.048193 0.0425 0.2863 0.7838 1090422 BSPBio_001623 Cc1cc(O)cc(O)c1C(=O)Oc2cc(C)c(C(=O)O)c(O)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B06 compound treatment -0.179 -0.35728 -0.3107 -0.577 -0.80337 -0.6871 -0.153 -0.36381 -0.3208 -0.7613 -0.929 1254 BSPBio_001624 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B07 compound treatment 1.03 0.85172 0.7302 1.113 0.88663 0.7193 1.02 0.80919 0.7067 1.2449 0.9999 3177315 BSPBio_001625 CC1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B08 compound treatment 0.579 0.40072 0.3485 0.955 0.72863 0.6231 1.326 1.1152 0.8509 1.0522 0.9473 1001923 BSPBio_001626 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B09 compound treatment 0.936 0.75772 0.659 1.742 1.5156 0.9588 1.263 1.0522 0.8242 1.4099 0.9888 2060433 BSPBio_001627 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B10 compound treatment 0.079 -0.099282 -0.0863 -0.288 -0.51437 -0.4399 -0.168 -0.37881 -0.334 -0.4967 -0.8884 1859 BSPBio_001628 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B11 compound treatment -1.01 -1.1883 -1.0335 -1.748 -1.9744 -1.6885 -1.435 -1.6458 -1.4511 -2.4093 -0.9816 1057125 BSPBio_001629 CC(C)(C=C)c1c2OC(C)(C)C=Cc2c(O)c3c(=O)c4ccc(O)c(O)c4oc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B12 compound treatment 0.401 0.22272 0.1937 0.253 0.02663 0.0228 -0.325 -0.53581 -0.4724 -0.1478 -0.2891 2060418 BSPBio_001630 COc1ccccc1c2cc(=O)c3cccc(OC)c3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B13 compound treatment -0.02 -0.19828 -0.1724 -0.142 -0.36837 -0.315 -0.111 -0.32181 -0.2837 -0.4453 -0.9728 2060242 BSPBio_001631 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B14 compound treatment 0.887 0.70872 0.6164 0.707 0.48063 0.411 0.551 0.34019 0.2999 0.7664 0.9588 2060224 BSPBio_001632 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4ccc(O)c(O)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B15 compound treatment 1.612 1.4337 0.966 1.614 1.3876 0.9187 1.776 1.5652 1.0089 1.6707 0.9993 2060463 BSPBio_001633 COc1ccc(cc1)c2coc3c(OC)c(OC)cc(O)c3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B16 compound treatment 0.78 0.60172 0.5233 -0.292 -0.51837 -0.4433 -0.197 -0.40781 -0.3596 -0.1614 -0.2084 2060223 BSPBio_001634 COc1cc(OC)c2C[C@H](O)[C@H](Oc2c1)c3ccc(OC)c(OC)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B17 compound treatment -0.128 -0.30628 -0.2664 -0.097 -0.32337 -0.2766 0.081 -0.12981 -0.1144 -0.3795 -0.9473 2069243 BSPBio_001635 O/C(=C\C(=O)c1ccccc1O)/c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B18 compound treatment 0.248 0.069718 0.0606 0.922 0.69563 0.5949 0.047 -0.16381 -0.1444 0.2951 0.4797 907310 BSPBio_001636 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B19 compound treatment -0.138 -0.31628 -0.2751 0.235 0.00863 0.0074 0.681 0.47019 0.4146 0.0848 0.1704 2060040 BSPBio_001637 CCOC(=O)C1(O)Oc2cc(OC)cc(OC)c2C(=O)C1c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B20 compound treatment 1.172 0.99372 0.7985 0.753 0.52663 0.4504 0.602 0.39119 0.3449 0.9202 0.9394 2060221 BSPBio_001638 COc1ccc(cc1)[C@H]2Oc3cc(OC)cc(OC)c3C[C@H]2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B21 compound treatment -0.152 -0.33028 -0.2873 0.971 0.74463 0.6368 0.582 0.37119 0.3273 0.3908 0.5065 1050335 BSPBio_001639 COc1cc(OC)c(C=O)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B22 compound treatment 0.849 0.67072 0.5833 1.079 0.85263 0.7026 1.32 1.1092 0.8484 1.2322 0.9886 1210108 BSPBio_001640 Oc1ccc2cccc(O)c(=O)c2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B23 mock treatment -0.756 -0.93428 -0.8126 -0.855 -1.0814 -0.9248 -0.873 -1.0838 -0.9556 -1.5548 -0.9977 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 B24 mock treatment 0.667 0.48872 0.425 0.638 0.41163 0.352 -0.054 -0.26481 -0.2335 0.3138 0.5237 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C01 mock treatment 0.21 0.031718 0.0276 0.64 0.41363 0.3537 0.626 0.41519 0.3661 0.4315 0.8464 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C02 mock treatment -0.228 -0.40628 -0.3533 -0.079 -0.30537 -0.2612 -0.373 -0.58381 -0.5147 -0.652 -0.9634 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C03 compound treatment 0.517 0.33872 0.2946 0.612 0.38563 0.3298 -0.409 -0.61981 -0.5465 0.045 0.064 2060055 BSPBio_001641 CC(=O)O[C@@H]1CC2C(C)(C)C(=O)CC[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C5OC54[C@]13C)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C04 compound treatment -0.401 -0.57928 -0.5038 0.207 -0.01937 -0.0166 0.108 -0.10281 -0.0906 -0.3528 -0.6888 2060029 BSPBio_001642 CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](OC(=O)C)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6)C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C05 compound treatment -0.238 -0.41628 -0.362 0.069 -0.15737 -0.1346 -0.518 -0.72881 -0.6426 -0.6577 -0.8773 1609 BSPBio_001643 CC(=O)O[C@@H]1CC2C(C)(C)C(=O)C=C[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]54[C@]13C)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C06 compound treatment 0.221 0.042718 0.0372 -0.163 -0.38937 -0.333 -0.098 -0.30881 -0.2723 -0.328 -0.7597 2060036 BSPBio_001644 CC1=CCc2c(O)c3c(=O)cc(C)oc3cc2OC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C07 compound treatment -0.344 -0.52228 -0.4542 -0.489 -0.71537 -0.6118 -0.408 -0.61881 -0.5456 -0.9305 -0.9928 2060059 BSPBio_001645 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)C(C[C@@H](OC(=O)C)[C@]3(C)C2CC[C@@]4(C)[C@@H](C[C@H]5O[C@]543)c6ccoc6)C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C08 compound treatment -0.5 -0.67828 -0.5899 -0.015 -0.24137 -0.2064 0.149 -0.061807 -0.0545 -0.4912 -0.783 2060086 BSPBio_001646 CCC(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@H](OC(=O)CC32OC4(C)OC53[C@H](OC(=O)C(C)C)[C@@]6(O)[C@@H](OC(=O)C7(C)OC7C)[C@@]8(C)C[C@]6(O)[C@@](C)([C@H]8CC(=O)OC)C15O4)c9ccoc9 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C09 compound treatment -0.333 -0.51128 -0.4447 0.141 -0.08537 -0.073 -0.527 -0.73781 -0.6505 -0.6745 -0.8523 2060374 BSPBio_001647 CCC(C)C(OC(=O)C)C(=O)O[C@H]1[C@H](O)C2[C@@]3(C)C=CC(=O)C(C)(C)C3C[C@@H](OC(=O)C(O)C(C)C)[C@@]2(C)[C@]45O[C@@H]5C[C@@H](c6ccoc6)[C@]14C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C10 compound treatment 0.756 0.57772 0.5024 0.995 0.76863 0.6573 1.162 0.95119 0.7783 1.119 0.9851 3173368 BSPBio_001648 O=C1CC[C@]2(/C=C/C(=O)NCCCCNCCCNC(=O)\C=C\c3ccc4O[C@@H]2C1)c4c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C11 compound treatment 1.162 0.98372 0.794 0.526 0.29963 0.2563 -0.198 -0.40881 -0.3604 0.3983 0.4382 2060060 BSPBio_001649 CC1(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6)[C@@]2(C)C=CC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C12 compound treatment 0.567 0.38872 0.3381 0.644 0.41763 0.3572 0.929 0.71819 0.6332 0.767 0.9566 2060039 BSPBio_001650 CC(=CCc1c(O)cc2oc(C)cc(=O)c2c1O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C13 compound treatment -0.827 -1.0053 -0.8743 -1.06 -1.2864 -1.1001 -0.827 -1.0378 -0.915 -1.6682 -0.9948 2060062 BSPBio_001651 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)C(CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6)C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C14 compound treatment -0.28 -0.45828 -0.3986 -0.096 -0.32237 -0.2757 -0.285 -0.49581 -0.4371 -0.6417 -0.9832 2060056 BSPBio_001652 COc1cc(O)c2c(=O)cc(C)oc2c1CC=C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C15 compound treatment 0.265 0.086718 0.0754 0.155 -0.07137 -0.061 0.866 0.65519 0.5777 0.3418 0.5836 2060063 BSPBio_001653 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)C(C[C@@H](OC(=O)C)[C@]3(C)C2CC[C@@]4(C)[C@@H](C(=O)[C@H]5O[C@]543)c6ccoc6)C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C16 compound treatment 1.132 0.95372 0.7802 1.53 1.3036 0.8904 1.383 1.1722 0.8739 1.4691 0.9984 3054129 BSPBio_001654 CO[C@@H]1CC2N3CC(O)C2(C=C1)c4cc5OCOc5c(OC)c4C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C17 compound treatment -0.487 -0.66528 -0.5786 0.279 0.05263 0.045 -0.468 -0.67881 -0.5985 -0.6536 -0.784 2060066 BSPBio_001655 COC(=O)CC1C(C)(C)C(=O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC(C3=C)[C@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C18 compound treatment 0.26 0.081718 0.0711 -0.222 -0.44837 -0.3835 0.395 0.18419 0.1624 -0.0866 -0.205 2060061 BSPBio_001656 Cc1cc(=O)c2c(O)c3CCC(C)(C)Oc3cc2o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C19 compound treatment 0.108 -0.070282 -0.0611 0.127 -0.09937 -0.085 -0.126 -0.33681 -0.297 -0.2558 -0.8124 3173867 BSPBio_001657 COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C20 compound treatment -0.461 -0.63928 -0.556 -0.838 -1.0644 -0.9103 -0.653 -0.86381 -0.7616 -1.2863 -0.9814 3058621 BSPBio_001658 C[C@H]1C2[C@H](C[C@H]3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@@]61CC[C@@H](C)CN6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C21 compound treatment 0.051 -0.12728 -0.1107 0.91 0.68363 0.5847 1.093 0.88219 0.7446 0.7036 0.7381 2060435 BSPBio_001659 COC(=O)C(OC(=O)C)[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC(C3=C)[C@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C22 compound treatment 0.397 0.21872 0.1902 0.299 0.07263 0.0621 0.216 0.005193 0.0046 0.1483 0.7411 2060161 BSPBio_001660 CC(=C)[C@H]1COc2cc3oc(=O)ccc3cc2O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C23 mock treatment -0.805 -0.98328 -0.8552 0.041 -0.18537 -0.1585 -0.699 -0.90981 -0.8022 -1.0484 -0.8861 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 C24 mock treatment 0.099 -0.079282 -0.069 0.415 0.18863 0.1613 -0.115 -0.32581 -0.2873 -0.1125 -0.3343 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D01 mock treatment 0.044 -0.13428 -0.1168 0.398 0.17163 0.1468 0.471 0.26019 0.2294 0.1498 0.5054 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D02 mock treatment -0.418 -0.59628 -0.5186 -0.213 -0.43937 -0.3758 -0.047 -0.25781 -0.2273 -0.6476 -0.953 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D03 compound treatment 1.088 0.90972 0.7592 0.471 0.24463 0.2092 0.497 0.28619 0.2523 0.7048 0.8523 2060043 BSPBio_001661 COc1cc(OC)c(Cl)c2OC3(C(C)CC(=O)C=C3O)C(=O)c21 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D04 compound treatment 0.983 0.80472 0.6999 -0.081 -0.30737 -0.2629 -0.214 -0.42481 -0.3745 0.0361 0.0431 2060082 BSPBio_001662 COC(=O)c1cc(OC)c(=O)c2c(OC)c(OC)ccc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D05 compound treatment 0.703 0.52472 0.4564 -0.091 -0.31737 -0.2714 0.022 -0.18881 -0.1665 0.0107 0.0192 2060396 BSPBio_001663 OC[C@H]1O[C@@H](Oc2ccc(C(=O)/C=C/c3ccccc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D06 compound treatment 3.228 3.0497 1.3001 4.296 4.0696 1.3777 3.259 3.0482 1.3083 2.3013 0.9997 2060226 BSPBio_001664 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c4c(=O)c(O)cc(cc34)[C@H]5Oc6cc(O)cc(O)c6C[C@H]5OC(=O)c7cc(O)c(O)c(O)c7 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D07 compound treatment 0.031 -0.14728 -0.1281 0.15 -0.07637 -0.0653 0.532 0.32119 0.2832 0.0518 0.1632 3235 BSPBio_001665 OC(=O)c1ccccc1OC(=O)c2ccccc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D08 compound treatment 3.093 2.9147 1.2814 2.603 2.3766 1.1597 2.509 2.2982 1.1855 2.0939 0.9991 2060444 BSPBio_001666 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c4c(=O)c(O)cccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D09 compound treatment -1.28 -1.4583 -1.2683 -0.841 -1.0674 -0.9128 -0.845 -1.0558 -0.9309 -1.7967 -0.9878 1032994 BSPBio_001667 O=C1CC(Oc2ccccc12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D10 compound treatment 1.17 0.99172 0.7976 3.068 2.8416 1.2357 2.028 1.8172 1.0784 1.7965 0.9851 1016781 BSPBio_001668 OC(=O)c1cc(O)c(O)c(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D11 compound treatment -0.898 -1.0763 -0.9361 -0.286 -0.51237 -0.4382 -0.798 -1.0088 -0.8894 -1.3069 -0.9585 3177381 BSPBio_001669 Oc1ccc(cc1)C(=O)/C=C/c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D12 compound treatment 0.152 -0.026282 -0.0229 0.147 -0.07937 -0.0679 0.213 0.002193 0.0019 -0.0513 -0.7156 1109169 BSPBio_001670 COc1ccc2c(=O)c(coc2c1)c3cc4OCOc4cc3OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D13 compound treatment -0.411 -0.58928 -0.5125 -0.418 -0.64437 -0.5511 -0.381 -0.59181 -0.5218 -0.9153 -0.9995 2060263 BSPBio_001671 COc1ccc(C(=O)c2ccc(O)cc2)c(O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D14 compound treatment 0.726 0.54772 0.4764 0.578 0.35163 0.3007 0.667 0.45619 0.4022 0.6809 0.9836 2060407 BSPBio_001672 COc1ccc(/C=C/C(=O)O)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D15 compound treatment 0.247 0.068718 0.0598 0.402 0.17563 0.1502 -0.15 -0.36081 -0.3181 -0.0624 -0.175 1019365 BSPBio_001673 COC1=CC(=O)C=C(OC)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D16 compound treatment -1.144 -1.3223 -1.15 -0.236 -0.46237 -0.3954 -0.575 -0.78581 -0.6928 -1.2923 -0.9233 2060406 BSPBio_001674 COc1ccccc1/C=C\C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D17 compound treatment 0.781 0.60272 0.5242 0.96 0.73363 0.6274 -0.093 -0.30381 -0.2679 0.5102 0.5931 2069258 BSPBio_001675 COc1ccc(c(OC)c1O)c2coc3cc(O)ccc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D18 compound treatment 0.325 0.14672 0.1276 0.316 0.08963 0.0767 0.286 0.075193 0.0663 0.1562 0.9586 2060422 BSPBio_001676 CCOc1ccc(cc1)C(=O)c2cc(O)c(OC)c(OC)c2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D19 compound treatment -0.048 -0.22628 -0.1968 -0.176 -0.40237 -0.3441 -0.647 -0.85781 -0.7563 -0.749 -0.8771 2060392 BSPBio_001677 CCOc1ccc(cc1)C(=O)c2ccc(O)c(O)c2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D20 compound treatment 1.208 1.0297 0.8145 1.333 1.1066 0.8167 -1.703 -1.9138 -1.6874 -0.0324 -0.0159 2069226 BSPBio_001678 COc1ccc2-c3oc4cc(OC)ccc4c3COc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D21 compound treatment 0.85 0.67172 0.5842 0.561 0.33463 0.2862 1.092 0.88119 0.7441 0.9321 0.9431 3058620 BSPBio_001679 O[C@@H](C(=O)O)[C@@](O)(Cc1ccc(O)cc1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D22 compound treatment 0.524 0.34572 0.3007 0.322 0.09563 0.0818 0.638 0.42719 0.3766 0.4383 0.8966 1003514 BSPBio_001680 COc1cc(cc(OC)c1OC)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D23 mock treatment 0.233 0.054718 0.0476 -0.059 -0.28537 -0.2441 -0.202 -0.41281 -0.364 -0.3236 -0.7341 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 D24 mock treatment 0.248 0.069718 0.0606 -0.167 -0.39337 -0.3364 0.256 0.045193 0.0398 -0.1362 -0.3958 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E01 mock treatment 0.077 -0.10128 -0.0881 0.337 0.11063 0.0946 0.333 0.12219 0.1077 0.066 0.392 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E02 mock treatment 0.172 -0.0062825 -0.0055 -0.116 -0.34237 -0.2928 0.294 0.083193 0.0733 -0.1299 -0.4301 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E03 compound treatment 1.072 0.89372 0.7513 -0.234 -0.46037 -0.3937 1.644 1.4332 0.9677 0.7652 0.5946 2060083 BSPBio_001681 COC(=O)C(O)[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC(C3=C)[C@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E04 compound treatment 0.48 0.30172 0.2624 1.686 1.4596 0.9417 1.607 1.3962 0.9554 1.2468 0.9121 1352641 BSPBio_001682 COc1c2ccoc2nc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E05 compound treatment 1.208 1.0297 0.8145 2.968 2.7416 1.2207 2.816 2.6052 1.241 1.8915 0.9842 2060085 BSPBio_001683 C[C@]12CCC3[C@@](C)([C@H](O)CC4[C@]3(C)C=CC(=O)OC4(C)C)C25OC5C(=O)O[C@H]1c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E06 compound treatment -0.348 -0.52628 -0.4577 -0.088 -0.31437 -0.2689 -0.441 -0.65181 -0.5747 -0.7513 -0.9603 2060295 BSPBio_001684 CC(C)C1COc2cc3oc(=O)ccc3cc2O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E07 compound treatment 0.247 0.068718 0.0598 0.113 -0.11337 -0.097 0.51 0.29919 0.2638 0.1308 0.4553 3085328 BSPBio_001685 Oc1cccc(c1)c2cc(=O)c3cc(O)ccc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E08 compound treatment -0.431 -0.60928 -0.5299 -0.368 -0.59437 -0.5083 -0.762 -0.97281 -0.8577 -1.0946 -0.9695 2060058 BSPBio_001686 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E09 compound treatment 0.24 0.061718 0.0537 -0.082 -0.30837 -0.2637 0.229 0.018193 0.016 -0.112 -0.4155 2069252 BSPBio_001687 CCC(C)C(OC(=O)C)C(=O)O[C@H]1[C@H](OC=O)C(C(=C)C2(O)C(=O)C[C@@H](c3ccoc3)[C@]12C)[C@]4(C)C(CC(=O)OC)[C@@](C)(COC(=O)C)OC(=O)C[C@@H]4OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E10 compound treatment -0.132 -0.31028 -0.2699 -0.024 -0.25037 -0.2141 -0.09 -0.30081 -0.2652 -0.4325 -0.9949 3173478 BSPBio_001688 C[C@H]1C(=O)CCC2[C@]1(C)CCC3[C@@]2(C)CC[C@@]4(C)C5CC(C)(C)CC[C@]5(C)CC[C@]34C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E11 compound treatment -1.197 -1.3753 -1.1961 -1.161 -1.3874 -1.1865 -0.946 -1.1568 -1.0199 -1.9645 -0.9975 2060087 BSPBio_001689 COC(=O)C(O)[C@H]1C(C)(C)C(OC(=O)/C(=C/C)/C)[C@@H]2C=C3C(CC[C@@]4(C)[C@@H](OC(=O)CC34)c5ccoc5)[C@@]1(C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E12 compound treatment -2.535 -2.7133 -2.3598 -2.789 -3.0154 -2.5788 -0.429 -0.63981 -0.5641 -3.177 -0.8973 3054135 BSPBio_001690 CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C4C5CC(C)(C)CC[C@]5(C)CC[C@]43C)C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E13 compound treatment 1.674 1.4957 0.9855 0.374 0.14763 0.1263 0.564 0.35319 0.3114 0.8217 0.7891 2060090 BSPBio_001691 COC(=O)C[C@H]1C(C)(C)C(OC(=O)C)[C@]2(O)C=C3C(CC[C@@]4(C)[C@@H](OC(=O)CC34)c5ccoc5)[C@@]1(C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E14 compound treatment 0.448 0.26972 0.2346 0.174 -0.05237 -0.0448 0.319 0.10819 0.0954 0.1646 0.6403 2060410 BSPBio_001692 CC1(C)[C@H](O)CC(=O)[C@@]2(C)C1C[C@@H](O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E15 compound treatment 1.787 1.6087 1.019 1.862 1.6356 0.9934 1.294 1.0832 0.8375 1.6454 0.9965 2060089 BSPBio_001693 CCC(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@H](OC(=O)CC32OC4(C)O[C@]53[C@H](OC(=O)C)[C@@]6(O)C(OC(=O)C7(C)OC7C)C8(C)CC6(O)[C@@](C)([C@H]8CC(=O)OC)[C@@]15O4)c9ccoc9 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E16 compound treatment 0.005 -0.17328 -0.1507 -0.047 -0.27337 -0.2338 0.032 -0.17881 -0.1577 -0.313 -0.979 2060065 BSPBio_001694 COC[C@@]12CN(C=O)C3[C@@H]4[C@H](OC)C2[C@]3(C5CC6(O)C(OC(=O)c7ccccc7)C5C4(OC(=O)C)C(O)C6OC)[C@H](C[C@H]1O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E17 compound treatment 0.516 0.33772 0.2937 -0.123 -0.34937 -0.2988 0.447 0.23619 0.2082 0.1173 0.2507 2060091 BSPBio_001695 CC(CC(O)C1OC1(C)C)[C@@H]2CCC3(C)C4=CCC5C(C)(C)C(=O)CCC5(C)C4CC[C@@]23C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E18 compound treatment -0.066 -0.24428 -0.2125 -0.917 -1.1434 -0.9778 -0.139 -0.34981 -0.3084 -0.8653 -0.8264 3650168 BSPBio_001696 CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)CC[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]54[C@]13C)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E19 compound treatment 0.479 0.30072 0.2615 0.349 0.12263 0.1049 0.277 0.066193 0.0584 0.2452 0.8522 2060093 BSPBio_001697 CC([C@@H]1CC[C@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3CC[C@@]12C)C5OC(C)(C)C(O)C5O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E20 compound treatment -0.212 -0.39028 -0.3394 0.619 0.39263 0.3358 0.417 0.20619 0.1818 0.1029 0.2013 2060068 BSPBio_001698 COC1C(O)C(O[C@H]2CC[C@]3(C=O)C4[C@@H](C[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)OC(=O)C)OC(C)C1OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E21 compound treatment -0.316 -0.49428 -0.4299 -0.287 -0.51337 -0.439 -0.211 -0.42181 -0.3719 -0.7164 -0.9974 2060094 BSPBio_001699 COC(=O)C(O)[C@H]1C(C)(C)[C@@H](OC(=O)C)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E22 compound treatment -0.706 -0.88428 -0.7691 -0.68 -0.90637 -0.7751 -0.495 -0.70581 -0.6223 -1.2508 -0.9952 3174249 BSPBio_001700 CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E23 mock treatment -0.687 -0.86528 -0.7525 -1.319 -1.5454 -1.3216 -0.93 -1.1408 -1.0058 -1.7782 -0.9752 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 E24 mock treatment -0.214 -0.39228 -0.3412 -0.405 -0.63137 -0.54 -0.544 -0.75481 -0.6655 -0.8929 -0.9681 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F01 mock treatment 0.492 0.31372 0.2728 0.509 0.28263 0.2417 0.738 0.52719 0.4648 0.5654 0.9572 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F02 mock treatment 0.211 0.032718 0.0285 0.279 0.05263 0.045 -0.146 -0.35681 -0.3146 -0.1392 -0.4363 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F03 compound treatment 0.756 0.57772 0.5024 -0.637 -0.86337 -0.7384 -0.075 -0.28581 -0.252 -0.2817 -0.3036 1015281 BSPBio_001701 COc1cc(O)c(C(=O)C)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F04 compound treatment 0.725 0.54672 0.4755 0.94 0.71363 0.6103 1.026 0.81519 0.7099 1.0367 0.9874 2060452 BSPBio_001702 CC1(C)O[C@@H]2C[C@](O)(C[C@@H](O)[C@@H]2O1)C(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F05 compound treatment 0.446 0.26772 0.2328 0.711 0.48463 0.4145 0.802 0.59119 0.5212 0.6747 0.9563 3174120 BSPBio_001703 CCCCCCCCCCCC[C@@H]([C@@H](C)C(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F06 compound treatment 0.327 0.14872 0.1293 0.869 0.64263 0.5496 -0.112 -0.32281 -0.2846 0.2277 0.3601 1009294 BSPBio_001704 Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F07 compound treatment 0.028 -0.15028 -0.1307 -0.316 -0.54237 -0.4638 -0.168 -0.37881 -0.334 -0.5361 -0.9143 2060049 BSPBio_001705 Cc1cc(=O)c2c(O)c(C)c(O)cc2o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F08 compound treatment -0.947 -1.1253 -0.9787 -1.181 -1.4074 -1.2036 -0.5 -0.71081 -0.6267 -1.6218 -0.9693 1112402 BSPBio_001706 COc1ccc2ccc(=O)oc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F09 compound treatment 1.564 1.3857 0.9504 1.158 0.93163 0.7407 1.812 1.6012 1.0195 1.565 0.9915 2060259 BSPBio_001707 COc1ccc2c(=O)c(CC(=O)O)coc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F10 compound treatment -0.108 -0.28628 -0.249 -0.271 -0.49737 -0.4254 0.121 -0.089807 -0.0792 -0.435 -0.8715 3077346 BSPBio_001708 COC(=O)c1c(C)cc(OC)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F11 compound treatment 0.398 0.21972 0.1911 0.331 0.10463 0.0895 0.266 0.055193 0.0487 0.1901 0.8778 2060294 BSPBio_001709 COc1ccc2C(=O)C(Cc3ccc(OC)c(O)c3)COc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F12 compound treatment -0.311 -0.48928 -0.4255 0.271 0.04463 0.0382 -0.912 -1.1228 -0.99 -0.7952 -0.7375 2069267 BSPBio_001710 Oc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F13 compound treatment 0.876 0.69772 0.6068 0.91 0.68363 0.5847 0.048 -0.16281 -0.1435 0.605 0.7078 2060504 BSPBio_001711 Cc1cc(O)c(C)c(O)c1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F14 compound treatment -0.569 -0.74728 -0.6499 -0.259 -0.48537 -0.4151 -0.543 -0.75381 -0.6646 -0.9986 -0.9809 3078463 BSPBio_001712 CCOC(=O)c1c(C)cc(OC)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F15 compound treatment 1.822 1.6437 1.0289 -0.747 -0.97337 -0.8324 1.427 1.2162 0.891 0.6279 0.3935 2120750 BSPBio_001713 CC(C)C(C)/C=C/C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F16 compound treatment 2.71 2.5317 1.2219 2.656 2.4296 1.1692 3.173 2.9622 1.2962 2.1289 0.9991 2060044 BSPBio_001714 CC(=O)Oc1cc(cc(OC(=O)C)c1OC(=O)C)c2coc3cc(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F17 compound treatment -1.033 -1.2113 -1.0535 -2.134 -2.3604 -2.0186 -1.845 -2.0558 -1.8126 -2.8202 -0.969 3173626 BSPBio_001715 CC(C)C(C)/C=C/C(C)C1CCC2C3=CC=C4C(C)(C)C(CCC4(C)C3CCC12C)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F18 compound treatment 0.05 -0.12828 -0.1116 -0.228 -0.45437 -0.3886 0.133 -0.077807 -0.0686 -0.3284 -0.8008 2060322 BSPBio_001716 COc1ccc2c(=O)c(OC)c(oc2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F19 compound treatment 1.136 0.95772 0.782 0.582 0.35563 0.3041 1.6 1.3892 0.9531 1.1774 0.9272 2060070 BSPBio_001717 COc1c(O)cc(O)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F20 compound treatment 0.389 0.21072 0.1833 0.212 -0.01437 -0.0123 0.596 0.38519 0.3396 0.2948 0.7635 3173217 BSPBio_001718 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(C[C@H]2O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F21 compound treatment -0.111 -0.28928 -0.2516 -0.19 -0.41637 -0.3561 0.021 -0.18981 -0.1673 -0.4475 -0.9581 2060069 BSPBio_001719 COc1cc(cc(O)c1OC)c2coc3cc(OCc4ccccc4)c(OC)c(O)c3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F22 compound treatment 1.273 1.0947 0.8423 1.64 1.4136 0.9272 1.67 1.4592 0.9761 1.5851 0.9982 3553784 BSPBio_001720 CC[C@@H]1[C@@H](O)N2[C@H]3C[C@@]45C(O)C3C1CC2[C@@H]5N(C)c6ccccc64 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F23 mock treatment 0.096 -0.082282 -0.0716 0.045 -0.18137 -0.1551 -0.005 -0.21581 -0.1903 -0.2407 -0.9414 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 F24 mock treatment -0.724 -0.90228 -0.7847 0.0 -0.22637 -0.1936 0.57 0.35919 0.3167 -0.382 -0.44 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G01 mock treatment 0.461 0.28272 0.2459 0.593 0.36663 0.3135 0.735 0.52419 0.4622 0.5898 0.9666 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G02 mock treatment -0.444 -0.62228 -0.5412 -0.168 -0.39437 -0.3373 -0.696 -0.90681 -0.7995 -0.9688 -0.9473 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G03 compound treatment 0.976 0.79772 0.6938 0.344 0.11763 0.1006 1.267 1.0562 0.8259 0.9355 0.8635 3079218 BSPBio_001721 COC(=O)C[C@H]1C(C)(C)[C@@H](O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H](C3=C)[C@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G04 compound treatment 0.415 0.23672 0.2059 1.514 1.2876 0.8848 0.87 0.65919 0.5812 0.9653 0.895 2060088 BSPBio_001722 COc1cc2ccc(=O)oc2c(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G05 compound treatment -1.0 -1.1783 -1.0248 -0.742 -0.96837 -0.8282 -0.564 -0.77481 -0.6831 -1.4642 -0.9866 2060097 BSPBio_001723 C[C@]12CCC3C([C@H](O)CC4C(C)(C)C(=O)C=C[C@]34C)[C@]25O[C@@H]5C[C@H]1c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G06 compound treatment 0.045 -0.13328 -0.1159 0.369 0.14263 0.122 0.293 0.082193 0.0725 0.0453 0.2475 1000946 BSPBio_001724 COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G07 compound treatment 0.234 0.055718 0.0485 0.523 0.29663 0.2537 0.462 0.25119 0.2215 0.3023 0.8886 1065 BSPBio_001725 CN1C(CC(O)c2ccccc2)CCCC1CC(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G08 compound treatment 0.247 0.068718 0.0598 -0.903 -1.1294 -0.9659 -0.648 -0.85881 -0.7572 -0.9603 -0.7815 1029487 BSPBio_001726 OCC(O)Cc1ccc2OCOc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G09 compound treatment 0.292 0.11372 0.0989 0.806 0.57963 0.4957 0.57 0.35919 0.3167 0.5261 0.8821 2060115 BSPBio_001727 CC(=CCOc1cc2oc(=O)ccc2cc1O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G10 compound treatment -0.843 -1.0213 -0.8882 -1.188 -1.4144 -1.2096 -1.026 -1.2368 -1.0905 -1.8408 -0.9923 2060292 BSPBio_001728 CC1(C)[C@H](O)C[C@H](O)[C@@]2(C)C1C[C@@H](O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G11 compound treatment 0.251 0.072718 0.0632 0.182 -0.04437 -0.0379 -0.18 -0.39081 -0.3446 -0.1843 -0.5231 2060372 BSPBio_001729 COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C(CC[C@@]4(C)[C@@H](OC(=O)C=C34)c5ccoc5)[C@@]1(C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G12 compound treatment 0.695 0.51672 0.4494 0.6 0.37363 0.3195 0.699 0.48819 0.4304 0.6925 0.9899 2060092 BSPBio_001730 CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3C4CC=C(C(=O)C)[C@@]4(C)C(=O)CC32)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G13 compound treatment -0.907 -1.0853 -0.9439 -1.319 -1.5454 -1.3216 -1.545 -1.7558 -1.5481 -2.2018 -0.9813 2060371 BSPBio_001731 COC(=O)C[C@H]1C(C)(C)C2(O)OC34CC2C(=O)[C@]1(C)C4CC[C@@]5(C)[C@@H](OC(=O)C=C35)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G14 compound treatment 0.766 0.58772 0.5111 -0.226 -0.45237 -0.3869 -0.382 -0.59281 -0.5227 -0.23 -0.2781 3557444 BSPBio_001732 C[C@@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C2CCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G15 compound treatment 0.978 0.79972 0.6955 0.685 0.45863 0.3922 0.029 -0.18181 -0.1603 0.5355 0.6575 2060118 BSPBio_001733 COC(=O)CC1C(C)(C)C(O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC(C3=C)[C@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G16 compound treatment -0.108 -0.28628 -0.249 0.306 0.07963 0.0681 0.174 -0.036807 -0.0325 -0.1232 -0.4734 3054130 BSPBio_001734 CC(CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)C4(C)CC[C@H](OC(=O)C)C(C)(C)C4CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G17 compound treatment -0.371 -0.54928 -0.4777 -0.3 -0.52637 -0.4502 -0.241 -0.45181 -0.3984 -0.7657 -0.9972 2069253 BSPBio_001735 CC(C)/C(=C/1\C2[C@@]34OC5(C)O[C@@]4([C@H](O)C(O)[C@@]2(C)[C@@H](OC1=O)c6ccoc6)[C@]7(C)[C@@H](CC(=O)O)C8(C)CC7(O5)[C@](O)(C8O)[C@H]3O)/O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G18 compound treatment 0.043 -0.13528 -0.1177 0.19 -0.03637 -0.0311 0.195 -0.015807 -0.0139 -0.0939 -0.7668 3173612 BSPBio_001736 CC(=O)OC1CC2(O)C3CCC4CC(CC[C@]4(C)C3CC[C@]2(C)C1C5=CC(=O)OC5)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G19 compound treatment -0.681 -0.85928 -0.7473 -0.558 -0.78437 -0.6708 -0.087 -0.29781 -0.2626 -0.9704 -0.9348 2060121 BSPBio_001737 COC(=O)C[C@H]1C(C)(C)C2(Cl)O[C@]34CC2C(=O)[C@]1(C)C4CC[C@@]5(C)[C@@H](OC(=O)C=C35)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G20 compound treatment 1.323 1.1447 0.8626 0.663 0.43663 0.3734 0.28 0.069193 0.061 0.7488 0.795 2060096 BSPBio_001738 CC(=O)O[C@@H]1CC(=O)[C@@]2(C)C(CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6)C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G21 compound treatment 1.148 0.96972 0.7876 2.338 2.1116 1.108 0.623 0.41219 0.3634 1.3042 0.9269 2060405 BSPBio_001739 CC1(C)[C@H](CC(=O)O)[C@@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]3(O)C[C@@H](C1=O)C2=O)c5ccoc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G22 compound treatment -0.086 -0.26428 -0.2298 -0.049 -0.27537 -0.2355 -0.255 -0.46581 -0.4107 -0.5058 -0.9611 2060098 BSPBio_001740 C[C@@]12CCC3C(CC[C@H]4C[C@@H](Cl)CC[C@@]43C)C2CCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G23 mock treatment -1.123 -1.3013 -1.1317 -0.746 -0.97237 -0.8316 -0.772 -0.98281 -0.8665 -1.6338 -0.9901 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 G24 mock treatment -0.176 -0.35428 -0.3081 0.128 -0.09837 -0.0841 -0.041 -0.25181 -0.222 -0.3546 -0.9117 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H01 mock treatment 0.389 0.21072 0.1833 -0.122 -0.34837 -0.2979 0.634 0.42319 0.3731 0.1492 0.2918 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H02 mock treatment 0.213 0.034718 0.0302 -0.075 -0.30137 -0.2577 -0.615 -0.82581 -0.7281 -0.5517 -0.7138 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H03 compound treatment 1.618 1.4397 0.968 1.789 1.5626 0.9727 1.833 1.6222 1.0256 1.7126 0.9997 592 BSPBio_001741 Oc1ccc(cc1)c2coc3cc(O)ccc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H04 compound treatment -0.061 -0.23928 -0.2081 -0.458 -0.68437 -0.5853 -0.293 -0.50381 -0.4442 -0.7145 -0.9357 922 BSPBio_001742 CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H05 compound treatment -0.033 -0.21128 -0.1838 -0.678 -0.90437 -0.7734 -0.43 -0.64081 -0.565 -0.8788 -0.9011 2060133 BSPBio_001743 COc1cc(cc(O)c1OC)c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H06 compound treatment 3.238 3.0597 1.3015 4.095 3.8686 1.3586 3.146 2.9352 1.2923 2.2819 0.9998 780 BSPBio_001744 CC(C)NNC(=O)c1ccncc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H07 compound treatment 0.057 -0.12128 -0.1055 0.203 -0.02337 -0.02 0.256 0.045193 0.0398 -0.0494 -0.4317 2060143 BSPBio_001745 COC1=CC(=O)C(=CC1=O)C(C=C)c2ccc(O)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H08 compound treatment -0.06 -0.23828 -0.2072 0.481 0.25463 0.2178 0.44 0.22919 0.2021 0.1227 0.3389 736 BSPBio_001746 COC(=O)C(N)CS 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H09 compound treatment 0.82 0.64172 0.5581 0.747 0.52063 0.4453 0.867 0.65619 0.5786 0.9133 0.9939 3054981 BSPBio_001747 COc1ccc(cc1)c2cc(=O)c3c(OC(=O)C)cc(OC(=O)C)cc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H10 compound treatment 0.96 0.78172 0.6799 1.438 1.2116 0.8573 1.028 0.81719 0.711 1.298 0.9947 1043 BSPBio_001748 O[Hg]c1c(O)c(Br)cc2c(c3ccccc3C(=O)O)c4cc(Br)c(=O)cc4oc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H11 compound treatment 0.649 0.47072 0.4094 0.957 0.73063 0.6249 0.686 0.47519 0.419 0.839 0.9796 2060078 BSPBio_001749 COc1cc2OC[C@H]3Oc4c(CC=C(C)C)c(O)ccc4C(=O)[C@H]3c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H12 compound treatment -0.86 -1.0383 -0.903 -0.577 -0.80337 -0.6871 -0.466 -0.67681 -0.5967 -1.2625 -0.9848 893 BSPBio_001750 NCC(O)c1ccc(O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H13 compound treatment -0.323 -0.50128 -0.436 -0.38 -0.60637 -0.5186 -0.183 -0.39381 -0.3472 -0.7516 -0.9872 2060106 BSPBio_001751 COc1cc(cc(OC)c1OC)c2coc3cc(OC)c(OC)c(OC)c3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H14 compound treatment 0.689 0.51072 0.4442 0.36 0.13363 0.1143 0.283 0.072193 0.0637 0.3592 0.7757 1020 BSPBio_001752 NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H15 compound treatment -0.589 -0.76728 -0.6673 -0.405 -0.63137 -0.54 -0.453 -0.66381 -0.5853 -1.0349 -0.9961 3054030 BSPBio_001753 Oc1cc(O)cc(/C=C/c2ccccc2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H16 compound treatment 1.538 1.3597 0.9416 1.022 0.79563 0.6733 1.065 0.85419 0.7304 1.3541 0.9893 1052 BSPBio_001754 CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c3ccnc4ccc(OC)cc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H17 compound treatment -1.49 -1.6683 -1.4509 -1.769 -1.9954 -1.7065 -1.402 -1.6128 -1.422 -2.6439 -0.9965 3055207 BSPBio_001755 COc1cc(O)cc(/C=C/c2ccccc2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H18 compound treatment 1.818 1.6397 1.0278 1.701 1.4746 0.9464 1.581 1.3702 0.9467 1.6863 0.9992 1150 BSPBio_001756 OC(=O)CCCCCCCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H19 compound treatment 0.225 0.046718 0.0406 -0.027 -0.25337 -0.2167 -0.222 -0.43281 -0.3816 -0.322 -0.7306 3054032 BSPBio_001757 COc1cc(C/C=C/c2ccccc2)c(OC)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H20 compound treatment 0.523 0.34472 0.2998 0.602 0.37563 0.3212 0.94 0.72919 0.6429 0.7298 0.9371 1222 BSPBio_001758 Cn1cnc2n(C)c(=O)[nH]c(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H21 compound treatment -1.314 -1.4923 -1.2979 -1.061 -1.2874 -1.101 -1.063 -1.2738 -1.1231 -2.0334 -0.9972 1059133 BSPBio_001759 COc1ccc(C(=O)c2ccccc2)c(O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H22 compound treatment 0.102 -0.076282 -0.0663 3.741 3.5146 1.3216 2.355 2.1442 1.1543 1.3911 0.7922 1154 BSPBio_001760 O=C1CC2OCC=C3CN4CC[C@]56C4C[C@@H]3[C@@H]2C6N1c7ccccc75 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H23 mock treatment 0.084 -0.094282 -0.082 -0.424 -0.65037 -0.5562 -0.364 -0.57481 -0.5068 -0.6611 -0.8734 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 H24 mock treatment -0.336 -0.51428 -0.4473 -0.632 -0.85837 -0.7341 -0.784 -0.99481 -0.8771 -1.1885 -0.9677 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I01 mock treatment 0.549 0.37072 0.3224 0.6 0.37363 0.3195 0.535 0.32419 0.2858 0.5357 0.9986 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I02 mock treatment 0.179 7.1752E-4 6.0E-4 0.184 -0.04237 -0.0362 0.161 -0.049807 -0.0439 -0.0459 -0.8064 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I03 compound treatment 1.37 1.1917 0.881 1.214 0.98763 0.7662 1.162 0.95119 0.7783 1.4004 0.998 2060364 BSPBio_001761 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)C(C[C@@H](OC(=O)C)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C=C43)c5ccoc5)C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I04 compound treatment 0.886 0.70772 0.6155 0.913 0.68663 0.5872 0.43 0.21919 0.1933 0.806 0.9239 1384788 BSPBio_001762 COc1c2OCOc2cc3CC[N+](=Cc13)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I05 compound treatment 1.047 0.86872 0.7389 1.421 1.1946 0.851 1.259 1.0482 0.8224 1.3927 0.9983 2060145 BSPBio_001763 CC1(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)C=C43)c5ccoc5)[C@@]2(C)C=CC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I06 compound treatment 0.74 0.56172 0.4885 0.516 0.28963 0.2477 0.578 0.36719 0.3237 0.612 0.9618 1019607 BSPBio_001764 CN(C)Cc1c(C)[nH]c2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I07 compound treatment 0.757 0.57872 0.5033 0.427 0.20063 0.1716 0.739 0.52819 0.4657 0.6585 0.9316 2060215 BSPBio_001765 CC1(C)C2C=C[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6)[C@@]2(C)C=CC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I08 compound treatment -1.102 -1.2803 -1.1135 -1.111 -1.3374 -1.1437 -0.789 -0.99981 -0.8815 -1.8122 -0.9938 2060117 BSPBio_001766 Cc1ccc2c(CC[C@H]3CC(=O)CC[C@@]32C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I09 compound treatment -2.237 -2.4153 -2.1006 -2.123 -2.3494 -2.0092 -1.626 -1.8368 -1.6195 -3.3078 -0.9941 2060127 BSPBio_001767 COC1CC2=C3C[C@H]4C(=O)C(C)(C)[C@H](CC(=O)OC)[C@@](C)(C3CC[C@@]2(C)[C@@H](O1)c5ccoc5)C4=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I10 compound treatment 0.148 -0.030282 -0.0263 0.183 -0.04337 -0.0371 0.212 0.001193 0.0011 -0.036 -0.7914 2060122 BSPBio_001768 CC1(C)Oc2cc3oc(=O)ccc3cc2C=C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I11 compound treatment -0.776 -0.95428 -0.83 -0.733 -0.95937 -0.8205 -1.176 -1.3868 -1.2227 -1.6588 -0.9814 2060125 BSPBio_001769 COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2C[C@]3(O)C(CC[C@@]4(C)[C@@H](OC(=O)C=C43)c5ccoc5)[C@@]1(C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I12 compound treatment 0.104 -0.074282 -0.0646 0.0 -0.22637 -0.1936 -0.042 -0.25281 -0.2229 -0.2778 -0.9191 2060124 BSPBio_001770 COC(=O)[C@@]1(C)CCC[C@@]2(C)C1CCc3c(C(C)C)c(O)ccc32 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I13 compound treatment 0.186 0.0077175 0.0067 -0.034 -0.26037 -0.2227 0.317 0.10619 0.0936 -0.0706 -0.2923 2060129 BSPBio_001771 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)C(C[C@@H](OC(=O)C)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6)C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I14 compound treatment 0.242 0.063718 0.0554 0.174 -0.05237 -0.0448 0.207 -0.003807 -0.0034 0.0042 0.0589 2060128 BSPBio_001772 CO[C@@H]1C(OC(=O)C(C)C)[C@@]2(C)[C@@H](OC(=O)/C(=C(\OC)/C(C)C)/C2[C@@]34OC5(C)O[C@]14[C@]6(C)[C@@H](CC(=O)OC)C7(C)CC6(O5)[C@](OC)(C7OC(=O)C)[C@H]3OC)c8ccoc8 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I15 compound treatment 0.1 -0.078282 -0.0681 0.369 0.14263 0.122 0.359 0.14819 0.1307 0.1066 0.5571 2060365 BSPBio_001773 CC(=O)O[C@@H]1CC2C(C)(C)C(=O)C3OC3[C@]2(C)C4CC[C@@]5(C)[C@@H](OC(=O)C6OC65[C@]14C)c7ccoc7 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I16 compound treatment -0.391 -0.56928 -0.4951 -0.107 -0.33337 -0.2851 0.172 -0.038807 -0.0342 -0.4702 -0.8215 2060424 BSPBio_001774 C[C@@]12CC[C@@H](O)C[C@H]2CCc3ccccc31 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I17 compound treatment 0.151 -0.027282 -0.0237 0.173 -0.05337 -0.0456 0.153 -0.057807 -0.051 -0.0695 -0.9594 2060350 BSPBio_001775 CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)C=C[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]13C)c5ccoc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I18 compound treatment -0.208 -0.38628 -0.336 -0.261 -0.48737 -0.4168 -0.11 -0.32081 -0.2828 -0.5979 -0.9875 2060146 BSPBio_001776 C[C@@]12CCC(=O)C=C2CCc3ccc(O)cc31 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I19 compound treatment 0.54 0.36172 0.3146 0.269 0.04263 0.0365 0.384 0.17319 0.1527 0.2908 0.8272 2060150 BSPBio_001777 CC1(C)[C@H](O)C=C[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]3(C)OC(=O)CC12)c5ccoc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I20 compound treatment -0.729 -0.90728 -0.7891 -1.071 -1.2974 -1.1095 -0.77 -0.98081 -0.8648 -1.5954 -0.9892 2060410 BSPBio_001778 CC1(C)[C@H](O)CC(=O)[C@@]2(C)C1C[C@@H](O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I21 compound treatment -1.326 -1.5043 -1.3083 -1.402 -1.6284 -1.3926 -0.604 -0.81481 -0.7184 -1.9741 -0.9671 2060158 BSPBio_001779 CC(=O)O[C@@H]1CC2C(C)(C)[C@H](OC(=O)C)C=C[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]13C)c5ccoc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I22 compound treatment 0.695 0.51672 0.4494 0.49 0.26363 0.2255 0.33 0.11919 0.1051 0.4503 0.8767 2060151 BSPBio_001780 COC(=O)[C@@H]1OC(=O)C2OC23[C@@]1(C)CCC4[C@@]5(C)[C@H](C[C@@H](OC(=O)C)C(C)(C)C5C[C@H](O)[C@]43C)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I23 mock treatment -0.584 -0.76228 -0.663 -0.504 -0.73037 -0.6246 -0.728 -0.93881 -0.8277 -1.2213 -0.9923 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 I24 mock treatment -1.423 -1.6013 -1.3927 -1.396 -1.6224 -1.3875 -1.262 -1.4728 -1.2985 -2.3548 -0.9995 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J01 mock treatment 0.2 0.021718 0.0189 0.333 0.10663 0.0912 0.18 -0.030807 -0.0272 0.0479 0.4935 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J02 mock treatment 0.486 0.30772 0.2676 0.718 0.49163 0.4205 0.578 0.36719 0.3237 0.5842 0.9829 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J03 compound treatment -0.989 -1.1673 -1.0152 -0.91 -1.1364 -0.9718 -0.317 -0.52781 -0.4654 -1.4159 -0.9564 1092958 BSPBio_001781 COC1=CC(=O)C(=CC1=O)C(C=C)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J04 compound treatment -0.048 -0.22628 -0.1968 0.669 0.44263 0.3785 0.51 0.29919 0.2638 0.2572 0.5128 883 BSPBio_001782 CC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J05 compound treatment 0.896 0.71772 0.6242 0.673 0.44663 0.382 0.629 0.41819 0.3687 0.7938 0.9687 2060102 BSPBio_001783 COc1ccc2C(=O)c3cc(OC)c(OC)cc3CC(=O)COc2c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J06 compound treatment 0.106 -0.072282 -0.0629 0.541 0.31463 0.2691 0.793 0.58219 0.5133 0.4154 0.7126 811 BSPBio_001784 CC(=O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J07 compound treatment -0.109 -0.28728 -0.2499 -0.097 -0.32337 -0.2766 0.162 -0.048807 -0.043 -0.3288 -0.8763 2060397 BSPBio_001785 COc1ccc2C(=O)/C(=C/c3ccc(OC)c(O)c3)/COc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J08 compound treatment 0.873 0.69472 0.6042 0.322 0.09563 0.0818 0.416 0.20519 0.1809 0.5005 0.787 1267 BSPBio_001786 CC(=O)Nc1ccc(O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J09 compound treatment 0.179 7.1752E-4 6.0E-4 0.217 -0.00937 -0.008 0.573 0.36219 0.3193 0.1801 0.5638 2069309 BSPBio_001787 COc1cc2OC[C@H]3Oc4c5CCC(C)(C)Oc5ccc4C(=O)[C@H]3c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J10 compound treatment 1.376 1.1977 0.8833 1.981 1.7546 1.0252 1.949 1.7382 1.0578 1.7126 0.9971 692 BSPBio_001788 CC(=O)Nc1nnc(s1)S(=O)(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J11 compound treatment 0.029 -0.14928 -0.1298 0.641 0.41463 0.3546 0.773 0.56219 0.4957 0.4159 0.6675 3198310 BSPBio_001789 COc1ccc([C@H]2COc3c(OC)c(O)ccc3C2)c(OC)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J12 compound treatment 0.022 -0.15628 -0.1359 0.313 0.08663 0.0741 0.014 -0.19681 -0.1735 -0.1359 -0.5843 1414 BSPBio_001790 CC(=O)NO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J13 compound treatment 0.602 0.42372 0.3685 1.186 0.95963 0.7536 1.596 1.3852 0.9517 1.1974 0.9438 2069276 BSPBio_001791 COc1cc(cc(OCc2ccccc2)c1OC)c3coc4cc(OCc5ccccc5)c(OC)c(O)c4c3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J14 compound treatment 0.061 -0.11728 -0.102 0.339 0.11263 0.0963 0.177 -0.033807 -0.0298 -0.0205 -0.1428 1293 BSPBio_001792 CC(=O)OCC[N+](C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J15 compound treatment 4.256 4.0777 1.4139 3.375 3.1486 1.2778 3.625 3.4142 1.355 2.3364 0.9991 2069255 BSPBio_001793 Oc1cc(cc(O)c1O)c2coc3cc(O)c(O)c(O)c3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J16 compound treatment 2.442 2.2637 1.1732 1.752 1.5256 0.9618 3.024 2.8132 1.2742 1.9683 0.9935 1001897 BSPBio_001794 CC(=O)N[C@@H](CS)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J17 compound treatment 0.644 0.46572 0.405 0.829 0.60263 0.5154 0.261 0.050193 0.0443 0.557 0.8477 2060249 BSPBio_001795 COc1ccc(cc1)c2coc3c(OC)c(O)ccc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J18 compound treatment 0.01 -0.16828 -0.1464 -0.266 -0.49237 -0.4211 0.33 0.11919 0.1051 -0.2669 -0.5828 418 BSPBio_001796 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J19 compound treatment -0.623 -0.80128 -0.6969 -0.209 -0.43537 -0.3723 -0.06 -0.27081 -0.2388 -0.7552 -0.9149 1050602 BSPBio_001797 COc1ccc(CC(=O)c2ccc(O)cc2O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J20 compound treatment 0.128 -0.050282 -0.0437 -0.281 -0.50737 -0.4339 0.074 -0.13681 -0.1206 -0.3454 -0.7634 1292 BSPBio_001798 O=c1[nH]cnc2[nH]ncc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J21 compound treatment -1.235 -1.4133 -1.2291 -1.28 -1.5064 -1.2883 -0.709 -0.91981 -0.811 -1.9217 -0.9822 3055248 BSPBio_001799 C=CC(C1=CC(=O)C=CC1=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J22 compound treatment 0.451 0.27272 0.2372 0.669 0.44263 0.3785 0.593 0.38219 0.337 0.55 0.983 3256 BSPBio_001800 CCN(CCCc1ccccc1)CCCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J23 mock treatment -0.167 -0.34528 -0.3003 0.544 0.31763 0.2716 0.13 -0.080807 -0.0712 -0.0577 -0.1403 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 J24 mock treatment -0.318 -0.49628 -0.4316 -0.338 -0.56437 -0.4827 -0.463 -0.67381 -0.5941 -0.8709 -0.991 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K01 mock treatment 0.136 -0.042282 -0.0368 0.602 0.37563 0.3212 0.541 0.33019 0.2911 0.3323 0.7638 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K02 mock treatment 0.517 0.33872 0.2946 0.664 0.43763 0.3743 0.029 -0.18181 -0.1603 0.2936 0.5843 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K03 compound treatment -0.529 -0.70728 -0.6151 0.239 0.01263 0.0108 -0.765 -0.97581 -0.8604 -0.8456 -0.7995 2060154 BSPBio_001801 CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](OC(=O)C)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C=C43)c5ccoc5)C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K04 compound treatment 0.311 0.13272 0.1154 0.221 -0.00537 -0.0046 0.472 0.26119 0.2303 0.1969 0.7644 2060402 BSPBio_001802 COc1ccc2CC[C@H]3CC(=O)CC[C@]3(C)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K05 compound treatment 0.263 0.084718 0.0737 0.491 0.26463 0.2263 0.381 0.17019 0.1501 0.2598 0.9235 2060037 BSPBio_001803 CC(=O)O[C@@H]1CC[C@@]2(C)C(C[C@@H](OC(=O)C)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C=C43)c5ccoc5)C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K06 compound treatment 0.062 -0.11628 -0.1011 0.165 -0.06137 -0.0525 0.298 0.087193 0.0769 -0.0443 -0.3223 2060153 BSPBio_001804 COc1cccc2c1CCC3=CC(=O)CC[C@@]32C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K07 compound treatment -0.144 -0.32228 -0.2803 -0.831 -1.0574 -0.9043 -0.835 -1.0458 -0.9221 -1.2163 -0.9203 2060160 BSPBio_001805 CC(=O)O[C@@H]1CC2C(C)(C)CCC[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]13C)c5ccoc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K08 compound treatment 0.772 0.59372 0.5164 0.677 0.45063 0.3854 0.482 0.27119 0.2391 0.6587 0.9584 2060408 BSPBio_001806 COC(=O)C[C@H]1C(C)(C)[C@H](C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC(C3=C)[C@]12C)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K09 compound treatment 0.44 0.26172 0.2276 0.627 0.40063 0.3426 0.138 -0.072807 -0.0642 0.2922 0.7018 2060162 BSPBio_001807 COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4C=C(OC)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K10 compound treatment -0.125 -0.30328 -0.2638 -0.427 -0.65337 -0.5588 0.127 -0.083807 -0.0739 -0.5176 -0.8317 2060157 BSPBio_001808 CC(=O)C1CCC2C3CCC4C[C@H](O)CCC4(C)C3C[C@H](O)C12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K11 compound treatment 0.566 0.38772 0.3372 0.071 -0.15537 -0.1329 -0.84 -1.0508 -0.9265 -0.4169 -0.4191 2060177 BSPBio_001809 CC1(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6)[C@@]2(C)[C@H]7O[C@H]7C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K12 compound treatment 0.137 -0.041282 -0.0359 0.302 0.07563 0.0647 -0.188 -0.39881 -0.3516 -0.1864 -0.5187 2060159 BSPBio_001810 COC(=O)[C@@H]1OC(=O)C2OC23[C@@]1(C)CCC4[C@@]5(C)CCC(=O)C(C)(C)C5C[C@@H](OC(=O)C)[C@]43C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K13 compound treatment -0.211 -0.38928 -0.3386 -0.181 -0.40737 -0.3484 -0.777 -0.98781 -0.8709 -0.8994 -0.9019 2060179 BSPBio_001811 COc1cccc2c1CCC3CC(=O)CC[C@@]32C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K14 compound treatment 0.439 0.26072 0.2267 0.533 0.30663 0.2622 0.308 0.097193 0.0857 0.3318 0.9291 3078271 BSPBio_001812 COC(=O)C[C@H]1C(C)(C)[C@H](O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H](C3=C)[C@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K15 compound treatment 0.469 0.29072 0.2528 0.939 0.71263 0.6095 0.802 0.59119 0.5212 0.7988 0.95 2060320 BSPBio_001813 COc1ccc2CC[C@@H]3CC(=O)CC[C@]3(C)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K16 compound treatment 0.237 0.058718 0.0511 0.119 -0.10737 -0.0918 0.183 -0.027807 -0.0245 -0.0377 -0.3493 2060429 BSPBio_001814 COC1CC(O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)C(CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)OC(C)C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K17 compound treatment -0.521 -0.69928 -0.6082 -0.766 -0.99237 -0.8487 -0.737 -0.94781 -0.8357 -1.3236 -0.9897 3173369 BSPBio_001815 CC(C)c1c(OC(=O)C)ccc2c1CCC3C(C)(C)CCC[C@@]32C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K18 compound treatment 0.127 -0.051282 -0.0446 0.113 -0.11337 -0.097 0.082 -0.12881 -0.1136 -0.1473 -0.9452 2060184 BSPBio_001816 CC1CCc2c(O)c3c(=O)cc(C)oc3cc2OC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K19 compound treatment 0.291 0.11272 0.098 -0.618 -0.84437 -0.7221 0.478 0.26719 0.2356 -0.2243 -0.2929 3172856 BSPBio_001817 O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4C(C32)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K20 compound treatment -0.11 -0.28828 -0.2507 0.18 -0.04637 -0.0397 -0.16 -0.37081 -0.3269 -0.3564 -0.8611 2060185 BSPBio_001818 COc1ccc2[C@@H]3COc4cc(OC)ccc4[C@@H]3Oc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K21 compound treatment -0.228 -0.40628 -0.3533 -0.095 -0.32137 -0.2748 -0.317 -0.52781 -0.4654 -0.6314 -0.9778 2060034 BSPBio_001819 CC(C)c1c(O)ccc2c1CCC3[C@](C)(CCC[C@@]32C)C=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K22 compound treatment 0.841 0.66272 0.5764 1.074 0.84763 0.7001 1.837 1.6262 1.0268 1.3298 0.9707 2060186 BSPBio_001820 CC(=O)OC1CCC2(C3CCC4(C)C(CCC54OC2=O)C6=CC(=O)OC6)C(O)(CCC35)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K23 mock treatment -0.985 -1.1633 -1.0117 -0.581 -0.80737 -0.6905 -1.096 -1.3068 -1.1522 -1.648 -0.98 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 K24 mock treatment -0.384 -0.56228 -0.489 -0.267 -0.49337 -0.4219 -0.583 -0.79381 -0.6999 -0.93 -0.9765 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L01 mock treatment 0.129 -0.049282 -0.0429 0.011 -0.21537 -0.1842 -0.233 -0.44381 -0.3913 -0.357 -0.8215 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L02 mock treatment -0.047 -0.22528 -0.1959 -0.289 -0.51537 -0.4408 0.007 -0.20381 -0.1797 -0.4713 -0.9157 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L03 compound treatment 0.762 0.58372 0.5077 0.344 0.11763 0.1006 0.825 0.61419 0.5415 0.6638 0.8862 2060494 BSPBio_001821 COc1ccc2C(=O)C(Cc3ccc(OC)c(OC)c3)COc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L04 compound treatment 0.189 0.010718 0.0093 -0.495 -0.72137 -0.6169 0.171 -0.039807 -0.0351 -0.3711 -0.6004 1408 BSPBio_001822 NC1(CC2CC3CC(C2)C1)C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L05 compound treatment -0.181 -0.35928 -0.3125 -0.067 -0.29337 -0.2509 -0.158 -0.36881 -0.3252 -0.513 -0.9941 2060110 BSPBio_001823 COc1ccc(c(OC)c1)c2coc3cc(O)ccc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L06 compound treatment 1.971 1.7927 1.0686 2.058 1.8316 1.0445 1.807 1.5962 1.0181 1.8078 0.9998 3173722 BSPBio_001824 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)C3O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L07 compound treatment -0.778 -0.95628 -0.8317 -0.534 -0.76037 -0.6503 -0.558 -0.76881 -0.6778 -1.247 -0.9939 1004 BSPBio_001825 Oc1ccc2c(=O)cc(oc2c1O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L08 compound treatment 1.5 1.3217 0.9286 1.212 0.98563 0.7654 1.247 1.0362 0.8172 1.4498 0.9967 1000042 BSPBio_001826 NC(=N)NC(=O)c1nc(Cl)c(N)nc1N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L09 compound treatment 0.388 0.20972 0.1824 -0.125 -0.35137 -0.3005 0.67 0.45919 0.4049 0.1656 0.3088 3054809 BSPBio_001827 COc1ccc2C(=O)C(Cc3ccc(OC)c(OC(=O)C)c3)COc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L10 compound treatment 2.843 2.6647 1.2438 3.788 3.5616 1.3268 3.927 3.7162 1.389 2.286 0.999 1381 BSPBio_001828 Nc1ccc(cc1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L11 compound treatment 0.439 0.26072 0.2267 0.289 0.06263 0.0536 0.36 0.14919 0.1315 0.2378 0.8887 2060139 BSPBio_001829 COc1ccc([C@@H]2COc3c(OC)c(OC)ccc3C2)c(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L12 compound treatment -0.519 -0.69728 -0.6064 -0.431 -0.65737 -0.5622 -0.766 -0.97681 -0.8612 -1.1719 -0.9816 1503 BSPBio_001830 Cc1c(CS(=O)c2nc3ccccc3[nH]2)nccc1OCC(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L13 compound treatment 0.764 0.58572 0.5094 1.101 0.87463 0.7135 0.507 0.29619 0.2611 0.8568 0.9367 3173749 BSPBio_001831 COc1cc2OC[C@H]3Oc4c5CC(Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L14 compound treatment 0.593 0.41472 0.3607 0.345 0.11863 0.1015 0.415 0.20419 0.18 0.3708 0.8919 1469 BSPBio_001832 CCC1(CCC(=O)NC1=O)c2ccc(N)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L15 compound treatment 0.456 0.27772 0.2415 0.455 0.22863 0.1955 0.257 0.046193 0.0407 0.2759 0.8802 1008719 BSPBio_001833 COC(=O)C(O)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L16 compound treatment -0.123 -0.30128 -0.262 -0.299 -0.52537 -0.4493 -0.068 -0.27881 -0.2458 -0.5526 -0.9606 985 BSPBio_001834 Nc1ccc(C(=O)O)c(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L17 compound treatment 2.2 2.0217 1.1229 1.624 1.3976 0.922 0.905 0.69419 0.6121 1.534 0.973 2060163 BSPBio_001835 COc1ccc2C(=O)[C@@H]3[C@@H](COc4cc(OC)c(OC)cc34)Oc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L18 compound treatment 0.439 0.26072 0.2267 0.747 0.52063 0.4453 0.459 0.24819 0.2188 0.5143 0.9429 1365 BSPBio_001836 CN(C)CCC=C1c2ccccc2CCc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L19 compound treatment -1.011 -1.1893 -1.0343 -0.921 -1.1474 -0.9813 -1.444 -1.6548 -1.459 -2.0061 -0.9834 2060165 BSPBio_001837 COc1cc2OCc3oc4c5CC(Oc5ccc4c(=O)c3-c2cc1OC)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L20 compound treatment 0.744 0.56572 0.492 0.663 0.43663 0.3734 0.767 0.55619 0.4904 0.7828 0.9925 1294 BSPBio_001838 CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L21 compound treatment 1.544 1.3657 0.9437 2.638 2.4116 1.166 2.326 2.1152 1.1481 1.8809 0.9957 2069225 BSPBio_001839 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c5c(=O)c(O)cc(cc45)[C@H]6Oc7cc(O)cc(O)c7C[C@H]6OC(=O)c8cc(O)c(O)c(O)c8 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L22 compound treatment 2.109 1.9307 1.1022 1.237 1.0106 0.7764 1.756 1.5452 1.0029 1.6636 0.9901 3045196 BSPBio_001840 CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L23 mock treatment 0.5 0.32172 0.2798 0.191 -0.03537 -0.0302 0.25 0.039193 0.0346 0.164 0.5785 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 L24 mock treatment -0.14 -0.31828 -0.2768 -0.579 -0.80537 -0.6888 -0.344 -0.55481 -0.4892 -0.8399 -0.9448 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M01 mock treatment -0.167 -0.34528 -0.3003 0.367 0.14063 0.1203 0.221 0.010193 0.009 -0.0987 -0.3052 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M02 mock treatment 0.063 -0.11528 -0.1003 0.273 0.04663 0.0399 0.185 -0.025807 -0.0228 -0.048 -0.4353 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M03 compound treatment 1.145 0.96672 0.7862 1.267 1.0406 0.7893 1.174 0.96319 0.784 1.3622 1.0 2060126 BSPBio_001841 CC(C)c1c(O)ccc2c1CCC3[C@@](C)(CO)CCC[C@@]32C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M04 compound treatment 0.615 0.43672 0.3798 0.939 0.71263 0.6095 0.764 0.55319 0.4877 0.8528 0.9823 2060446 BSPBio_001842 CC1(C)[C@@H](O)C=C[C@@]2(C)C1CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M05 compound treatment -0.544 -0.72228 -0.6282 -0.6 -0.82637 -0.7067 -0.602 -0.81281 -0.7166 -1.1845 -0.9983 3053987 BSPBio_001843 CC(=O)C1CC[C@H]2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M06 compound treatment -0.257 -0.43528 -0.3786 -0.828 -1.0544 -0.9017 -0.521 -0.73181 -0.6452 -1.1117 -0.9488 2060370 BSPBio_001844 COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5c(OC)cc4c3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M07 compound treatment -0.143 -0.32128 -0.2794 -0.119 -0.34537 -0.2954 -0.336 -0.54681 -0.4821 -0.6102 -0.9675 3173992 BSPBio_001845 CC(C)c1c(O)ccc2c1CCC3C(C)(C)CCC[C@@]32C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M08 compound treatment -0.323 -0.50128 -0.436 -0.009 -0.23537 -0.2013 0.556 0.34519 0.3044 -0.1922 -0.3381 907 BSPBio_001846 OC(=O)c1cc(O)c2cccc(O)c2n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M09 compound treatment -0.279 -0.45728 -0.3977 -0.446 -0.67237 -0.575 -0.676 -0.88681 -0.7819 -1.013 -0.9658 2060357 BSPBio_001847 CC(=O)O[C@@H]1CC2C(C)(C)CCC(=O)[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C5OC54[C@]13C)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M10 compound treatment 1.289 1.1107 0.8489 1.513 1.2866 0.8845 1.129 0.91819 0.7625 1.441 0.9981 2060420 BSPBio_001848 CC(=O)O[C@@H]1CC2C(C)(C)[C@@H](O)CCC2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4C13C)c5ccoc5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M11 compound treatment -1.371 -1.5493 -1.3474 -0.904 -1.1304 -0.9667 -1.221 -1.4318 -1.2624 -2.0649 -0.9908 2060280 BSPBio_001849 C[C@H]1C2C(CC3C4CC[C@H]5C[C@H](CC[C@]5(C)C4CC[C@]23C)OC(=O)C)O[C@]61CCC(C)CO6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M12 compound treatment 0.017 -0.16128 -0.1403 -0.066 -0.29237 -0.25 0.079 -0.13181 -0.1162 -0.2924 -0.9453 1111461 BSPBio_001850 CC(=CCOc1c2occc2cc3ccc(=O)oc13)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M13 compound treatment -0.172 -0.35028 -0.3046 -0.028 -0.25437 -0.2175 0.188 -0.022807 -0.0201 -0.3131 -0.8352 3174366 BSPBio_001851 C[C@H]1C2C(CC3C4CC[C@@H]5C[C@H](CC[C@]5(C)C4CC[C@]23C)OC(=O)C)O[C@]61CCC(C)CO6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M14 compound treatment 0.246 0.067718 0.0589 0.32 0.09363 0.0801 0.359 0.14819 0.1307 0.1557 0.9482 3174000 BSPBio_001852 C[C@H]1[C@H]2[C@H](CC3C4CC[C@@H]5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@@]61CCC(C)CO6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M15 compound treatment 0.786 0.60772 0.5285 1.027 0.80063 0.676 0.692 0.48119 0.4243 0.9404 0.9824 3173115 BSPBio_001853 C[C@H]1[C@H]2[C@H](CC3C4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@]61CCC(C)CN6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M16 compound treatment -1.87 -2.0483 -1.7814 -1.805 -2.0314 -1.7373 -1.594 -1.8048 -1.5913 -2.9502 -0.9989 3173615 BSPBio_001854 CCC(CCC(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M17 compound treatment 0.747 0.56872 0.4946 0.595 0.36863 0.3153 0.575 0.36419 0.3211 0.653 0.9765 2060351 BSPBio_001855 C[C@H]1[C@H]2[C@H](CC3C4CC[C@H]5C[C@H](CC[C@]5(C)C4=CC(=O)[C@]23C)OC(=O)C)OC61OCC(C)CC6Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M18 compound treatment -0.539 -0.71728 -0.6238 -1.191 -1.4174 -1.2122 -1.129 -1.3398 -1.1813 -1.742 -0.9657 2060206 BSPBio_001856 CCC(CCC(C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)C)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M19 compound treatment -0.33 -0.50828 -0.4421 -0.269 -0.49537 -0.4237 0.128 -0.082807 -0.073 -0.542 -0.8789 2060188 BSPBio_001857 C[C@H]1C2C(CC3C4CCC5C[C@@H](O)CCC5(C)C4=CCC23C)OC61CCC(C)CO6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M20 compound treatment -0.68 -0.85828 -0.7465 -0.664 -0.89037 -0.7615 -0.444 -0.65481 -0.5773 -1.2039 -0.9929 2069259 BSPBio_001858 C[C@@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@@]43C)C2CC[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M21 compound treatment -1.58 -1.7583 -1.5292 -1.756 -1.9824 -1.6954 -1.165 -1.3758 -1.213 -2.562 -0.991 3173999 BSPBio_001859 C[C@H]1C2C(CC3C4CC[C@H]5CC(CCC5(C)C4CC(=O)C23C)OC(=O)C)OC61CCC(C)CO6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M22 compound treatment 0.318 0.13972 0.1215 0.426 0.19963 0.1707 0.03 -0.18081 -0.1594 0.0767 0.2913 2069264 BSPBio_001860 C[C@@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@@]43C)C2CC[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M23 mock treatment -0.049 -0.22728 -0.1977 0.529 0.30263 0.2588 -0.27 -0.48081 -0.4239 -0.2094 -0.3918 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 M24 mock treatment -0.177 -0.35528 -0.309 0.043 -0.18337 -0.1568 -0.06 -0.27081 -0.2388 -0.4068 -0.9667 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N01 mock treatment 0.314 0.13572 0.118 0.815 0.58863 0.5034 0.711 0.50019 0.441 0.6134 0.9026 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N02 mock treatment 0.547 0.36872 0.3207 1.298 1.0716 0.8023 1.286 1.0752 0.8341 1.1299 0.9409 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N03 compound treatment 1.222 1.0437 0.8206 1.196 0.96963 0.7582 1.168 0.95719 0.7811 1.3625 0.9995 3173879 BSPBio_001861 CC(=CCc1c2OC(C)(C)C=Cc2c(OC(=O)C)c3c(=O)c(OC(=O)C)c(oc13)c4ccccc4)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N04 compound treatment 0.885 0.70672 0.6146 0.872 0.64563 0.5522 1.0 0.78919 0.6958 1.0754 0.9955 1092 BSPBio_001862 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N05 compound treatment 0.554 0.37572 0.3268 0.467 0.24063 0.2058 0.045 -0.16581 -0.1462 0.2231 0.5402 2060495 BSPBio_001863 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3c4c(O)c(O)c(O)cc4[C@H]5Oc6cc(O)cc(O)c6C[C@H]5OC(=O)c7cc(O)c(O)c(O)c7 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N06 compound treatment 0.256 0.077718 0.0676 0.898 0.67163 0.5744 1.322 1.1112 0.8492 0.861 0.8379 807 BSPBio_001864 CCCc1ncc(C[n+]2ccccc2C)c(N)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N07 compound treatment 3.063 2.8847 1.2771 4.371 4.1446 1.3844 3.38 3.1692 1.3245 2.3014 0.9995 2060167 BSPBio_001865 COC(=O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N08 compound treatment 0.756 0.57772 0.5024 0.283 0.05663 0.0484 0.562 0.35119 0.3096 0.4968 0.839 746 BSPBio_001866 C(N(Cc1ccccc1)c2ccccc2)C3=NCCN3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N09 compound treatment 0.6 0.42172 0.3668 1.007 0.78063 0.6654 0.238 0.027193 0.024 0.6098 0.8022 3173852 BSPBio_001867 COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)C3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc2O)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N10 compound treatment 0.14 -0.038282 -0.0333 -0.492 -0.71837 -0.6144 -0.065 -0.27581 -0.2432 -0.5143 -0.7774 696 BSPBio_001868 Oc1cccc2Cc3cccc(O)c3C(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N11 compound treatment 0.815 0.63672 0.5538 0.896 0.66963 0.5727 0.722 0.51119 0.4507 0.9106 0.9948 1017609 BSPBio_001869 CC(=CCc1c(O)c2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N12 compound treatment 0.308 0.12972 0.1128 0.421 0.19463 0.1665 0.133 -0.077807 -0.0686 0.1216 0.5725 1108 BSPBio_001870 Cc1cc(=O)n(c2ccccc2)n1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N13 compound treatment 0.363 0.18472 0.1607 0.75 0.52363 0.4478 0.556 0.34519 0.3044 0.527 0.9331 2069293 BSPBio_001871 CCc1ccc2c(O)c3C(=O)c4c(O)ccc(O)c4C(=O)c3cc2c1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N14 compound treatment 1.297 1.1187 0.8521 1.629 1.4026 0.9236 1.383 1.1722 0.8739 1.5298 0.9994 1011303 BSPBio_001872 CN1CCc2cccc-3c2C1Cc4ccc(O)c(O)c43 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N15 compound treatment 2.014 1.8357 1.0793 2.69 2.4636 1.1752 2.727 2.5162 1.2258 2.0094 0.9986 2069330 BSPBio_001873 COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N16 compound treatment 0.674 0.49572 0.4311 0.663 0.43663 0.3734 1.591 1.3802 0.9501 1.013 0.9142 1000124 BSPBio_001874 CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N17 compound treatment 0.352 0.17372 0.1511 0.826 0.59963 0.5128 0.283 0.072193 0.0637 0.4201 0.7802 3055218 BSPBio_001875 OCC(O)[C@H]1OC(=O)C(=C1O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N18 compound treatment 0.475 0.29672 0.2581 2.0 1.7736 1.03 1.767 1.5562 1.0062 1.3246 0.9055 1198 BSPBio_001876 Cn1cnc([N+](=O)[O-])c1Sc2[nH]cnc3ncnc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N19 compound treatment 0.945 0.76672 0.6668 0.461 0.23463 0.2007 0.65 0.43919 0.3872 0.7244 0.9092 3177523 BSPBio_001877 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)ccc(O)c5C(=O)c4cc3[C@H]1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N20 compound treatment 0.883 0.70472 0.6129 0.333 0.10663 0.0912 -0.139 -0.34981 -0.3084 0.2284 0.33 1368 BSPBio_001878 CCC(C)C(N)C1=NC(CS1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NCCCCC2NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(Cc3c[nH]cn3)NC(=O)C(Cc4ccccc4)NC(=O)C(NC(=O)C(CCCN)NC2=O)C(C)CC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N21 compound treatment 1.304 1.1257 0.855 1.211 0.98463 0.7649 0.702 0.49119 0.4331 1.1853 0.9666 2069308 BSPBio_001879 CC(=CCc1c(O)cc2occ(c3ccc4OCOc4c3)c(=O)c2c1O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N22 compound treatment 0.185 0.0067175 0.0058 -0.053 -0.27937 -0.2389 0.064 -0.14681 -0.1294 -0.2093 -0.7701 678 BSPBio_001880 NCC(CC(=O)O)c1ccc(Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N23 mock treatment 0.681 0.50272 0.4372 0.562 0.33563 0.287 0.364 0.15319 0.1351 0.4961 0.9185 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 N24 mock treatment 0.418 0.23972 0.2085 0.817 0.59063 0.5051 0.635 0.42419 0.374 0.6279 0.9483 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O01 mock treatment -0.35 -0.52828 -0.4595 0.075 -0.15137 -0.1295 -0.765 -0.97581 -0.8604 -0.8367 -0.8504 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O02 mock treatment 0.856 0.67772 0.5894 0.804 0.57763 0.494 0.36 0.14919 0.1315 0.7015 0.899 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O03 compound treatment 1.071 0.89272 0.7509 0.714 0.48763 0.417 -0.201 -0.41181 -0.3631 0.4647 0.4983 3054097 BSPBio_001881 C[C@H]1[C@H]2[C@H](CC3C4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@@]61CC[C@@H](C)CO6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O04 compound treatment 0.585 0.40672 0.3537 0.381 0.15463 0.1322 0.284 0.073193 0.0645 0.3178 0.8296 2069265 BSPBio_001882 C[C@@]12CCC3C(CC[C@H]4CC(=O)CC[C@@]43C)C2CCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O05 compound treatment 0.543 0.36472 0.3172 0.07 -0.15637 -0.1337 0.163 -0.047807 -0.0422 0.0816 0.2353 BSPBio_001883 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O06 compound treatment 0.411 0.23272 0.2024 0.233 0.00663 0.0057 -0.031 -0.24181 -0.2132 -0.003 -0.0101 3058740 BSPBio_001884 CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3C4CCC(=O)[C@@]4(C)CCC32)C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O07 compound treatment -0.14 -0.31828 -0.2768 -0.393 -0.61937 -0.5297 -0.232 -0.44281 -0.3904 -0.691 -0.968 1355 BSPBio_001885 CC(C)(O)[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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O08 compound treatment 0.425 0.24672 0.2146 0.397 0.17063 0.1459 0.129 -0.081807 -0.0721 0.1665 0.6182 2060178 BSPBio_001886 CC12C[C@@H](O)C3C(CCC4CC(O)CCC43C)C2(O)CCC1C5=CC(=O)OC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O09 compound treatment 0.263 0.084718 0.0737 0.628 0.40163 0.3435 0.5 0.28919 0.255 0.3881 0.894 2060207 BSPBio_001887 CC1(C)[C@H](O)C[C@H](O)[C@@]2(C)C1CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O10 compound treatment 0.595 0.41672 0.3624 0.764 0.53763 0.4598 0.773 0.56219 0.4957 0.7609 0.9919 1010376 BSPBio_001888 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O11 compound treatment -0.175 -0.35328 -0.3073 -0.232 -0.45837 -0.392 0.016 -0.19481 -0.1718 -0.5029 -0.9545 724 BSPBio_001889 CCn1cc(C(=O)O)c(=O)c2ccc(C)nc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O12 compound treatment -0.318 -0.49628 -0.4316 -0.616 -0.84237 -0.7204 -0.488 -0.69881 -0.6161 -1.0208 -0.9801 2060216 BSPBio_001890 COc1cc2OC[C@H]3Oc4c(ccc5oc(cc45)C(C)C)C(=O)[C@H]3c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O13 compound treatment -0.763 -0.94128 -0.8186 -0.325 -0.55137 -0.4715 -0.929 -1.1398 -1.0049 -1.3251 -0.9607 2060208 BSPBio_001891 COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4CC(O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O14 compound treatment 0.849 0.67072 0.5833 1.341 1.1146 0.8199 1.308 1.0972 0.8434 1.2971 0.9879 1288 BSPBio_001892 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3[C@H]1C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O15 compound treatment 0.492 0.31372 0.2728 1.734 1.5076 0.9564 0.653 0.44219 0.3899 0.9348 0.8751 3054136 BSPBio_001893 CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O16 compound treatment 0.038 -0.14028 -0.122 0.084 -0.14237 -0.1218 0.277 0.066193 0.0584 -0.107 -0.5882 3173106 BSPBio_001894 COC(=O)c1c(C)c2Oc3c(Cl)c(O)c(Cl)c(C)c3C(=O)Oc2c(C)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O17 compound treatment 0.545 0.36672 0.3189 0.992 0.76563 0.6548 1.11 0.89919 0.7531 0.997 0.9516 3650169 BSPBio_001895 CC1(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6)[C@@]2(C)[C@H]7O[C@H]7C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O18 compound treatment -0.191 -0.36928 -0.3212 0.658 0.43163 0.3691 0.119 -0.091807 -0.0809 -0.019 -0.0384 1527 BSPBio_001896 COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O19 compound treatment -0.373 -0.55128 -0.4795 -0.533 -0.75937 -0.6494 -0.207 -0.41781 -0.3684 -0.8644 -0.9742 2069251 BSPBio_001897 CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)C[C@H](O)[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]54[C@]13C)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O20 compound treatment -0.007 -0.18528 -0.1611 0.773 0.54663 0.4675 0.967 0.75619 0.6667 0.5618 0.6768 2060234 BSPBio_001898 COC(=O)c1c(C)c2Oc3c(Cl)c(O)c(Cl)c(C)c3C(=O)Oc2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O21 compound treatment 0.927 0.74872 0.6512 0.069 -0.15737 -0.1346 0.285 0.074193 0.0654 0.336 0.5029 2060291 BSPBio_001899 CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)CC[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C5OC54[C@]13C)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O22 compound treatment -1.521 -1.6993 -1.4779 -1.912 -2.1384 -1.8288 -1.657 -1.8678 -1.6468 -2.8599 -0.9963 1051460 BSPBio_001900 COc1cc(C(=O)O)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O23 mock treatment -0.213 -0.39128 -0.3403 -0.563 -0.78937 -0.6751 -0.201 -0.41181 -0.3631 -0.7959 -0.9489 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 O24 mock treatment 0.029 -0.14928 -0.1298 -0.094 -0.32037 -0.274 -0.017 -0.22781 -0.2009 -0.3491 -0.9599 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P01 mock treatment 0.606 0.42772 0.372 0.857 0.63063 0.5393 1.071 0.86019 0.7335 0.9496 0.9656 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P02 mock treatment 0.796 0.61772 0.5372 0.783 0.55663 0.476 -0.076 -0.28681 -0.2529 0.439 0.5769 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P03 compound treatment 0.973 0.79472 0.6912 0.689 0.46263 0.3957 0.869 0.65819 0.5803 0.9625 0.9768 2060335 BSPBio_001901 Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P04 compound treatment 0.254 0.075718 0.0659 0.245 0.01863 0.0159 0.08 -0.13081 -0.1153 -0.0194 -0.1448 834 BSPBio_001902 CC(C[N+](C)(C)C)OC(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P05 compound treatment 0.66 0.48172 0.419 0.636 0.40963 0.3503 1.098 0.88719 0.7471 0.8755 0.946 3173998 BSPBio_001903 CC(=O)O[C@@H]1C2CC[C@@H]3C1(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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P06 compound treatment 1.642 1.4637 0.9756 3.424 3.1976 1.284 2.718 2.5072 1.2242 2.0114 0.9935 1095 BSPBio_001904 NC(CO)C(=O)NNCc1ccc(O)c(O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P07 compound treatment 9.0 8.8217 1.6602 -0.046 -0.27237 -0.2329 -0.476 -0.68681 -0.6055 0.4744 0.2662 2114344 BSPBio_001905 CC1=C(O)C(=O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P08 compound treatment -0.028 -0.20628 -0.1794 0.825 0.59863 0.512 0.422 0.21119 0.1862 0.2995 0.5222 1373 BSPBio_001906 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P09 compound treatment 0.376 0.19772 0.172 -0.708 -0.93437 -0.7991 -0.583 -0.79381 -0.6999 -0.7662 -0.712 3054028 BSPBio_001907 CC(CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)C4(C)CC[C@H](O)C(C)(C)C4CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P10 compound treatment 0.264 0.085718 0.0745 0.223 -0.00337 -0.0029 0.421 0.21019 0.1853 0.1484 0.7427 1513 BSPBio_001908 CCOC(=O)c1ccc(N)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P11 compound treatment -0.754 -0.93228 -0.8108 -1.071 -1.2974 -1.1095 -1.054 -1.2648 -1.1152 -1.7526 -0.9903 2069246 BSPBio_001909 Cc1cc(O)c(C=O)c2Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P12 compound treatment 0.542 0.36372 0.3163 -0.599 -0.82537 -0.7059 0.471 0.26019 0.2294 -0.0925 -0.1146 1114 BSPBio_001910 NS(=O)(=O)c1cc2c(N=C(CSCc3ccccc3)NS2(=O)=O)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P13 compound treatment -0.037 -0.21528 -0.1872 0.428 0.20163 0.1724 0.469 0.25819 0.2276 0.1229 0.3599 2060194 BSPBio_001911 COc1cc(O)c(C(=O)O)c(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P14 compound treatment 0.22 0.041718 0.0363 0.239 0.01263 0.0108 -0.134 -0.34481 -0.304 -0.1483 -0.4842 1141 BSPBio_001912 CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P15 compound treatment 0.058 -0.12028 -0.1046 -0.364 -0.59037 -0.5049 0.089 -0.12181 -0.1074 -0.4139 -0.7859 2060411 BSPBio_001913 O[C@H]1Cc2ccc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P16 compound treatment -0.14 -0.31828 -0.2768 -0.469 -0.69537 -0.5947 -0.211 -0.42181 -0.3719 -0.7179 -0.952 3177311 BSPBio_001914 C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P17 compound treatment -0.593 -0.77128 -0.6708 -0.625 -0.85137 -0.7281 -0.28 -0.49081 -0.4327 -1.0575 -0.9788 3198309 BSPBio_001915 CC(=O)OCC(O)CC(O)CCCCCCCCCCCC=C.CC(=O)OCC(O)CC(O)CCCCCCCCCCCC#C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P18 compound treatment 0.943 0.76472 0.6651 1.948 1.7216 1.0166 1.014 0.80319 0.7034 1.377 0.981 982 BSPBio_001916 CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P19 compound treatment 0.933 0.75472 0.6564 -0.288 -0.51437 -0.4399 -0.074 -0.28481 -0.2511 -0.02 -0.0241 2060203 BSPBio_001917 CCOC(=O)c1c(C)cc(O)c(C)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P20 compound treatment -1.187 -1.3653 -1.1874 -1.338 -1.5644 -1.3379 -1.02 -1.2308 -1.0852 -2.0845 -0.9963 1247 BSPBio_001918 Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P21 compound treatment -0.219 -0.39728 -0.3455 -0.667 -0.89337 -0.764 -0.433 -0.64381 -0.5676 -0.9683 -0.9563 1253 BSPBio_001919 C[C@H]1OC=C2C(=C(C(=O)O)C(=O)C(=C2[C@@H]1C)C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P22 compound treatment -0.932 -1.1103 -0.9656 -0.383 -0.60937 -0.5211 -0.105 -0.31581 -0.2784 -1.0191 -0.9003 1437 BSPBio_001920 CS(=O)(=O)OCCCCOS(=O)(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P23 mock treatment 0.059 -0.11928 -0.1037 0.168 -0.05837 -0.0499 -0.179 -0.38981 -0.3437 -0.2871 -0.7922 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2458 P24 mock treatment 0.463 0.28472 0.2476 -0.634 -0.86037 -0.7358 0.59 0.37919 0.3343 -0.0888 -0.1051 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A01 mock treatment 1.0 0.82172 0.7147 2.385 2.1586 1.1177 0.776 0.56519 0.4983 1.3456 0.9495 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A02 mock treatment -0.167 -0.34528 -0.3003 0.239 0.01263 0.0108 0.62 0.40919 0.3608 0.0412 0.0877 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A03 compound treatment 0.342 0.16372 0.1424 0.529 0.30263 0.2588 0.386 0.17519 0.1545 0.3208 0.9624 3177524 BSPBio_002241 CC(C)[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A04 compound treatment 1.583 1.4047 0.9566 2.155 1.9286 1.0676 3.33 3.1192 1.3179 1.9296 0.9909 1578 BSPBio_002242 CC1=NCCc2c1[nH]c3cc(O)ccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A05 compound treatment 1.775 1.5967 1.0156 0.291 0.06463 0.0553 2.487 2.2762 1.1812 1.3002 0.8341 353 BSPBio_002243 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A06 compound treatment 0.092 -0.086282 -0.075 0.538 0.31163 0.2665 0.455 0.24419 0.2153 0.2349 0.6696 1000143 BSPBio_002244 NC(Cn1ccc(=O)c(O)c1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A07 compound treatment 1.915 1.7367 1.0541 1.751 1.5246 0.9615 2.128 1.9172 1.1031 1.8006 0.9984 1201 BSPBio_002245 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A08 compound treatment -0.695 -0.87328 -0.7595 -0.651 -0.87737 -0.7503 -0.381 -0.59181 -0.5218 -1.173 -0.9871 1587 BSPBio_002246 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](CO)[C@@H](O)C[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A09 compound treatment -0.393 -0.57128 -0.4969 0.336 0.10963 0.0938 0.024 -0.18681 -0.1647 -0.3278 -0.6165 1101055 BSPBio_002247 CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A10 compound treatment 0.762 0.58372 0.5077 1.604 1.3776 0.9155 0.838 0.62719 0.553 1.1409 0.9637 2308 BSPBio_002248 Cc1ccc(cc1NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C(=O)Nc5ccc(c6cc(cc(c56)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)c2)C(=O)Nc7ccc(c8cc(cc(c78)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A11 compound treatment -0.151 -0.32928 -0.2864 0.578 0.35163 0.3007 -0.197 -0.40781 -0.3596 -0.1993 -0.3628 3044756 BSPBio_002249 CC(CN(C)C)CN1c2ccccc2Sc3ccccc13.OC(C(O)C(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A12 compound treatment 2.183 2.0047 1.1191 2.61 2.3836 1.161 2.06 1.8492 1.0865 1.9437 0.9996 2060486 BSPBio_002250 CC(=O)Oc1ccccc1C(=O)Oc2ccccc2C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A13 compound treatment 1.635 1.4567 0.9734 1.043 0.81663 0.6843 2.229 2.0182 1.1267 1.6075 0.981 1297 BSPBio_002251 COc1cc(CC=C)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A14 compound treatment -0.159 -0.33728 -0.2933 -0.463 -0.68937 -0.5896 -0.535 -0.74581 -0.6576 -0.8894 -0.9557 1897 BSPBio_002252 NNCc1cccc(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A15 compound treatment 0.654 0.47572 0.4137 0.632 0.40563 0.3469 0.772 0.56119 0.4948 0.7248 0.9897 2060079 BSPBio_002253 CC(=CCCC1(C)Oc2c(CC=C(C)C)c3OC4(C5CC6C=C4C(=O)c3c(O)c2C=C1)C(C/C=C(/C)\C(=O)O)(OC5(C)C)C6O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A16 compound treatment 0.322 0.14372 0.125 0.297 0.07063 0.0604 0.467 0.25619 0.2259 0.2375 0.8956 1425 BSPBio_002254 CC(N)COc1c(C)cccc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A17 compound treatment 0.487 0.30872 0.2685 0.789 0.56263 0.4812 0.903 0.69219 0.6103 0.7852 0.9549 938 BSPBio_002255 Cc1ccc(cc1)/C(=C\CN2CCCC2)/c3ccccn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A18 compound treatment 0.183 0.0047175 0.0041 0.115 -0.11137 -0.0952 -0.19 -0.40081 -0.3534 -0.2566 -0.7012 864 BSPBio_002256 Oc1noc2CNCCc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A19 compound treatment 0.745 0.56672 0.4929 0.584 0.35763 0.3059 0.545 0.33419 0.2947 0.6313 0.9703 2407 BSPBio_002257 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ncc(C)s3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A20 compound treatment 0.51 0.33172 0.2885 0.789 0.56263 0.4812 1.011 0.80019 0.7018 0.8496 0.9455 1445 BSPBio_002258 C/C=C(/C)\C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]2(C[C@@]5(O)[C@@H]6CN7C[C@@H](C)CC[C@H]7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]45O)O[C@@]31O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A21 compound treatment -0.75 -0.92828 -0.8073 -0.585 -0.81137 -0.6939 -0.69 -0.90081 -0.7942 -1.3253 -0.9978 926 BSPBio_002259 Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A22 compound treatment 2.783 2.6047 1.2341 1.856 1.6296 0.9917 1.518 1.3072 0.9247 1.8189 0.9921 870 BSPBio_002260 OC(=O)/C(=C/c1ccc(O)cc1)/C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A23 mock treatment -0.395 -0.57328 -0.4986 -0.15 -0.37637 -0.3219 -0.319 -0.52981 -0.4671 -0.7434 -0.9843 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 A24 mock treatment -0.437 -0.61528 -0.5351 -0.239 -0.46537 -0.398 -0.479 -0.68981 -0.6082 -0.8899 -0.9859 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B01 mock treatment 1.15 0.97172 0.7885 1.464 1.2376 0.8669 0.91 0.69919 0.6165 1.3117 0.9906 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B02 mock treatment 0.222 0.043718 0.038 -0.306 -0.53237 -0.4553 -0.06 -0.27081 -0.2388 -0.3788 -0.7347 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B03 compound treatment 0.654 0.47572 0.4137 -0.078 -0.30437 -0.2603 -0.685 -0.89581 -0.7898 -0.3674 -0.3956 3059434 BSPBio_002261 C[C@]12CC[C@@H]3[C@H](CC3(C)C)C(=O)CC[C@H]2O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B04 compound treatment 0.965 0.78672 0.6842 0.171 -0.05537 -0.0474 0.463 0.25219 0.2224 0.4961 0.688 3650172 BSPBio_002262 N[C@@H](CC(=O)N1CCn2c(nnc2C1)C(F)(F)F)Cc3cc(F)c(F)cc3F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B05 compound treatment 0.699 0.52072 0.4529 0.265 0.03863 0.033 1.333 1.1222 0.8538 0.7735 0.7999 2476 BSPBio_002263 CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B06 compound treatment 1.669 1.4907 0.984 3.27 3.0436 1.264 0.13 -0.080807 -0.0712 1.2567 0.7838 2141061 BSPBio_002264 Cc1cc2nc3c(=O)[nH]c(=O)nc3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B07 compound treatment 0.005 -0.17328 -0.1507 -0.138 -0.36437 -0.3116 0.0 -0.21081 -0.1859 -0.3742 -0.9525 2477 BSPBio_002265 CCOP(=S)(OCC)SCSP(=S)(OCC)OCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B08 compound treatment 0.202 0.023718 0.0206 0.324 0.09763 0.0835 0.367 0.15619 0.1377 0.1396 0.8599 39 BSPBio_002266 Nc1c(S(=O)C(F)(F)F)c(C#N)nn1c2c(Cl)cc(cc2Cl)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B09 compound treatment 0.416 0.23772 0.2067 1.026 0.79963 0.6754 1.444 1.2332 0.8975 1.0275 0.8996 2478 BSPBio_002267 COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B10 compound treatment 5.286 5.1077 1.4943 4.067 3.8406 1.3559 5.669 5.4582 1.5304 2.5292 0.9987 3078460 BSPBio_002268 CO/N=C(\C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)/C=C\c3scnc3C)/c4csc(N)n4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B11 compound treatment 0.095 -0.083282 -0.0724 0.434 0.20763 0.1776 1.597 1.3862 0.9521 0.6104 0.6285 2479 BSPBio_002269 CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B12 compound treatment 1.033 0.85472 0.7318 1.361 1.1346 0.8278 2.294 2.0832 1.1411 1.5593 0.9817 1788 BSPBio_002270 NC(=O)CS(=O)C(c1ccccc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B13 compound treatment 6.457 6.2787 1.5618 8.2 7.9736 1.5974 7.373 7.1622 1.6178 2.758 0.9999 2480 BSPBio_002271 COP(=S)(OC)SCn1nnc2ccccc2c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B14 compound treatment 2.462 2.2837 1.177 4.418 4.1916 1.3886 3.106 2.8952 1.2865 2.224 0.9977 3650174 BSPBio_002272 C/C=C\C1=C(N2C(SC1)C(NC(=O)C(N)c3ccc(O)cc3)C2=O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B15 compound treatment 0.792 0.61372 0.5338 1.315 1.0886 0.8093 0.775 0.56419 0.4974 1.0626 0.9752 2481 BSPBio_002273 CCOP(=S)(OCC)SCCSCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B16 compound treatment 4.28 4.1017 1.4161 3.669 3.4426 1.3135 5.245 5.0342 1.5024 2.4433 0.9985 3650175 BSPBio_002274 CO/N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nc(=O)c(O)nn3C)\c4csc(N)n4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B17 compound treatment 0.155 -0.023282 -0.0202 -0.052 -0.27837 -0.2381 0.079 -0.13181 -0.1162 -0.2162 -0.8139 2482 BSPBio_002275 CCOC(=O)/C=C(\C)/OP(=O)(OC)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B18 compound treatment 3.138 2.9597 1.2878 3.814 3.5876 1.3296 3.188 2.9772 1.2983 2.2608 0.9999 3060866 BSPBio_002276 COc1ccccc1OCC(O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B19 compound treatment 5.87 5.6917 1.5305 6.532 6.3056 1.5278 4.87 4.6592 1.4747 2.6171 0.9999 2483 BSPBio_002277 COP(=O)(OC)OC(Br)C(Cl)(Cl)Br 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B20 compound treatment 0.846 0.66772 0.5807 0.286 0.05963 0.051 0.753 0.54219 0.478 0.6407 0.8499 1625 BSPBio_002278 CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c3ccc(C)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B21 compound treatment -0.055 -0.23328 -0.2029 1.198 0.97163 0.7591 -0.033 -0.24381 -0.215 0.197 0.2419 2484 BSPBio_002279 COP(=O)(OC)OC=C(Cl)Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B22 compound treatment 3.956 3.7777 1.3851 3.471 3.2446 1.2899 3.407 3.1962 1.328 2.3111 0.9996 3650176 BSPBio_002280 CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)CC2C3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B23 mock treatment 0.471 0.29272 0.2546 0.199 -0.02737 -0.0234 0.432 0.22119 0.195 0.2461 0.7652 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 B24 mock treatment -0.215 -0.39328 -0.342 -0.338 -0.56437 -0.4827 -0.449 -0.65981 -0.5817 -0.812 -0.9787 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C01 mock treatment 0.833 0.65472 0.5694 0.961 0.73463 0.6283 0.923 0.71219 0.6279 1.054 0.999 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C02 mock treatment 1.291 1.1127 0.8497 1.805 1.5786 0.9773 2.316 2.1052 1.1459 1.7164 0.9926 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C03 compound treatment 0.346 0.16772 0.1459 1.098 0.87163 0.712 0.063 -0.14781 -0.1303 0.4201 0.5689 2069333 BSPBio_002281 CC[C@H](/C=C/C(C)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C04 compound treatment -0.98 -1.1583 -1.0074 -0.343 -0.56937 -0.4869 -0.738 -0.94881 -0.8365 -1.3457 -0.9633 1000141 BSPBio_002282 OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C05 compound treatment 0.497 0.31872 0.2772 1.35 1.1236 0.8235 2.278 2.0672 1.1376 1.2923 0.9028 1002856 BSPBio_002283 CCC(C(=O)N)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C06 compound treatment 1.366 1.1877 0.8795 2.927 2.7006 1.2143 1.72 1.5092 0.9919 1.7815 0.991 3173759 BSPBio_002284 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)C(OC4O[C@@H]5COC(C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C07 compound treatment 1.412 1.2337 0.8969 0.973 0.74663 0.6385 0.794 0.58319 0.5142 1.1833 0.9738 882 BSPBio_002285 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)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C08 compound treatment 2.672 2.4937 1.2154 2.597 2.3706 1.1586 2.489 2.2782 1.1816 2.0528 0.9998 919 BSPBio_002286 COc1cc(ccc1c2nc3cccnc3[nH]2)S(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C09 compound treatment 0.752 0.57372 0.499 1.985 1.7586 1.0262 1.088 0.87719 0.7421 1.309 0.9617 715 BSPBio_002287 COc1c2ccoc2c(OC)c3oc(C)cc(=O)c13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C10 compound treatment 0.515 0.33672 0.2928 0.856 0.62963 0.5385 0.619 0.40819 0.3599 0.6877 0.9676 2060380 BSPBio_002288 CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C11 compound treatment 0.168 -0.010282 -0.0089 0.956 0.72963 0.624 0.032 -0.17881 -0.1577 0.2641 0.4103 1075 BSPBio_002289 CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C12 compound treatment 1.374 1.1957 0.8825 0.374 0.14763 0.1263 0.235 0.024193 0.0213 0.5947 0.6669 35 BSPBio_002290 CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C13 compound treatment 3.106 2.9277 1.2833 3.267 3.0406 1.2636 3.02 2.8092 1.2736 2.2058 1.0 2101 BSPBio_002291 Oc1ccc(O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C14 compound treatment 1.553 1.3747 0.9467 1.776 1.5496 0.9689 1.246 1.0352 0.8167 1.5775 0.9973 3856 BSPBio_002292 CNC1(C)C2CCC(C2)C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C15 compound treatment 1.1 0.92172 0.765 0.561 0.33463 0.2862 2.663 2.4522 1.2144 1.308 0.8938 1195 BSPBio_002293 C[C@@]12CCC3C(CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]2(O)CCC1C5=CC(=O)OC5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C16 compound treatment 3.906 3.7277 1.3799 0.485 0.25863 0.2212 1.043 0.83219 0.7189 1.3395 0.8523 3264 BSPBio_002294 Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)C(OC=O)c4ccccc4)C3=O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C17 compound treatment 0.265 0.086718 0.0754 0.292 0.06563 0.0561 0.181 -0.029807 -0.0263 0.0608 0.6226 1416 BSPBio_002295 Cn1c(=O)n(C)c2[nH]c(nc2c1=O)C3CCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C18 compound treatment -0.129 -0.30728 -0.2672 -0.645 -0.87137 -0.7452 -0.051 -0.26181 -0.2308 -0.7178 -0.8704 3250 BSPBio_002296 CCCCCCCCCCCCCCCCCCOCC(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C19 compound treatment 0.664 0.48572 0.4224 1.645 1.4186 0.9288 2.068 1.8572 1.0885 1.4085 0.9441 193 BSPBio_002297 COc1cc2CCN(C)[C@H]3Cc4ccc(OC)c(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1OC)c32)cc67)cc5)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C20 compound treatment 0.278 0.099718 0.0867 0.0 -0.22637 -0.1936 0.591 0.38019 0.3352 0.1318 0.3323 1528 BSPBio_002298 NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C21 compound treatment 0.273 0.094718 0.0824 0.5 0.27363 0.234 0.485 0.27419 0.2418 0.3222 0.9303 2070 BSPBio_002299 COc1ccc(cc1)c2coc3cc(O)ccc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C22 compound treatment -0.097 -0.27528 -0.2394 1.276 1.0496 0.7931 1.168 0.95719 0.7811 0.7707 0.6768 1389 BSPBio_002300 CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4cccnc24)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C23 mock treatment 0.279 0.10072 0.0876 0.114 -0.11237 -0.0961 0.0 -0.21081 -0.1859 -0.1122 -0.4947 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 C24 mock treatment 0.351 0.17272 0.1502 0.513 0.28663 0.2451 0.122 -0.088807 -0.0783 0.183 0.6143 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D01 mock treatment 1.153 0.97472 0.7899 0.551 0.32463 0.2776 -0.077 -0.28781 -0.2538 0.4698 0.537 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D02 mock treatment 0.852 0.67372 0.5859 0.222 -0.00437 -0.0037 0.446 0.23519 0.2074 0.4559 0.7334 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D03 compound treatment 5.01 4.8317 1.4752 1.287 1.0606 0.7978 2.053 1.8422 1.0847 1.9385 0.9706 2485 BSPBio_002301 CCS(=O)CCSP(=O)(OC)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D04 compound treatment 0.452 0.27372 0.2381 0.328 0.10163 0.0869 1.359 1.1482 0.8644 0.6867 0.7623 3487465 BSPBio_002302 OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D05 compound treatment 6.5 6.3217 1.5639 4.275 4.0486 1.3757 2.13 1.9192 1.1036 2.3344 0.9903 2486 BSPBio_002303 CNC(=O)CSP(=S)(OC)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D06 compound treatment 1.456 1.2777 0.913 5.64 5.4136 1.4785 7.033 6.8222 1.6029 2.3062 0.9755 1724 BSPBio_002304 CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D07 compound treatment 4.554 4.3757 1.4399 7.118 6.8916 1.555 4.701 4.4902 1.4612 2.5727 0.9994 2487 BSPBio_002305 CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D08 compound treatment 1.386 1.2077 0.8871 1.846 1.6196 0.9889 1.368 1.1572 0.868 1.5843 0.9983 3198425 BSPBio_002306 CC1(C)O[C@@H]2CO[C@@]3(COS(=O)(=O)N)OC(C)(C)O[C@H]3[C@@H]2O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D09 compound treatment 0.146 -0.032282 -0.0281 0.408 0.18163 0.1553 0.337 0.12619 0.1113 0.1377 0.7131 2488 BSPBio_002307 CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D10 compound treatment 1.427 1.2487 0.9024 0.936 0.70963 0.6069 0.825 0.61419 0.5415 1.1841 0.9746 3198423 BSPBio_002308 CO/N=C/1\CN(CC1CN)c2nc3n(cc(C(=O)O)c(=O)c3cc2F)C4CC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D11 compound treatment 1.942 1.7637 1.0611 2.629 2.4026 1.1644 2.23 2.0192 1.1269 1.9355 0.9993 2489 BSPBio_002309 COP(=O)(N)SC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D12 compound treatment 3.115 2.9367 1.2846 1.353 1.1266 0.8247 0.136 -0.074807 -0.066 1.1797 0.7721 3198421 BSPBio_002310 CCC(C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)C12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D13 compound treatment 0.004 -0.17428 -0.1516 -0.012 -0.23837 -0.2039 -0.009 -0.21981 -0.1938 -0.3171 -0.9924 2490 BSPBio_002311 CCOP(=S)(OCC)SCSCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D14 compound treatment 1.153 0.97472 0.7899 1.454 1.2276 0.8633 1.134 0.92319 0.7649 1.3961 0.9987 3650177 BSPBio_002312 NCC1CCCCC1CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D15 compound treatment 1.833 1.6547 1.032 1.361 1.1346 0.8278 1.895 1.6842 1.0431 1.676 0.9948 2491 BSPBio_002313 COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D16 compound treatment 0.149 -0.029282 -0.0255 -0.714 -0.94037 -0.8042 -0.104 -0.31481 -0.2776 -0.6393 -0.7511 1714 BSPBio_002314 CN(C)C(=N)NC(=N)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D17 compound treatment -0.455 -0.63328 -0.5508 -0.233 -0.45937 -0.3929 -0.559 -0.76981 -0.6787 -0.9367 -0.9774 2492 BSPBio_002315 CC(C)Nc1nc(Cl)nc(NC(C)C)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D18 compound treatment 0.988 0.80972 0.7042 1.402 1.1756 0.8438 1.05 0.83919 0.7226 1.3109 0.9967 3650178 BSPBio_002316 CC(C)C[C@@H](CN)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D19 compound treatment 1.446 1.2677 0.9094 1.738 1.5116 0.9576 1.884 1.6732 1.04 1.6784 0.9985 2493 BSPBio_002317 CCC(=O)Nc1ccc(Cl)c(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D20 compound treatment -1.082 -1.2603 -1.0961 -1.376 -1.6024 -1.3704 -1.465 -1.6758 -1.4775 -2.2771 -0.9926 3650180 BSPBio_002318 CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D21 compound treatment -0.153 -0.33128 -0.2881 -0.512 -0.73837 -0.6315 -0.421 -0.63181 -0.5571 -0.8525 -0.9579 2494 BSPBio_002319 CCNc1nc(Cl)nc(NCC)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D22 compound treatment 1.32 1.1417 0.8614 2.153 1.9266 1.0672 1.595 1.3842 0.9514 1.6628 0.9962 1787 BSPBio_002320 COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D23 mock treatment -0.076 -0.25428 -0.2212 -0.443 -0.66937 -0.5725 -0.384 -0.59481 -0.5244 -0.761 -0.9427 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 D24 mock treatment 1.331 1.1527 0.8658 0.66 0.43363 0.3708 1.263 1.0522 0.8242 1.1898 0.9507 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E01 mock treatment 0.0 -0.17828 -0.1551 0.336 0.10963 0.0938 0.467 0.25619 0.2259 0.095 0.3281 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E02 mock treatment 0.484 0.30572 0.2659 -0.192 -0.41837 -0.3578 0.205 -0.005807 -0.0051 -0.056 -0.1257 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E03 compound treatment 0.723 0.54472 0.4737 0.568 0.34163 0.2922 0.587 0.37619 0.3317 0.6337 0.978 2069231 BSPBio_002321 CC(=CCc1cc(ccc1O)C(=O)C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E04 compound treatment 2.278 2.0997 1.1398 1.81 1.5836 0.9787 2.474 2.2632 1.1786 1.9037 0.9969 1048361 BSPBio_002322 c1ccc2c(c1)[nH]c3cnccc32 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E05 compound treatment 1.853 1.6747 1.0375 0.623 0.39663 0.3392 2.025 1.8142 1.0776 1.417 0.9238 3177521 BSPBio_002323 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)[C@@H](OC(=O)C)c4cc5OCOc5cc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E06 compound treatment 3.159 2.9807 1.2907 2.189 1.9626 1.0754 2.135 1.9242 1.1048 2.004 0.9966 599 BSPBio_002324 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E07 compound treatment 1.046 0.86772 0.7384 1.153 0.92663 0.7384 0.423 0.21219 0.1871 0.9606 0.9055 1147 BSPBio_002325 COc1c2ccoc2cc3oc(=O)ccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E08 compound treatment -0.007 -0.18528 -0.1611 -0.244 -0.47037 -0.4023 0.0 -0.21081 -0.1859 -0.4326 -0.9174 1111718 BSPBio_002326 NC1(CCC1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E09 compound treatment -0.187 -0.36528 -0.3177 -0.169 -0.39537 -0.3381 -0.419 -0.62981 -0.5553 -0.6992 -0.9663 827 BSPBio_002327 CCCCC1(COC(=O)CCC(=O)O)C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E10 compound treatment 0.88 0.70172 0.6103 1.14 0.91363 0.7323 0.744 0.53319 0.4701 1.0465 0.9846 3173628 BSPBio_002328 CN1C(C)(C)CCCC1(C)C.OC(C(O)C(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E11 compound treatment 0.433 0.25472 0.2215 0.709 0.48263 0.4128 0.38 0.16919 0.1492 0.4523 0.9201 1000111 BSPBio_002329 OC(=O)CCCCC1SCC2NC(=O)NC12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E12 compound treatment 2.944 2.7657 1.2595 3.314 3.0876 1.2699 3.0 2.7892 1.2706 2.1939 1.0 907114 BSPBio_002330 CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E13 compound treatment -0.625 -0.80328 -0.6986 -0.748 -0.97437 -0.8333 -0.394 -0.60481 -0.5332 -1.1923 -0.9845 792 BSPBio_002331 COc1ccc2nccc([C@@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E14 compound treatment 1.607 1.4287 0.9644 1.633 1.4066 0.9249 1.913 1.7022 1.048 1.6959 0.9986 1981222 BSPBio_002332 CCN1CCN(C(=O)NC(C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E15 compound treatment 1.506 1.3277 0.9307 1.006 0.77963 0.6648 1.08 0.86919 0.7381 1.3473 0.9898 1313 BSPBio_002333 Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E16 compound treatment 0.188 0.0097175 0.0085 0.126 -0.10037 -0.0858 0.419 0.20819 0.1836 0.0613 0.3022 1000048 BSPBio_002334 CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E17 compound treatment -0.181 -0.35928 -0.3125 -0.03 -0.25637 -0.2193 -0.16 -0.37081 -0.3269 -0.4957 -0.9864 2060468 BSPBio_002335 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E18 compound treatment 0.018 -0.16028 -0.1394 1.463 1.2366 0.8666 1.62 1.4092 0.9598 0.974 0.7489 1459 BSPBio_002336 OC1CCN(CCCN2c3ccccc3Sc4ccc(C#N)cc24)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E19 compound treatment 2.422 2.2437 1.1693 1.92 1.6936 1.0092 1.962 1.7512 1.0612 1.8704 0.9981 1000094 BSPBio_002337 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E20 compound treatment 1.417 1.2387 0.8988 2.231 2.0046 1.0849 2.176 1.9652 1.1145 1.7887 0.9958 1117 BSPBio_002338 Nc1nc(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E21 compound treatment 0.094 -0.084282 -0.0733 0.688 0.46163 0.3948 0.074 -0.13681 -0.1206 0.116 0.2766 1385 BSPBio_002339 C(/C=C/N1CCN(CC1)C(c2ccccc2)c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E22 compound treatment 1.067 0.88872 0.7489 1.359 1.1326 0.827 0.466 0.25519 0.225 1.0398 0.9135 1232 BSPBio_002340 OC1=C(O)C(=O)C(=C(O)C1=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E23 mock treatment -0.549 -0.72728 -0.6325 -0.179 -0.40537 -0.3467 -0.321 -0.53181 -0.4689 -0.8361 -0.9718 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 E24 mock treatment -0.155 -0.33328 -0.2899 0.01 -0.21637 -0.185 0.031 -0.17981 -0.1585 -0.3657 -0.9658 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F01 mock treatment -0.133 -0.31128 -0.2707 -0.117 -0.34337 -0.2937 0.363 0.15219 0.1342 -0.2484 -0.5895 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F02 mock treatment 2.5 2.3217 1.1843 2.929 2.7026 1.2147 1.83 1.6192 1.0247 1.9767 0.9973 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F03 compound treatment 0.683 0.50472 0.439 0.909 0.68263 0.5838 0.838 0.62719 0.553 0.9098 0.993 2495 BSPBio_002341 CCNc1nc(Cl)nc(NC(C)C)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F04 compound treatment 2.363 2.1847 1.1575 1.495 1.2686 0.8781 0.791 0.58019 0.5115 1.4706 0.9547 3650182 BSPBio_002342 CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(=O)C)[C@@H](N)C1.OC(C(O)C(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F05 compound treatment 1.726 1.5477 1.0013 0.91 0.68363 0.5847 -0.031 -0.24181 -0.2132 0.7925 0.6723 2496 BSPBio_002343 CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F06 compound treatment 3.764 3.5857 1.3649 4.932 4.7056 1.4304 4.507 4.2962 1.4448 2.448 0.9997 1000411 BSPBio_002344 CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F07 compound treatment 2.828 2.6497 1.2414 2.444 2.2176 1.1295 2.405 2.1942 1.1647 2.0413 0.9992 2497 BSPBio_002345 CNC(=O)N(C)c1nnc(s1)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F08 compound treatment 2.439 2.2607 1.1726 2.822 2.5956 1.1976 2.405 2.1942 1.1647 2.0408 0.9999 1000299 BSPBio_002346 CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F09 compound treatment 1.899 1.7207 1.0499 2.592 2.3656 1.1577 1.711 1.5002 0.9891 1.8456 0.9979 2498 BSPBio_002347 COc1c(Cl)ccc(Cl)c1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F10 compound treatment 2.88 2.7017 1.2496 2.533 2.3066 1.1467 3.195 2.9842 1.2993 2.1337 0.9987 2081802 BSPBio_002348 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccc(O)c(CN(C)C)c5cc4Cn3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F11 compound treatment 0.29 0.11172 0.0972 0.596 0.36963 0.3161 0.144 -0.066807 -0.0589 0.2046 0.6091 2499 BSPBio_002349 CCCCN(CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F12 compound treatment 1.066 0.88772 0.7484 4.042 3.8156 1.3534 3.729 3.5182 1.3672 2.0028 0.9703 2830 BSPBio_002350 Clc1ccc2n(C3CCN(CCCn4c(=O)[nH]c5ccccc45)CC3)c(=O)[nH]c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F13 compound treatment -0.419 -0.59728 -0.5195 0.377 0.15063 0.1288 0.012 -0.19881 -0.1753 -0.3267 -0.5802 2500 BSPBio_002351 COc1nc(NC(C)C)nc(NC(C)C)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F14 compound treatment 4.747 4.5687 1.4554 5.366 5.1396 1.461 5.279 5.0682 1.5048 2.5526 0.9999 1001531 BSPBio_002352 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F15 compound treatment 1.048 0.86972 0.7394 1.329 1.1026 0.815 1.649 1.4382 0.9693 1.4571 0.9936 2501 BSPBio_002353 CCc1cccc(C)c1N(C(C)COC)C(=O)CCl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F16 compound treatment 0.119 -0.059282 -0.0516 -0.445 -0.67137 -0.5742 -0.034 -0.24481 -0.2158 -0.4859 -0.7893 1079 BSPBio_002354 N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F17 compound treatment 0.456 0.27772 0.2415 0.59 0.36363 0.311 0.209 -0.001807 -0.0016 0.3181 0.8078 2502 BSPBio_002355 Clc1cccc(Cl)c1C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F18 compound treatment 0.839 0.66072 0.5746 1.236 1.0096 0.7759 1.295 1.0842 0.8379 1.2635 0.9883 1395 BSPBio_002356 CC(COc1ccccc1)N(CCCl)Cc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F19 compound treatment 1.069 0.89072 0.7499 0.843 0.61663 0.5274 0.565 0.35419 0.3123 0.9177 0.9476 2503 BSPBio_002357 CSc1nc(NC(C)C)nc(NC(C)C)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F20 compound treatment 0.892 0.71372 0.6207 0.86 0.63363 0.5419 1.373 1.1622 0.87 1.1735 0.9794 1000056 BSPBio_002358 COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F21 compound treatment -0.723 -0.90128 -0.7839 -0.556 -0.78237 -0.6691 -0.462 -0.67281 -0.5932 -1.1813 -0.9935 2504 BSPBio_002359 CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F22 compound treatment 3.43 3.2517 1.3262 4.49 4.2636 1.3949 3.663 3.4522 1.3595 2.3559 0.9998 3173239 BSPBio_002360 CC(N/C(=N/C#N)/Nc1ccncc1)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F23 mock treatment 0.218 0.039718 0.0345 0.624 0.39763 0.3401 0.526 0.31519 0.2779 0.3767 0.8552 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 F24 mock treatment -0.087 -0.26528 -0.2307 0.053 -0.17337 -0.1483 -0.129 -0.33981 -0.2996 -0.3918 -0.9646 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G01 mock treatment -0.089 -0.26728 -0.2325 1.88 1.6536 0.9983 1.767 1.5562 1.0062 1.0231 0.7123 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G02 mock treatment 0.658 0.47972 0.4172 1.07 0.84363 0.6981 1.556 1.3452 0.938 1.1855 0.9549 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G03 compound treatment -0.42 -0.59828 -0.5203 0.566 0.33963 0.2905 0.527 0.31619 0.2788 0.0282 0.0429 925 BSPBio_002361 C[C@@H]([C@H](O)c1ccccc1)N(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G04 compound treatment 1.637 1.4587 0.974 2.143 1.9166 1.0648 2.368 2.1572 1.157 1.8451 0.9975 3526 BSPBio_002362 Oc1ccc2ccc(=O)oc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G05 compound treatment 1.856 1.6777 1.0383 1.582 1.3556 0.9082 0.367 0.15619 0.1377 1.2033 0.868 856 BSPBio_002363 Cn1c(=O)n(C)c2nc[nH]c2c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G06 compound treatment 0.094 -0.084282 -0.0733 0.025 -0.20137 -0.1722 -0.025 -0.23581 -0.2079 -0.2618 -0.9358 1020463 BSPBio_002364 Oc1cc2ccc(=O)oc2cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G07 compound treatment 1.477 1.2987 0.9205 -0.4 -0.62637 -0.5357 0.589 0.37819 0.3334 0.4147 0.3716 1004713 BSPBio_002365 CNc1ccccc1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G08 compound treatment 1.036 0.85772 0.7333 1.418 1.1916 0.8498 1.321 1.1102 0.8488 1.4041 0.9977 2060478 BSPBio_002366 CNc1ccc(cc1)C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(CC(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2C)O3)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G09 compound treatment 1.406 1.2277 0.8947 3.409 3.1826 1.2821 2.832 2.6212 1.2437 1.9748 0.9885 2060101 BSPBio_002367 COc1ccc(cc1OC)[C@H]2Oc3c(I)c(OC)cc(OC)c3C[C@@H]2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G10 compound treatment -0.355 -0.53328 -0.4638 0.347 0.12063 0.1032 0.766 0.55519 0.4895 0.0744 0.1091 1011006 BSPBio_002368 O=C1C=CC(=O)c2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G11 compound treatment 1.504 1.3257 0.93 0.621 0.39463 0.3375 0.71 0.49919 0.4401 0.9859 0.9105 968 BSPBio_002369 CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G12 compound treatment -0.788 -0.96628 -0.8404 -0.172 -0.39837 -0.3407 -0.311 -0.52181 -0.4601 -0.9475 -0.9318 3173627 BSPBio_002370 CCCCCC(O)C1C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)/C(=C/C=C/C=C/C=C/C=C/C(O)C(C)OC1=O)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G13 compound treatment -0.272 -0.45028 -0.3916 0.542 0.31563 0.2699 2.637 2.4262 1.2097 0.6282 0.4833 1321 BSPBio_002371 Cc1cc(=O)[nH]c(=S)[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G14 compound treatment 0.543 0.36472 0.3172 0.12 -0.10637 -0.091 1.792 1.5812 1.0137 0.7158 0.6715 1273 BSPBio_002372 C[C@@]12CC(=O)C3C(CCC4=CC(=O)C=C[C@]34C)C2CC[C@]1(O)C(=O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G15 compound treatment -0.198 -0.37628 -0.3273 -0.232 -0.45837 -0.392 0.086 -0.12481 -0.11 -0.4788 -0.9166 3273 BSPBio_002373 NNCCc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G16 compound treatment 1.244 1.0657 0.8301 -0.333 -0.55937 -0.4784 0.681 0.47019 0.4146 0.4424 0.4238 1002775 BSPBio_002374 Cc1cccc(C(=O)O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G17 compound treatment 1.083 0.90472 0.7567 1.19 0.96363 0.7555 1.5 1.2892 0.9182 1.4032 0.9956 425 BSPBio_002375 Oc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G18 compound treatment 1.148 0.96972 0.7876 1.486 1.2596 0.8749 0.336 0.12519 0.1104 1.0236 0.8657 1465 BSPBio_002376 OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G19 compound treatment 0.75 0.57172 0.4972 -0.028 -0.25437 -0.2175 0.633 0.42219 0.3722 0.3764 0.5719 958 BSPBio_002377 NC(=O)NC(=O)Cc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G20 compound treatment 1.176 0.99772 0.8003 2.398 2.1716 1.1203 1.714 1.5032 0.99 1.6805 0.991 1269 BSPBio_002378 CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G21 compound treatment 1.411 1.2327 0.8965 1.386 1.1596 0.8376 1.588 1.3772 0.949 1.5491 0.9987 1600 BSPBio_002379 CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G22 compound treatment 0.856 0.67772 0.5894 2.796 2.5696 1.1933 1.817 1.6062 1.021 1.6187 0.965 884 BSPBio_002380 CN(C)CCC(c1ccccc1)c2ccccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G23 mock treatment -0.273 -0.45128 -0.3925 -0.238 -0.46437 -0.3971 -0.127 -0.33781 -0.2978 -0.6278 -0.9921 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 G24 mock treatment -0.185 -0.36328 -0.316 0.014 -0.21237 -0.1816 0.265 0.054193 0.0478 -0.2597 -0.7065 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H01 mock treatment 0.487 0.30872 0.2685 1.0 0.77363 0.6616 0.833 0.62219 0.5486 0.8537 0.9481 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H02 mock treatment 1.902 1.7237 1.0507 1.74 1.5136 0.9582 1.206 0.99519 0.7988 1.621 0.9939 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H03 compound treatment 0.656 0.47772 0.4155 1.522 1.2956 0.8876 0.668 0.45719 0.4031 0.9851 0.9296 2505 BSPBio_002381 CC(C)N1C(=O)c2ccccc2NS1(=O)=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H04 compound treatment 3.701 3.5227 1.358 -0.021 -0.24737 -0.2116 0.94 0.72919 0.6429 1.0331 0.6809 1072288 BSPBio_002382 CC(=C)C1CNC(C1CC(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H05 compound treatment -0.044 -0.22228 -0.1933 -0.071 -0.29737 -0.2543 -0.214 -0.42481 -0.3745 -0.4747 -0.9643 2506 BSPBio_002383 OC(=O)COc1ccc(Cl)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H06 compound treatment -0.454 -0.63228 -0.5499 1.187 0.96063 0.7541 0.803 0.59219 0.5221 0.4193 0.3921 907272 BSPBio_002384 Oc1cc2CCNCC(c3ccccc3)c2cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H07 compound treatment 0.215 0.036718 0.0319 -0.214 -0.44037 -0.3766 -0.202 -0.41281 -0.364 -0.4091 -0.7797 2507 BSPBio_002385 OC(=O)CCCOc1ccc(Cl)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H08 compound treatment -0.726 -0.90428 -0.7865 -1.279 -1.5054 -1.2874 -1.496 -1.7068 -1.5049 -2.0662 -0.9696 1402 BSPBio_002386 CC[N+](C)(C)c1cccc(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H09 compound treatment -0.788 -0.96628 -0.8404 -0.5 -0.72637 -0.6212 -0.357 -0.56781 -0.5006 -1.1329 -0.9777 2508 BSPBio_002387 OC(=O)COc1cc(Cl)c(Cl)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H10 compound treatment 1.411 1.2327 0.8965 1.444 1.2176 0.8596 1.534 1.3232 0.9303 1.551 0.9995 3650184 BSPBio_002388 CC(C)[C@@H]1NC(=O)C(C)OC(=O)[C@H](NC(=O)C(OC(=O)[C@@H](NC(=O)C(C)OC(=O)[C@H](NC(=O)C(OC(=O)[C@@H](NC(=O)C(C)OC(=O)[C@H](NC(=O)C(OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H11 compound treatment 0.218 0.039718 0.0345 0.518 0.29163 0.2494 0.297 0.086193 0.076 0.2078 0.7901 2509 BSPBio_002389 CCc1cccc(CC)c1N(COC)C(=O)CCl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H12 compound treatment 2.48 2.3017 1.1805 1.289 1.0626 0.7986 2.925 2.7142 1.2588 1.8694 0.9831 1104463 BSPBio_002390 Oc1c2ccoc2cc3oc(=O)ccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H13 compound treatment -0.508 -0.68628 -0.5969 -0.023 -0.24937 -0.2133 -0.192 -0.40281 -0.3551 -0.6728 -0.926 2510 BSPBio_002391 COC(=O)COc1ccc(Cl)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H14 compound treatment 2.19 2.0117 1.1207 2.148 1.9216 1.066 1.534 1.3232 0.9303 1.7996 0.997 3650185 BSPBio_002392 CCCc1nc(C)c2c(=O)[nH]c(nn12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC)CC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H15 compound treatment -0.38 -0.55828 -0.4855 -0.984 -1.2104 -1.0351 -0.679 -0.88981 -0.7845 -1.3309 -0.9598 2511 BSPBio_002393 COC(=O)CCCOc1ccc(Cl)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H16 compound treatment -0.182 -0.36028 -0.3133 -0.157 -0.38337 -0.3279 0.228 0.017193 0.0152 -0.3614 -0.7965 1041 BSPBio_002394 CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H17 compound treatment -0.092 -0.27028 -0.2351 -0.174 -0.40037 -0.3424 0.024 -0.18681 -0.1647 -0.4285 -0.959 2512 BSPBio_002395 COC(=O)COc1cc(Cl)c(Cl)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H18 compound treatment 0.263 0.084718 0.0737 0.245 0.01863 0.0159 -0.002 -0.21281 -0.1876 -0.0566 -0.2799 3650186 BSPBio_002396 OC(=O)c1ccc(cc1)/C/2=C/3\C=C/C(=N3)/C(=c\4/cc\c\5=C(\C\6=N\C(=C(/c7ccc2n7[Mn+]n45)\c8ccc(cc8)C(=O)O)\C=C6)/c9ccc(cc9)C(=O)O)/c%10ccc(cc%10)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H19 compound treatment -0.228 -0.40628 -0.3533 -0.593 -0.81937 -0.7007 -0.24 -0.45081 -0.3975 -0.8381 -0.9527 2513 BSPBio_002397 OC(=O)CNCP(=O)(O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H20 compound treatment 2.715 2.5367 1.2227 2.014 1.7876 1.0336 1.756 1.5452 1.0029 1.8817 0.996 1587004 BSPBio_002398 COc1ccc(cc1)C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H21 compound treatment -0.913 -1.0913 -0.9491 -0.191 -0.41737 -0.3569 -0.246 -0.45681 -0.4028 -0.9866 -0.9042 2514 BSPBio_002399 CCCCCCC(C)OC(=O)COc1ccc(Cl)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H22 compound treatment 1.744 1.5657 1.0066 1.717 1.4906 0.9513 1.596 1.3852 0.9517 1.6799 0.9996 3650188 BSPBio_002400 CC(=O)OC1OC(=O)c2c1c3Oc4c(C=O)c(OC(=O)C)cc(C)c4C(=O)Oc3c(C)c2OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H23 mock treatment 0.437 0.25872 0.225 0.147 -0.07937 -0.0679 0.265 0.054193 0.0478 0.1183 0.4933 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 H24 mock treatment 0.502 0.32372 0.2815 -0.267 -0.49337 -0.4219 0.92 0.70919 0.6253 0.2799 0.3477 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I01 mock treatment 1.698 1.5197 0.9929 0.312 0.08563 0.0732 1.376 1.1652 0.8712 1.1185 0.8455 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I02 mock treatment 0.878 0.69972 0.6086 0.827 0.60063 0.5137 1.313 1.1022 0.8455 1.1361 0.9781 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I03 compound treatment 2.494 2.3157 1.1832 2.347 2.1206 1.1098 2.71 2.4992 1.2228 2.0298 0.9992 2060229 BSPBio_002401 Oc1cc(OC(=O)c2cc(O)c(O)c(O)c2)c3C[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc3c1)c5cc(O)c(O)c(O)c5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I04 compound treatment 0.889 0.71072 0.6181 0.686 0.45963 0.3931 0.894 0.68319 0.6024 0.9316 0.9823 3174244 BSPBio_002402 N=c1[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I05 compound treatment 1.059 0.88072 0.7449 1.078 0.85163 0.7021 1.507 1.2962 0.9207 1.367 0.9929 2060141 BSPBio_002403 COC1=CC(=O)C(=CC1=O)C(C=C)c2ccc(OC)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I06 compound treatment 1.462 1.2837 0.9152 1.604 1.3776 0.9155 2.103 1.8922 1.0971 1.6903 0.9962 3173633 BSPBio_002404 CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(N)c3ccccc3)C2=O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I07 compound treatment -0.33 -0.50828 -0.4421 -0.28 -0.50637 -0.4331 -0.291 -0.50181 -0.4424 -0.7607 -1.0 970 BSPBio_002405 CC1(C)O[C@]2(C)CC[C@H]1CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I08 compound treatment -0.021 -0.19928 -0.1733 0.667 0.44063 0.3768 1.122 0.91119 0.759 0.5557 0.6425 832189 BSPBio_002406 CC(=O)CC(=O)CCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I09 compound treatment -0.25 -0.42828 -0.3725 0.219 -0.00737 -0.0063 0.022 -0.18881 -0.1665 -0.3148 -0.7715 1260 BSPBio_002407 N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I10 compound treatment 1.887 1.7087 1.0467 2.061 1.8346 1.0452 1.929 1.7182 1.0524 1.8154 1.0 3054675 BSPBio_002408 CC(C)CCCC(C)C1CCC2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCCC12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I11 compound treatment 0.829 0.65072 0.5659 1.237 1.0106 0.7764 0.732 0.52119 0.4595 1.0403 0.9768 1576 BSPBio_002409 CC(=CCc1c(O)c2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc(O)c(O)c4)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I12 compound treatment 0.259 0.080718 0.0702 0.677 0.45063 0.3854 0.032 -0.17881 -0.1577 0.172 0.4074 1211 BSPBio_002410 CON 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I13 compound treatment -0.652 -0.83028 -0.7221 -0.487 -0.71337 -0.6101 -0.617 -0.82781 -0.7299 -1.1905 -0.9968 1082584 BSPBio_002411 COc1cc2OCc3oc4c5CC(Oc5ccc4c(=O)c3-c2cc1OC)C(=C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I14 compound treatment 1.299 1.1207 0.853 1.117 0.89063 0.7213 1.008 0.79719 0.7002 1.3131 0.996 115 BSPBio_002412 COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC(C)C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I15 compound treatment 2.246 2.0677 1.133 2.62 2.3936 1.1628 2.175 1.9642 1.1143 1.9688 0.9998 2060051 BSPBio_002413 Cc1cc(=O)c2c(O)cc(O)c(C)c2o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I16 compound treatment 0.787 0.60872 0.5294 1.084 0.85763 0.7051 1.148 0.93719 0.7716 1.1582 0.9885 BSPBio_002414 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I17 compound treatment 2.987 2.8087 1.266 3.258 3.0316 1.2624 2.877 2.6662 1.2511 2.1821 1.0 1539748 BSPBio_002415 COc1ccccc1c2coc3cc(O)ccc3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I18 compound treatment 0.898 0.71972 0.6259 0.789 0.56263 0.4812 1.077 0.86619 0.7365 1.0644 0.9858 1205 BSPBio_002416 CC(=CCC1=C(O)C(=O)c2ccccc2C1=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I19 compound treatment 1.779 1.6007 1.0167 1.651 1.4246 0.9307 1.348 1.1372 0.8599 1.6208 0.9977 1010377 BSPBio_002417 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I20 compound treatment 2.128 1.9497 1.1066 2.589 2.3626 1.1571 3.159 2.9482 1.2942 2.0542 0.9978 932 BSPBio_002418 NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I21 compound treatment 0.283 0.10472 0.0911 0.714 0.48763 0.417 0.2 -0.010807 -0.0095 0.2879 0.6742 2060366 BSPBio_002419 CC1(C)C=CC(=O)[C@@]2(C)C1CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I22 compound treatment -0.652 -0.83028 -0.7221 0.009 -0.21737 -0.1859 -0.513 -0.72381 -0.6382 -0.8927 -0.9096 1208 BSPBio_002420 CNC[C@H](O)c1cccc(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I23 mock treatment 0.035 -0.14328 -0.1246 0.694 0.46763 0.3999 0.162 -0.048807 -0.043 0.1341 0.3185 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 I24 mock treatment 0.854 0.67572 0.5877 1.415 1.1886 0.8487 0.678 0.46719 0.4119 1.0671 0.9601 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J01 mock treatment -0.252 -0.43028 -0.3742 0.579 0.35263 0.3016 -0.088 -0.29881 -0.2635 -0.194 -0.354 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J02 mock treatment 1.013 0.83472 0.7215 1.667 1.4406 0.9358 1.5 1.2892 0.9182 1.4869 0.9937 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J03 compound treatment 1.104 0.92572 0.7669 1.069 0.84263 0.6976 1.514 1.3032 0.9232 1.3785 0.993 2515 BSPBio_002421 CCCCCCC(C)OC(=O)COc1cc(Cl)c(Cl)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J04 compound treatment 1.289 1.1107 0.8489 1.481 1.2546 0.8731 1.689 1.4782 0.9822 1.5612 0.9979 918 BSPBio_002422 CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)S(=O)(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J05 compound treatment 1.8 1.6217 1.0227 0.087 -0.13937 -0.1192 0.181 -0.029807 -0.0263 0.5065 0.4917 2516 BSPBio_002423 CC(C)OC(=O)Nc1cccc(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J06 compound treatment 1.257 1.0787 0.8356 2.162 1.9356 1.0693 2.089 1.8782 1.0936 1.7312 0.9933 3650189 BSPBio_002424 FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J07 compound treatment 0.506 0.32772 0.285 0.646 0.41963 0.3589 0.768 0.55719 0.4913 0.6554 0.9755 2517 BSPBio_002425 CC(C)N(C(=O)CCl)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J08 compound treatment 0.204 0.025718 0.0224 0.128 -0.09837 -0.0841 -0.098 -0.30881 -0.2723 -0.1929 -0.6747 1907765 BSPBio_002426 Cc1coc-2c1C(=O)C(=O)c3c4CCCC(C)(C)c4ccc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J09 compound treatment 0.703 0.52472 0.4564 0.383 0.15663 0.134 0.293 0.082193 0.0725 0.3827 0.7954 2518 BSPBio_002427 CCCCSP(=O)(SCCCC)SCCCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J10 compound treatment 3.143 2.9647 1.2885 3.184 2.9576 1.2522 4.171 3.9602 1.4138 2.2831 0.9986 3650190 BSPBio_002428 CC(=O)OCC(=O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J11 compound treatment 0.137 -0.041282 -0.0359 0.545 0.31863 0.2725 0.424 0.21319 0.188 0.2451 0.7361 2519 BSPBio_002429 CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J12 compound treatment 2.855 2.6767 1.2457 3.724 3.4976 1.3197 2.099 1.8882 1.0961 2.114 0.9971 1000345 BSPBio_002430 OC/C=C/1\O[C@@H]2CC(=O)N2[C@H]1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J13 compound treatment 0.381 0.20272 0.1763 -0.569 -0.79537 -0.6802 -0.008 -0.21881 -0.1929 -0.4023 -0.5521 2520 BSPBio_002431 Clc1ccc(Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J14 compound treatment 0.353 0.17472 0.152 0.391 0.16463 0.1408 0.216 0.005193 0.0046 0.1717 0.8285 3068774 BSPBio_002432 Nc1cc(C(=C(Cl)Cl)Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J15 compound treatment 1.357 1.1787 0.876 1.36 1.1336 0.8274 1.987 1.7762 1.0678 1.6 0.9937 2521 BSPBio_002433 Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J16 compound treatment 0.0 -0.17828 -0.1551 -0.039 -0.26537 -0.227 0.363 0.15219 0.1342 -0.1431 -0.4678 407 BSPBio_002434 [O-][N+](=O)c1cccc2c(Br)n[nH]c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J17 compound treatment 0.929 0.75072 0.6529 0.263 0.03663 0.0313 -0.215 -0.42581 -0.3754 0.1783 0.2365 2522 BSPBio_002435 CNC(=O)Oc1cccc2CC(C)(C)Oc21 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J18 compound treatment 1.77 1.5917 1.0142 1.544 1.3176 0.8953 1.16 0.94919 0.7774 1.5512 0.9942 1397 BSPBio_002436 CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J19 compound treatment 1.08 0.90172 0.7553 0.947 0.72063 0.6163 1.278 1.0672 0.8306 1.2715 0.9928 2523 BSPBio_002437 CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J20 compound treatment 1.556 1.3777 0.9477 2.068 1.8416 1.0469 1.75 1.5392 1.0011 1.7296 0.9992 1524104 BSPBio_002438 Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J21 compound treatment 2.071 1.8927 1.0932 2.37 2.1436 1.1146 1.667 1.4562 0.9751 1.8377 0.9983 2524 BSPBio_002439 COP(=O)(NC(=O)C)SC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J22 compound treatment 4.111 3.9327 1.4003 6.568 6.3416 1.5295 5.595 5.3842 1.5258 2.5725 0.9992 3650191 BSPBio_002440 CC1(C[C@@H](O)C2C3[C@H]1O)C2(C)CCCC3(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J23 mock treatment 0.165 -0.013282 -0.0116 0.209 -0.01737 -0.0149 0.184 -0.026807 -0.0236 -0.0289 -0.9563 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 J24 mock treatment 0.496 0.31772 0.2763 0.904 0.67763 0.5795 0.371 0.16019 0.1412 0.5757 0.8757 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K01 mock treatment 0.07 -0.10828 -0.0942 0.485 0.25863 0.2212 -0.885 -1.0958 -0.9662 -0.4845 -0.4866 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K02 mock treatment 0.404 0.22572 0.1963 0.38 0.15363 0.1314 1.158 0.94719 0.7764 0.6375 0.7855 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K03 compound treatment 1.828 1.6497 1.0306 1.134 0.90763 0.7294 1.13 0.91919 0.7629 1.4566 0.9874 2060057 BSPBio_002441 COC(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)C)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K04 compound treatment 0.986 0.80772 0.7025 1.327 1.1006 0.8142 1.523 1.3122 0.9264 1.4106 0.9938 2060251 BSPBio_002442 NCC(N)C(=O)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K05 compound treatment 3.574 3.3957 1.3435 3.135 2.9086 1.2453 5.088 4.8772 1.4912 2.3556 0.9973 653 BSPBio_002443 Oc1cc2cccc(O)c(=O)c2c(O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K06 compound treatment 0.41 0.23172 0.2015 0.832 0.60563 0.5179 -0.038 -0.24881 -0.2194 0.2887 0.4832 797 BSPBio_002444 CC[C@]1(CC[C@@H](O1)[C@]2(C)CCC3(C[C@H](O)[C@@H](C)[C@H](O3)[C@H](C)[C@@H](OC)[C@H](C)C(=O)O)O2)C4O[C@H](C[C@@H]4C)C5O[C@@](O)(CC)[C@H](C)C[C@@H]5C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K07 compound treatment 0.138 -0.040282 -0.035 -0.568 -0.79437 -0.6794 -0.591 -0.80181 -0.7069 -0.8206 -0.8364 1501 BSPBio_002445 NCCc1ccc(O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K08 compound treatment 0.679 0.50072 0.4355 3.706 3.4796 1.3177 4.315 4.1042 1.4275 1.8363 0.9224 2294 BSPBio_002446 CC(=O)NC(C(=O)O)C(C)(C)SN=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K09 compound treatment -0.542 -0.72028 -0.6264 -0.063 -0.28937 -0.2475 0.133 -0.077807 -0.0686 -0.5442 -0.8037 1071570 BSPBio_002447 CCOC(=O)c1c(C)cc(O)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K10 compound treatment 0.886 0.70772 0.6155 1.902 1.6756 1.0043 2.357 2.1462 1.1547 1.6019 0.9711 744 BSPBio_002448 Cn1cnc2[nH]c(=O)n(C)c(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K11 compound treatment 0.985 0.80672 0.7016 1.009 0.78263 0.6664 0.295 0.084193 0.0742 0.8327 0.858 2060064 BSPBio_002449 CCC(C)C(=O)OC1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@](C)([C@@H](CC(=O)OC)C1(C)C)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K12 compound treatment 1.308 1.1297 0.8566 1.356 1.1296 0.8259 0.746 0.53519 0.4719 1.2438 0.9717 3173726 BSPBio_002450 NNC(=O)c1ccncc1.Nc1ccc(C(=O)O)c(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K13 compound treatment 1.819 1.6407 1.0281 2.722 2.4956 1.1808 4.369 4.1582 1.4325 2.1023 0.9907 2060209 BSPBio_002451 COc1cc2OCC3Oc4c(C(=O)O)c(O)ccc4C(=O)C3(O)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K14 compound treatment 0.137 -0.041282 -0.0359 0.181 -0.04537 -0.0388 0.457 0.24619 0.2171 0.0822 0.3679 1129 BSPBio_002452 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K15 compound treatment 0.576 0.39772 0.3459 0.228 0.00163 0.0014 1.221 1.0102 0.8056 0.6656 0.7592 2060130 BSPBio_002453 COc1ccc(cc1)[C@@H](C)C(=O)c2ccc(O)cc2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K16 compound treatment -0.16 -0.33828 -0.2942 -0.55 -0.77637 -0.664 -0.641 -0.85181 -0.751 -0.9868 -0.9446 3198550 BSPBio_002454 CCCCCCCCCCCCCC(O)CC(O)COC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K17 compound treatment 1.454 1.2757 0.9123 0.575 0.34863 0.2982 1.674 1.4632 0.9774 1.2631 0.9221 3174236 BSPBio_002455 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c4c(=O)c(O)cc(cc34)[C@H]5Oc6cc(O)cc(O)c6C[C@H]5O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K18 compound treatment 0.643 0.46472 0.4042 -0.171 -0.39737 -0.3398 0.09 -0.12081 -0.1065 -0.0244 -0.0452 802 BSPBio_002456 Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K19 compound treatment 1.902 1.7237 1.0507 2.636 2.4096 1.1657 2.346 2.1352 1.1524 1.9449 0.999 2060137 BSPBio_002457 COc1ccc(cc1)c2coc3c(OC)c(OC)cc(OC)c3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K20 compound treatment 1.143 0.96472 0.7853 -0.099 -0.32537 -0.2783 1.247 1.0362 0.8172 0.7645 0.6551 928 BSPBio_002458 CC(=O)O[Hg]c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K21 compound treatment -0.214 -0.39228 -0.3412 0.13 -0.09637 -0.0824 0.528 0.31719 0.2797 -0.0831 -0.1852 1449 BSPBio_002459 CN1[C@@H](CCC1=O)c2cccnc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K22 compound treatment 1.391 1.2127 0.889 2.419 2.1926 1.1245 3.22 3.0092 1.3028 1.9147 0.9885 347 BSPBio_002460 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ccccn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K23 mock treatment -0.294 -0.47228 -0.4107 -0.11 -0.33637 -0.2877 -0.425 -0.63581 -0.5606 -0.7269 -0.9664 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 K24 mock treatment 0.607 0.42872 0.3729 0.393 0.16663 0.1425 0.046 -0.16481 -0.1453 0.2137 0.503 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L01 mock treatment 0.615 0.43672 0.3798 0.993 0.76663 0.6556 0.438 0.22719 0.2003 0.7135 0.9103 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L02 mock treatment 2.827 2.6487 1.2412 2.769 2.5426 1.1888 1.342 1.1312 0.8575 1.898 0.9882 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L03 compound treatment 1.936 1.7577 1.0596 1.374 1.1476 0.8329 1.303 1.0922 0.8413 1.5784 0.9934 3172728 BSPBio_002461 CNC(=O)O/N=C(/C)\SC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L04 compound treatment 1.388 1.2097 0.8879 -0.496 -0.72237 -0.6178 -0.218 -0.42881 -0.3781 -0.0623 -0.0544 3650192 BSPBio_002462 C[C@@]1(CC[C@@H]2[C@@](COC(=O)c3ccccc3)(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C5O[C@]2(O)C1)O5 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L05 compound treatment 0.281 0.10272 0.0893 0.075 -0.15137 -0.1295 0.081 -0.12981 -0.1144 -0.0892 -0.4588 3055253 BSPBio_002463 CNC(=O)O/N=C/C(C)(C)SC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L06 compound treatment 0.695 0.51672 0.4494 0.607 0.38063 0.3255 0.307 0.096193 0.0848 0.4964 0.8842 1109110 BSPBio_002464 CCCCS(=N)(=O)CCC(N)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L07 compound treatment 0.28 0.10172 0.0885 0.446 0.21963 0.1878 2.67 2.4592 1.2157 0.8614 0.6985 2527 BSPBio_002465 COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L08 compound treatment 0.451 0.27272 0.2372 0.366 0.13963 0.1194 0.437 0.22619 0.1994 0.321 0.9667 1999 BSPBio_002466 Oc1c(I)cc(Cl)c2cccnc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L09 compound treatment -0.172 -0.35028 -0.3046 -0.096 -0.32237 -0.2757 -0.205 -0.41581 -0.3666 -0.5467 -0.9929 2528 BSPBio_002467 CNC(=O)Oc1cccc2OC(C)(C)Oc21 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L10 compound treatment 2.5 2.3217 1.1843 2.651 2.4246 1.1684 1.395 1.1842 0.8787 1.8656 0.9916 3189444 BSPBio_002468 CCC(C)C1NC2C=Cc3c(cc(nc3C2O)C(=O)OC(C)C4NC(=O)c5csc(n5)C(NC(=O)C6CSC(=N6)/C(=C\C)/NC(=O)C(NC(=O)c7csc(n7)C8(CCC(=NC8c9csc4n9)c%10nc(cs%10)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC1=O)C(C)O)C(C)(O)C(C)O)C(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L11 compound treatment 0.268 0.089718 0.078 -0.115 -0.34137 -0.2919 -0.281 -0.49181 -0.4336 -0.3739 -0.7073 2529 BSPBio_002469 COP(=S)(OC)Oc1ccc(SC)c(C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L12 compound treatment -0.173 -0.35128 -0.3055 -0.194 -0.42037 -0.3595 -0.189 -0.39981 -0.3525 -0.5875 -0.9975 3650194 BSPBio_002470 CC1COC2=C1C(=O)C(=O)c3c2ccc4c(C)cccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L13 compound treatment -0.261 -0.43928 -0.382 -0.175 -0.40137 -0.3433 -0.287 -0.49781 -0.4389 -0.6722 -0.9949 2530 BSPBio_002471 CCCSP(=O)(OCC)SCCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L14 compound treatment 1.76 1.5817 1.0113 1.601 1.3746 0.9145 1.424 1.2132 0.8899 1.6256 0.9984 3650195 BSPBio_002472 C[C@@]12CCC3C(CCc4cc(OS(=O)(=O)O)ccc34)C2CCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L15 compound treatment 0.006 -0.17228 -0.1498 -0.219 -0.44537 -0.3809 -0.017 -0.22781 -0.2009 -0.4224 -0.9264 2531 BSPBio_002473 CNC(=O)Oc1ccccc1OC(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L16 compound treatment 0.766 0.58772 0.5111 0.045 -0.18137 -0.1551 1.103 0.89219 0.7496 0.6384 0.6935 1832 BSPBio_002474 CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L17 compound treatment -0.016 -0.19428 -0.169 -0.328 -0.55437 -0.4741 -0.035 -0.24581 -0.2167 -0.4964 -0.9059 2532 BSPBio_002475 CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L18 compound treatment -0.684 -0.86228 -0.7499 -0.599 -0.82537 -0.7059 -0.583 -0.79381 -0.6999 -1.2446 -0.9995 1875 BSPBio_002476 FC(F)(F)c1ccccc1n2ccnc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L19 compound treatment -0.359 -0.53728 -0.4673 0.131 -0.09537 -0.0816 -0.495 -0.70581 -0.6223 -0.6762 -0.8641 2533 BSPBio_002477 Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L20 compound treatment 1.288 1.1097 0.8485 0.877 0.65063 0.5564 0.311 0.10019 0.0883 0.8621 0.8465 3650196 BSPBio_002478 COc1ccc(/C=C/C(=O)c2cc(O)ccc2O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L21 compound treatment -0.383 -0.56128 -0.4882 -0.47 -0.69637 -0.5956 -0.275 -0.48581 -0.4283 -0.873 -0.9907 3046265 BSPBio_002479 Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L22 compound treatment 1.752 1.5737 1.0089 1.529 1.3026 0.8901 1.386 1.1752 0.8751 1.6016 0.9979 935 BSPBio_002480 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L23 mock treatment 0.401 0.22272 0.1937 0.412 0.18563 0.1588 0.508 0.29719 0.262 0.3548 0.9788 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 L24 mock treatment -0.079 -0.25728 -0.2238 0.447 0.22063 0.1887 0.401 0.19019 0.1677 0.0766 0.227 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M01 mock treatment 0.441 0.26272 0.2285 0.416 0.18963 0.1622 0.437 0.22619 0.1994 0.3407 0.9906 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M02 mock treatment 0.804 0.62572 0.5442 0.788 0.56163 0.4803 0.316 0.10519 0.0927 0.645 0.8815 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M03 compound treatment 2.735 2.5567 1.2261 3.289 3.0626 1.2665 3.352 3.1412 1.3208 2.2017 0.9995 2060045 BSPBio_002481 CC(=C)/C=C\1/C=CC(=O)C(=C1)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M04 compound treatment 2.846 2.6677 1.2442 1.924 1.6976 1.0102 2.95 2.7392 1.2628 2.0307 0.9952 2060253 BSPBio_002482 NC(CC(=O)c1ccccc1N)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M05 compound treatment 1.913 1.7347 1.0536 1.988 1.7616 1.0269 1.921 1.7102 1.0502 1.8075 0.9999 2060196 BSPBio_002483 COc1cc2OCC3Oc4cc5OC(C)(C)C=Cc5c(O)c4C(=O)C3c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M06 compound treatment -0.49 -0.66828 -0.5812 -0.773 -0.99937 -0.8547 -0.581 -0.79181 -0.6981 -1.2321 -0.9878 470 BSPBio_002484 OC(=O)CCCc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M07 compound treatment 1.797 1.6187 1.0219 2.259 2.0326 1.0911 1.463 1.2522 0.9046 1.7422 0.9971 3058622 BSPBio_002485 OC1=CC2=C3c4ccc(O)cc4OC[C@]3(O)CC2=CC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M08 compound treatment 0.72 0.54172 0.4711 1.25 1.0236 0.782 0.74 0.52919 0.4666 0.9929 0.9684 1044852 BSPBio_002486 OC(=O)c1cc2cc(Cl)ccc2[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M09 compound treatment 0.371 0.19272 0.1676 0.907 0.68063 0.5821 0.275 0.064193 0.0566 0.4655 0.7652 2060155 BSPBio_002487 COC(=O)[C@@H]1OC(=O)C2OC23[C@@]1(C)CCC4[C@@]5(C)[C@H](C[C@@H](OC(=O)C)C(C)(C)C5C[C@@H](O)[C@]43C)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M10 compound treatment 0.813 0.63472 0.552 1.777 1.5506 0.9692 1.217 1.0062 0.8038 1.3423 0.9764 593 BSPBio_002488 Oc1ccc2ccc(=O)oc2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M11 compound treatment 1.912 1.7337 1.0533 2.085 1.8586 1.0511 1.856 1.6452 1.0322 1.8109 1.0 2060228 BSPBio_002489 COC(=O)CC1[C@@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]53O[C@]2(O)[C@@H]([C@H]5OC(=O)C)C(OC(=O)C)C1(C)C)c6ccoc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M12 compound treatment 1.962 1.7837 1.0663 3.982 3.7556 1.3473 1.482 1.2712 0.9116 1.9198 0.987 907188 BSPBio_002490 COc1cccc(OC)c1OCCNCC2COc3ccccc3O2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M13 compound treatment -0.703 -0.88128 -0.7665 -0.651 -0.87737 -0.7503 -0.625 -0.83581 -0.7369 -1.3012 -0.9999 2060428 BSPBio_002491 CCOC(=O)C(=O)C1(Oc2cc(OC)cc(OC)c2C(=O)C1c3ccccc3)C(=O)OCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M14 compound treatment 1.624 1.4457 0.9699 1.837 1.6106 0.9864 2.657 2.4462 1.2133 1.83 0.9945 902 BSPBio_002492 OC(=O)c1cc2cc(Cc3cccnc3)ccc2o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M15 compound treatment 2.375 2.1967 1.1599 2.5 2.2736 1.1404 2.342 2.1312 1.1515 1.9929 1.0 1597 BSPBio_002493 CC(=CCCC1(C)Oc2c(CC=C(C)C)c3OC4(C5CC6C=C4C(=O)c3c(O)c2C=C1)C(C/C=C(/C)\C(=O)O)(OC5(C)C)C6=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M16 compound treatment 2.143 1.9647 1.1101 2.019 1.7926 1.0348 2.535 2.3242 1.1906 1.9257 0.9984 1000133 BSPBio_002494 C[C@@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M17 compound treatment 1.293 1.1147 0.8505 1.438 1.2116 0.8573 1.594 1.3832 0.9511 1.5351 0.9987 1097 BSPBio_002495 OC(=O)c1cc(=O)c2ccccc2o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M18 compound treatment 1.232 1.0537 0.825 1.181 0.95463 0.7514 1.099 0.88819 0.7476 1.3417 0.9989 3046406 BSPBio_002496 Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M19 compound treatment 4.149 3.9707 1.404 4.188 3.9616 1.3676 0.068 -0.14281 -0.1259 1.5275 0.7777 3198311 BSPBio_002497 Cc1cc(O)c(C=O)c2Oc3c(C)c(C(=O)O)c(O)c(COC(=O)/C=C/C(=O)O)c3OC(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M20 compound treatment 1.405 1.2267 0.8943 2.104 1.8776 1.0556 2.793 2.5822 1.2371 1.84 0.9914 2069343 BSPBio_002498 COc1ccc2[C@H](OC(=O)c2c1OC)[C@H]3N(C)CCc4cc5OCOc5cc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M21 compound treatment 1.934 1.7557 1.0591 2.124 1.8976 1.0604 0.923 0.71219 0.6279 1.5862 0.9762 948 BSPBio_002499 O=C1C(C(=O)c2ccccc12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M22 compound treatment 2.92 2.7417 1.2558 3.637 3.4106 1.3098 2.951 2.7402 1.2629 2.2104 0.9998 1289 BSPBio_002500 C[C@@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@]34C)C2CC[C@]1(O)C(=O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M23 mock treatment 0.228 0.049718 0.0432 0.294 0.06763 0.0578 0.069 -0.14181 -0.125 -0.0138 -0.0958 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 M24 mock treatment -0.132 -0.31028 -0.2699 0.192 -0.03437 -0.0294 -0.371 -0.58181 -0.513 -0.4689 -0.808 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N01 mock treatment 0.705 0.52672 0.4581 1.082 0.85563 0.7041 0.846 0.63519 0.56 0.9943 0.9849 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N02 mock treatment 1.329 1.1507 0.865 1.778 1.5516 0.9695 1.656 1.4452 0.9716 1.6201 0.9986 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N03 compound treatment 0.54 0.36172 0.3146 0.343 0.11663 0.0997 0.304 0.093193 0.0822 0.2867 0.8429 2534 BSPBio_002501 ClC(=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N04 compound treatment 0.884 0.70572 0.6138 0.728 0.50163 0.429 0.963 0.75219 0.6632 0.9849 0.9847 3650197 BSPBio_002502 CC(=O)O[C@@H]1C[C@]2(C)[C@H](CCC2C3CCC4=CC(=O)CC[C@]4(C)C13)C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N05 compound treatment 0.675 0.49672 0.432 0.054 -0.17237 -0.1474 0.954 0.74319 0.6553 0.5426 0.6795 2535 BSPBio_002503 CC1(C)C(C(Cl)Cl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N06 compound treatment 1.329 1.1507 0.865 1.701 1.4746 0.9464 1.149 0.93819 0.7721 1.4916 0.9966 3100 BSPBio_002504 COc1c2OCOc2cc3CCN(C)Cc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N07 compound treatment 0.398 0.21972 0.1911 0.434 0.20763 0.1776 0.043 -0.16781 -0.148 0.1274 0.4249 2536 BSPBio_002505 ClC1CC2C(C1Cl)C3(Cl)C(Cl)C(Cl)C2(Cl)C3(Cl)Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N08 compound treatment -0.139 -0.31728 -0.2759 -0.231 -0.45737 -0.3912 0.171 -0.039807 -0.0351 -0.4054 -0.8446 1886 BSPBio_002506 NCCOB(c1ccccc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N09 compound treatment -0.14 -0.31828 -0.2768 0.194 -0.03237 -0.0277 0.194 -0.016807 -0.0148 -0.1844 -0.6618 2537 BSPBio_002507 COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N10 compound treatment 2.786 2.6077 1.2346 1.511 1.2846 0.8838 2.023 1.8122 1.0771 1.8449 0.9911 BSPBio_002508 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N11 compound treatment 1.08 0.90172 0.7553 0.025 -0.20137 -0.1722 0.769 0.55819 0.4921 0.6208 0.6764 2538 BSPBio_002509 ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N12 compound treatment 0.681 0.50272 0.4372 1.244 1.0176 0.7794 -0.167 -0.37781 -0.3331 0.5101 0.5349 1264 BSPBio_002510 OCc1ccccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N13 compound treatment 0.331 0.15272 0.1328 0.627 0.40063 0.3426 0.401 0.19019 0.1677 0.3713 0.9193 2539 BSPBio_002511 CC1(C)C2(Cl)C(Cl)C1(Cl)C(Cl)(C(Cl)Cl)C(Cl)C2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N14 compound treatment 4.71 4.5317 1.4525 4.606 4.3796 1.4047 4.709 4.4982 1.4618 2.4936 0.9998 3650198 BSPBio_002512 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N15 compound treatment 0.652 0.47372 0.412 0.26 0.03363 0.0288 0.101 -0.10981 -0.0968 0.1986 0.4681 2540 BSPBio_002513 ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N16 compound treatment 0.276 0.097718 0.085 -0.275 -0.50137 -0.4288 0.105 -0.10581 -0.0933 -0.2524 -0.5646 1225 BSPBio_002514 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N17 compound treatment 1.667 1.4887 0.9834 1.698 1.4716 0.9454 2.028 1.8172 1.0784 1.7362 0.9984 1534 BSPBio_002515 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N18 compound treatment 2.147 1.9687 1.111 3.058 2.8316 1.2342 1.668 1.4572 0.9755 1.9172 0.9955 3198422 BSPBio_002516 CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H]3OC4(O[C@@H]3[C@@H]2O)O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N19 compound treatment 0.366 0.18772 0.1633 0.651 0.42463 0.3632 0.463 0.25219 0.2224 0.4323 0.9479 1307 BSPBio_002517 ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N20 compound treatment 1.895 1.7167 1.0488 3.364 3.1376 1.2764 3.266 3.0552 1.3092 2.0983 0.9955 1511 BSPBio_002518 Oc1ccc(cc1)C2(OC(=O)c3ccccc32)c4ccc(O)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N21 compound treatment 0.384 0.20572 0.1789 0.698 0.47163 0.4033 -0.134 -0.34481 -0.304 0.1606 0.2998 2541 BSPBio_002519 ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N22 compound treatment 0.226 0.047718 0.0415 0.929 0.70263 0.6009 0.775 0.56419 0.4974 0.6581 0.8424 1927 BSPBio_002520 NCCSC(=N)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N23 mock treatment 0.281 0.10272 0.0893 0.474 0.24763 0.2118 0.31 0.099193 0.0875 0.2243 0.9122 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 N24 mock treatment 0.563 0.38472 0.3346 0.552 0.32563 0.2785 0.239 0.028193 0.0249 0.3683 0.8447 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O01 mock treatment 1.869 1.6907 1.0418 2.022 1.7956 1.0356 2.209 1.9982 1.1221 1.8472 0.9993 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O02 mock treatment 1.29 1.1117 0.8493 1.265 1.0386 0.7885 1.3 1.0892 0.84 1.4305 0.9995 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O03 compound treatment 0.66 0.48172 0.419 0.661 0.43463 0.3717 0.783 0.57219 0.5045 0.7478 0.992 1002679 BSPBio_002521 OCC(O)C(O)C(O)C(O)C(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O04 compound treatment 0.485 0.30672 0.2668 0.189 -0.03737 -0.032 0.5 0.28919 0.255 0.2828 0.7634 4895 BSPBio_002522 C[n+]1cccc(c1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O05 compound treatment 0.741 0.56272 0.4894 0.352 0.12563 0.1074 0.539 0.32819 0.2894 0.5117 0.8843 2069325 BSPBio_002523 OC(=O)/C=C/C=C/c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O06 compound treatment 0.516 0.33772 0.2937 0.415 0.18863 0.1613 0.42 0.20919 0.1844 0.3692 0.9652 1000142 BSPBio_002524 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O07 compound treatment 0.837 0.65872 0.5729 1.48 1.2536 0.8727 1.68 1.4692 0.9793 1.4 0.9781 3177314 BSPBio_002525 CC(=CCCC1(C)Oc2c(CC=C(C)C)c3OC4(C5CCC=C4C(=O)c3c(O)c2C=C1)[C@@](C/C=C(\C)/C(=O)O)(OC5(C)C)C(=O)O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O08 compound treatment 1.132 0.95372 0.7802 0.856 0.62963 0.5385 0.547 0.33619 0.2964 0.9324 0.9388 2576 BSPBio_002526 S=C=NCc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O09 compound treatment 0.847 0.66872 0.5816 0.422 0.19563 0.1673 0.784 0.57319 0.5054 0.7242 0.9185 3059432 BSPBio_002527 CC(C)CCCC(C)[C@H]1CCC2C3C(CC[C@]12C)[C@@]4(C)CC[C@H](O)CC4=CC3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O10 compound treatment 0.246 0.067718 0.0589 1.436 1.2096 0.8566 0.403 0.19219 0.1695 0.6264 0.7157 3061087 BSPBio_002528 NC/C=C/C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O11 compound treatment 0.935 0.75672 0.6581 1.477 1.2506 0.8716 0.298 0.087193 0.0769 0.9276 0.8472 2060311 BSPBio_002529 CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4CC(=O)CC[C@]4(C)C3C=C[C@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O12 compound treatment -1.894 -2.0723 -1.8023 -2.5 -2.7264 -2.3317 -2.005 -2.2158 -1.9536 -3.5147 -0.994 3174609 BSPBio_002530 CC(C)c1c(C(=O)c2ccccc2)c(c(c3ccc(F)cc3)n1CC[C@@H](O)C[C@@H](O)CC(=O)O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O13 compound treatment 0.628 0.44972 0.3911 1.435 1.2086 0.8562 2.869 2.6582 1.2498 1.4417 0.9214 2060355 BSPBio_002531 CC1=C(C=C)/C(=C/c2[nH]c(Cc3[nH]c(\C=C\4/NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)/NC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O14 compound treatment 1.662 1.4837 0.9818 1.34 1.1136 0.8195 1.751 1.5402 1.0014 1.6181 0.9962 1066 BSPBio_002532 OC1OCC=C2OC(=O)C=C12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O15 compound treatment 2.68 2.5017 1.2167 2.358 2.1316 1.1121 3.457 3.2462 1.3344 2.115 0.9972 2060325 BSPBio_002533 COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c34)-c2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O16 compound treatment 1.035 0.85672 0.7328 2.523 2.2966 1.1448 2.817 2.6062 1.2412 1.8006 0.9782 804 BSPBio_002534 COc1c(C)c2COC(=O)c2c(O)c1C/C=C(\C)/CCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O17 compound treatment 2.228 2.0497 1.1291 2.406 2.1796 1.1219 2.872 2.6612 1.2503 2.0215 0.9987 1055132 BSPBio_002535 COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)cc4cc3c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O18 compound treatment 0.692 0.51372 0.4468 -0.398 -0.62437 -0.534 1.67 1.4592 0.9761 0.5132 0.428 3173859 BSPBio_002536 CC(C)CC(=O)OC1C(O[C@@H]2C[C@H]([C@H]3CC[C@]4(CC5CC[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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O19 compound treatment 1.68 1.5017 0.9874 2.18 1.9536 1.0734 2.242 2.0312 1.1296 1.842 0.9985 1737132 BSPBio_002537 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O20 compound treatment 1.8 1.6217 1.0227 1.742 1.5156 0.9588 1.697 1.4862 0.9847 1.7125 0.9996 1531 BSPBio_002538 O=c1n([se]c2ccccc12)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O21 compound treatment 1.229 1.0507 0.8237 2.324 2.0976 1.105 1.609 1.3982 0.9561 1.6655 0.9929 1530 BSPBio_002539 COc1ccc2c3CCN=C(C)c3[nH]c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O22 compound treatment 0.898 0.71972 0.6259 2.029 1.8026 1.0373 1.892 1.6812 1.0423 1.562 0.9774 1455 BSPBio_002540 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3[C@@H](O)C[C@@]21C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O23 mock treatment 0.084 -0.094282 -0.082 0.189 -0.03737 -0.032 -0.013 -0.22381 -0.1973 -0.1797 -0.8318 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 O24 mock treatment 0.345 0.16672 0.145 0.624 0.39763 0.3401 0.167 -0.043807 -0.0386 0.2577 0.6934 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P01 mock treatment 0.17 -0.0082825 -0.0072 0.238 0.01163 0.0099 0.349 0.13819 0.1218 0.0719 0.5874 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P02 mock treatment 2.114 1.9357 1.1034 4.461 4.2346 1.3924 2.308 2.0972 1.1442 2.1015 0.9945 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P03 compound treatment 0.443 0.26472 0.2302 -0.01 -0.23637 -0.2021 0.626 0.41519 0.3661 0.2276 0.4767 2542 BSPBio_002541 CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P04 compound treatment -0.398 -0.57628 -0.5012 1.051 0.82463 0.6884 -0.098 -0.30881 -0.2723 -0.0491 -0.0549 3650199 BSPBio_002542 CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCN3C[C@@H](C)C[C@@H](C)C3)C[C@@H](C)C(=O)/C=C/C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P05 compound treatment 0.575 0.39672 0.345 0.21 -0.01637 -0.014 -0.526 -0.73681 -0.6496 -0.1839 -0.25 2543 BSPBio_002543 CCCCCCCCCc1ccc(O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P06 compound treatment 1.176 0.99772 0.8003 1.264 1.0376 0.788 1.263 1.0522 0.8242 1.3929 0.9998 3650201 BSPBio_002544 COc1cc(O)c(C(=O)/C=C/c2ccc(O)c(OC)c2)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P07 compound treatment 0.73 0.55172 0.4798 1.019 0.79263 0.6718 1.05 0.83919 0.7226 1.082 0.9863 2544 BSPBio_002545 CCOCN(C(=O)CCl)c1c(C)cccc1CC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P08 compound treatment 0.722 0.54372 0.4729 0.768 0.54163 0.4632 0.317 0.10619 0.0936 0.5945 0.8893 1088391 BSPBio_002546 CC1=CC(=O)c2c(O)cccc2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P09 compound treatment 0.528 0.34972 0.3042 0.608 0.38163 0.3264 -0.034 -0.24481 -0.2158 0.2394 0.4831 2545 BSPBio_002547 CCCCOC(=O)c1ccccc1C(=O)OCCCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P10 compound treatment 1.342 1.1637 0.8701 1.989 1.7626 1.0272 2.096 1.8852 1.0954 1.7278 0.9956 1308 BSPBio_002548 CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P11 compound treatment 1.295 1.1167 0.8513 0.882 0.65563 0.5607 1.434 1.2232 0.8937 1.3312 0.982 1112405 BSPBio_002549 COc1cc2OCOc2cc1c3cc4cc5ccoc5cc4oc3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P12 compound treatment 1.042 0.86372 0.7364 1.124 0.89763 0.7246 1.006 0.79519 0.6991 1.2471 0.9998 1249 BSPBio_002550 C[N+](C)(C)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P13 compound treatment -0.617 -0.79528 -0.6917 -0.414 -0.64037 -0.5477 -0.451 -0.66181 -0.5835 -1.0524 -0.995 923 BSPBio_002551 NC(=O)NC1NC(=O)NC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P14 compound treatment 4.833 4.6547 1.462 6.421 6.1946 1.5222 3.558 3.3472 1.347 2.5006 0.9987 3650203 BSPBio_002552 Oc1ccc(cc1O)c2oc3c(O)c(O)cc(O)c3c(=O)c2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P15 compound treatment 1.3 1.1217 0.8534 0.067 -0.15937 -0.1363 -0.245 -0.45581 -0.4019 0.182 0.1909 1001523 BSPBio_002553 Nc1ccc(C(=O)Oc2ccccc2)c(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P16 compound treatment -0.209 -0.38728 -0.3368 -0.442 -0.66837 -0.5716 -0.551 -0.76181 -0.6717 -0.9123 -0.9663 3650204 BSPBio_002554 CN(CCC(N)CC(=O)N[C@H]1C=CC(O[C@@H]1C(=O)O)n2ccc(N)nc2=O)C(=N)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P17 compound treatment 0.318 0.13972 0.1215 0.0 -0.22637 -0.1936 1.324 1.1132 0.8501 0.4492 0.5103 3172973 BSPBio_002555 COC(=O)[C@@]1(O)OC[C@]2(C3[C@H]4OC[C@@]3([C@@H](C[C@@H]2OC(=O)/C(=C/C)/C)OC(=O)C)C(=O)OC)[C@@H]1[C@@](C)([C@@H]4O)C56O[C@@]6(C)[C@H]7C[C@@H]5OC8OC=C[C@]78O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P18 compound treatment -0.092 -0.27028 -0.2351 -0.09 -0.31637 -0.2706 -0.057 -0.26781 -0.2361 -0.4283 -0.9978 3650205 BSPBio_002556 OC[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(oc23)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P19 compound treatment -0.181 -0.35928 -0.3125 -0.137 -0.36337 -0.3108 -0.098 -0.30881 -0.2723 -0.517 -0.9981 3079227 BSPBio_002557 [O-][N+](=O)/N=C/1\NCCN1Cc2ccc(Cl)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P20 compound treatment 2.292 2.1137 1.1428 1.139 0.91263 0.7318 1.509 1.2982 0.9214 1.6143 0.9841 3650207 BSPBio_002558 CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P21 compound treatment 0.385 0.20672 0.1798 0.181 -0.04537 -0.0388 0.198 -0.012807 -0.0113 0.0749 0.4063 1304 BSPBio_002559 ClC1=C(Cl)C2(Cl)C3C4CC(C5OC54)C3C1(Cl)C2(Cl)Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P22 compound treatment 0.063 -0.11528 -0.1003 0.312 0.08563 0.0732 0.07 -0.14081 -0.1241 -0.0873 -0.4971 2270 BSPBio_002560 CCCCOc1cc(CC2CNC(=O)N2)ccc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P23 mock treatment 1.313 1.1347 0.8586 1.272 1.0456 0.7914 1.093 0.88219 0.7446 1.3826 0.9983 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2460 P24 mock treatment 0.516 0.33772 0.2937 0.287 0.06063 0.0519 0.189 -0.021807 -0.0192 0.1884 0.6304 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A01 mock treatment 0.013 -0.16528 -0.1437 0.952 0.72563 0.6206 1.278 1.0672 0.8306 0.7549 0.7211 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A02 mock treatment 0.25 0.071718 0.0624 0.105 -0.12137 -0.1038 0.122 -0.088807 -0.0783 -0.0691 -0.4793 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A03 compound treatment 1.115 0.93672 0.7721 2.239 2.0126 1.0867 0.207 -0.003807 -0.0034 1.0712 0.8036 1023 BSPBio_003201 CN[C@H](CC(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A04 compound treatment 0.159 -0.019282 -0.0168 0.632 0.40563 0.3469 1.204 0.99319 0.7979 0.6512 0.7484 1053060 BSPBio_003202 COc1ccc(cc1OC)c2oc3ccccc3c(=O)c2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A05 compound treatment 0.313 0.13472 0.1172 0.297 0.07063 0.0604 0.344 0.13319 0.1174 0.1703 0.9648 1496 BSPBio_003203 CSc1ccc2Sc3ccccc3CC(N4CCN(C)CC4)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A06 compound treatment -1.933 -2.1113 -1.8362 -1.975 -2.2014 -1.8827 -1.772 -1.9828 -1.7482 -3.1564 -0.9995 3198541 BSPBio_003204 CC(CCC=C(C)C)C1CC[C@@]2(C)C3=C(CC[C@]12C)C4(C)CC[C@H](OC(=O)C)C(C)(C)C4CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A07 compound treatment -1.937 -2.1153 -1.8397 -1.5 -1.7264 -1.4764 -1.382 -1.5928 -1.4043 -2.7254 -0.9927 1280 BSPBio_003205 NCCNC(=O)c1ccc(Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A08 compound treatment -0.521 -0.69928 -0.6082 0.418 0.19163 0.1639 -0.214 -0.42481 -0.3745 -0.4728 -0.6451 1001518 BSPBio_003206 CCC[C@H](N[C@@H](C)C(=O)N1[C@@H](C[C@@H]2CCCC[C@@H]21)C(=O)O)C(=O)OCC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A09 compound treatment 0.163 -0.015282 -0.0133 -0.167 -0.39337 -0.3364 -0.347 -0.55781 -0.4918 -0.4859 -0.8152 924 BSPBio_003207 NC(=N)NC(=N)Nc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A10 compound treatment -0.696 -0.87428 -0.7604 -0.731 -0.95737 -0.8188 -0.843 -1.0538 -0.9291 -1.4481 -0.9965 1003535 BSPBio_003208 ONC(=O)Cc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A11 compound treatment 0.126 -0.052282 -0.0455 0.964 0.73763 0.6308 0.185 -0.025807 -0.0228 0.3248 0.5132 3174610 BSPBio_003209 COc1cc(cc(OC)c1OC)C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@@]3(C[C@@]6(O)[C@@H]7CN8C[C@@H](C)CC[C@H]8[C@@](C)(O)[C@@]7(O)[C@@H](O)C[C@@]56O)O[C@@]42O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A12 compound treatment -0.013 -0.19128 -0.1664 -0.304 -0.53037 -0.4536 -0.312 -0.52281 -0.4609 -0.6241 -0.9346 3079280 BSPBio_003210 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A13 compound treatment 5.015 4.8367 1.4755 2.269 2.0426 1.0932 0.445 0.23419 0.2065 1.6023 0.8671 1384 BSPBio_003211 COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A14 compound treatment -0.344 -0.52228 -0.4542 -0.145 -0.37137 -0.3176 -0.429 -0.63981 -0.5641 -0.7713 -0.9753 1110410 BSPBio_003212 COc1ccc(C(=O)C)c(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A15 compound treatment -0.072 -0.25028 -0.2177 -0.131 -0.35737 -0.3056 -0.165 -0.37581 -0.3313 -0.4934 -0.9857 3198436 BSPBio_003213 CO[C@H]1CC(O[C@H]/2[C@@H](C)\C=C\C=C\3/CO[C@@H]4\C(=N/O)\C(=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]6(CC[C@H](C)[C@H](O6)C7CCCCC7)C5)[C@@]43O)C)O[C@@H](C)C1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A16 compound treatment -0.171 -0.34928 -0.3038 -0.194 -0.42037 -0.3595 -0.09 -0.30081 -0.2652 -0.5361 -0.9923 3079389 BSPBio_003214 COc1cc(OC)c(C(=O)c2ccc(O)cc2)c(OC)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A17 compound treatment 0.066 -0.11228 -0.0977 -0.051 -0.27737 -0.2372 0.179 -0.031807 -0.028 -0.2095 -0.8119 1950 BSPBio_003215 Oc1cc2oc(cc(=O)c2c(O)c1O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A18 compound treatment -0.717 -0.89528 -0.7786 -0.541 -0.76737 -0.6563 -0.056 -0.26681 -0.2352 -0.9643 -0.9226 2069327 BSPBio_003216 COC/1=CC(=O)C(=C\C1=C/C=C/c2ccccc2)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A19 compound treatment -0.714 -0.89228 -0.776 -0.83 -1.0564 -0.9034 -0.804 -1.0148 -0.8947 -1.4862 -0.9977 3172852 BSPBio_003217 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A20 compound treatment -1.408 -1.5863 -1.3796 -1.294 -1.5204 -1.3003 -0.566 -0.77681 -0.6849 -1.9426 -0.9638 3054572 BSPBio_003218 CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C4C5CC(C)(C)CC[C@@]5(CC[C@]43C)C(=O)O)C1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A21 compound treatment -1.918 -2.0963 -1.8232 -1.695 -1.9214 -1.6432 -1.476 -1.6868 -1.4872 -2.86 -0.9966 3650214 BSPBio_003219 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@]3(C)CO)[C@@H](O)[C@H](O)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A22 compound treatment -0.724 -0.90228 -0.7847 -0.977 -1.2034 -1.0291 -0.831 -1.0418 -0.9185 -1.5776 -0.994 3081175 BSPBio_003220 CCOC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A23 mock treatment -0.196 -0.37428 -0.3255 0.092 -0.13437 -0.1149 -0.451 -0.66181 -0.5835 -0.5912 -0.872 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 A24 mock treatment -0.32 -0.49828 -0.4334 0.32 0.09363 0.0801 -0.464 -0.67481 -0.595 -0.5475 -0.7394 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B01 mock treatment 0.71 0.53172 0.4624 0.723 0.49663 0.4247 0.54 0.32919 0.2902 0.6798 0.9827 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B02 mock treatment 0.448 0.26972 0.2346 0.497 0.27063 0.2314 0.542 0.33119 0.292 0.4376 0.994 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B03 compound treatment 3.589 3.4107 1.3452 2.338 2.1116 1.108 1.907 1.6962 1.0464 2.0205 0.994 1000115 BSPBio_003221 COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B04 compound treatment 7.336 7.1577 1.6015 3.09 2.8636 1.2389 5.779 5.5682 1.5372 2.5274 0.9942 1864491 BSPBio_003222 COc1ccc(cc1)c2coc3cc(OC)cc(OC)c3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B05 compound treatment -0.087 -0.26528 -0.2307 0.197 -0.02937 -0.0251 0.237 0.026193 0.0231 -0.1344 -0.5761 1258696 BSPBio_003223 Cc1c(Cl)cccc1Nc2ccccc2C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B06 compound treatment 0.1 -0.078282 -0.0681 0.402 0.17563 0.1502 0.283 0.072193 0.0637 0.0842 0.4761 1119359 BSPBio_003224 COc1cc2ccc(=O)oc2c(O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B07 compound treatment 0.262 0.083718 0.0728 0.133 -0.09337 -0.0799 0.31 0.099193 0.0875 0.0464 0.334 1865 BSPBio_003225 Clc1cccc(Nc2nnc(c3ccccc3)c4ccccc24)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B08 compound treatment -1.067 -1.2453 -1.083 -0.932 -1.1584 -0.9907 -0.595 -0.80581 -0.7105 -1.6074 -0.9857 907087 BSPBio_003226 CCN(CC)CCNC(=O)c1ccc(NC(=O)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B09 compound treatment 0.162 -0.016282 -0.0142 0.797 0.57063 0.488 0.199 -0.011807 -0.0104 0.2676 0.5479 1271 BSPBio_003227 CC(=O)OC(CC(=O)O)[N+](C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B10 compound treatment -0.726 -0.90428 -0.7865 -0.271 -0.49737 -0.4254 0.0 -0.21081 -0.1859 -0.807 -0.8836 1329 BSPBio_003228 NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B11 compound treatment -0.081 -0.25928 -0.2255 0.045 -0.18137 -0.1551 0.324 0.11319 0.0998 -0.1621 -0.5565 3198548 BSPBio_003229 OC(=O)CCC/C=C\C[C@@H]1CO[C@@H](O[C@@H]1c2ccccc2O)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B12 compound treatment -0.245 -0.42328 -0.3681 0.089 -0.13737 -0.1175 -0.004 -0.21481 -0.1894 -0.3897 -0.9056 1269 BSPBio_003230 CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B13 compound treatment -0.024 -0.20228 -0.1759 0.242 0.01563 0.0134 0.171 -0.039807 -0.0351 -0.1141 -0.6344 1458 BSPBio_003231 NC(Cc1ccc(Cl)cc1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B14 compound treatment 0.172 -0.0062825 -0.0055 0.371 0.14463 0.1237 0.269 0.058193 0.0513 0.0979 0.7303 1001907 BSPBio_003232 C[C@](N)(Cc1ccc(O)cc1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B15 compound treatment 2.052 1.8737 1.0886 1.031 0.80463 0.6781 1.804 1.5932 1.0172 1.6073 0.9819 1502 BSPBio_003233 OC(=O)c1c2ccccc2cc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B16 compound treatment -0.343 -0.52128 -0.4534 -0.169 -0.39537 -0.3381 0.214 0.003193 0.0028 -0.4553 -0.8051 2060343 BSPBio_003234 CCCc1occc(=O)c1/C=C/O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B17 compound treatment 1.434 1.2557 0.905 1.47 1.2436 0.8691 1.554 1.3432 0.9374 1.5655 0.9995 440 BSPBio_003235 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cccs3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B18 compound treatment -0.261 -0.43928 -0.382 -0.7 -0.92637 -0.7923 -0.401 -0.61181 -0.5394 -0.9894 -0.9589 1429 BSPBio_003236 CCCCOC(=O)c1ccc(N)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B19 compound treatment -1.227 -1.4053 -1.2222 -1.082 -1.3084 -1.1189 -0.863 -1.0738 -0.9468 -1.8983 -0.9947 2069318 BSPBio_003237 C[C@@H](NC(=O)/C(=C\c1ccc(O)c(O)c1)/C#N)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B20 compound treatment -0.639 -0.81728 -0.7108 -0.824 -1.0504 -0.8983 -0.565 -0.77581 -0.684 -1.3239 -0.9923 1008566 BSPBio_003238 Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B21 compound treatment 1.252 1.0737 0.8335 1.17 0.94363 0.7463 0.791 0.58019 0.5115 1.2074 0.9815 3480197 BSPBio_003239 CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B22 compound treatment -0.86 -1.0383 -0.903 -1.123 -1.3494 -1.154 -0.919 -1.1298 -0.9961 -1.7627 -0.9949 1000287 BSPBio_003240 OC(=O)CC(O)(CC(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B23 mock treatment -0.264 -0.44228 -0.3847 0.027 -0.19937 -0.1705 0.14 -0.070807 -0.0624 -0.3566 -0.8383 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 B24 mock treatment -0.341 -0.51928 -0.4516 0.364 0.13763 0.1177 -0.689 -0.89981 -0.7933 -0.6508 -0.7071 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C01 mock treatment 0.524 0.34572 0.3007 1.085 0.85863 0.7056 0.869 0.65819 0.5803 0.916 0.9524 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C02 mock treatment 0.143 -0.035282 -0.0307 0.865 0.63863 0.5462 0.583 0.37219 0.3282 0.4871 0.7635 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C03 compound treatment 0.468 0.28972 0.252 0.177 -0.04937 -0.0422 -0.375 -0.58581 -0.5165 -0.1771 -0.3073 3172862 BSPBio_003241 O=c1cccc2C3CNC[C@@H](C3)Cn21 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C04 compound treatment -0.423 -0.60128 -0.5229 0.516 0.28963 0.2477 0.868 0.65719 0.5794 0.1756 0.2145 3081176 BSPBio_003242 COc1ccccc1c2coc3cc(OC)c(OC)c(OC)c3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C05 compound treatment 1.079 0.90072 0.7548 0.067 -0.15937 -0.1363 0.045 -0.16581 -0.1462 0.2727 0.3492 1024517 BSPBio_003243 COc1cc2CCNC(C)c2cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C06 compound treatment 0.327 0.14872 0.1293 0.692 0.46563 0.3982 0.711 0.50019 0.441 0.5592 0.9196 2559 BSPBio_003244 CC(=O)O[Cd]OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C07 compound treatment -1.176 -1.3543 -1.1778 -1.264 -1.4904 -1.2746 -0.844 -1.0548 -0.93 -1.9529 -0.9918 2060328 BSPBio_003245 CC(C)CC(=O)c1c(O)c(C)c(O)c2c1oc3c(C(=O)CC(C)C)c(O)c(C)c(O)c32 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C08 compound treatment 1.22 1.0417 0.8198 1.927 1.7006 1.011 0.943 0.73219 0.6456 1.4297 0.984 BSPBio_003246 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C09 compound treatment 0.069 -0.10928 -0.095 0.099 -0.12737 -0.1089 0.094 -0.11681 -0.103 -0.1772 -0.9985 2060287 BSPBio_003247 Cc1c(O)c(O)cc2c1CC=C3[C@@]2(C)CC[C@@]4(C)C5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C10 compound treatment 1.07 0.89172 0.7504 1.24 1.0136 0.7777 1.385 1.1742 0.8747 1.3872 0.9978 2561 BSPBio_003248 Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C11 compound treatment -0.796 -0.97428 -0.8473 -0.677 -0.90337 -0.7726 0.183 -0.027807 -0.0245 -0.9494 -0.8278 2060298 BSPBio_003249 CCCCCC1C(CC(=O)O)CCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C12 compound treatment -0.807 -0.98528 -0.8569 0.102 -0.12437 -0.1064 -0.119 -0.32981 -0.2908 -0.724 -0.7946 2558 BSPBio_003250 c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C13 compound treatment 2.715 2.5367 1.2227 2.122 1.8956 1.0599 3.681 3.4702 1.3616 2.104 0.9949 BSPBio_003251 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C14 compound treatment -0.258 -0.43628 -0.3794 0.226 -3.6997E-4 -3.0E-4 0.279 0.068193 0.0601 -0.1845 -0.4804 1152 BSPBio_003252 CN(C)CCN(Cc1ccccc1)c2ccccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C15 compound treatment 0.588 0.40972 0.3563 0.47 0.24363 0.2084 0.537 0.32619 0.2876 0.4921 0.9781 2060454 BSPBio_003253 Oc1cc(O)c2c(=O)cc(oc2c1)c3cc(O)c(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C16 compound treatment -0.472 -0.65028 -0.5656 0.094 -0.13237 -0.1132 0.284 0.073193 0.0645 -0.3546 -0.611 840 BSPBio_003254 CCOc1ccc2ccccc2c1NC(=O)[C@H]3[C@H]4SC(C)(C)C(N4C3=O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C17 compound treatment 0.207 0.028718 0.025 0.575 0.34863 0.2982 -0.156 -0.36681 -0.3234 -2.0E-4 -4.0E-4 3173493 BSPBio_003255 CC1=C2CCC3C4CCC(=O)[C@@]4(C)CCC3[C@@]2(C)CCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C18 compound treatment 0.927 0.74872 0.6512 0.706 0.47963 0.4102 1.223 1.0122 0.8065 1.0784 0.9674 3174105 BSPBio_003256 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C19 compound treatment -2.878 -3.0563 -2.6581 -2.786 -3.0124 -2.5762 -1.887 -2.0978 -1.8496 -4.0899 -0.9884 2060271 BSPBio_003257 CCC(C)C(=O)c1c(O)c(C)c2oc3c(C)c(O)c(C(=O)C(C)CC)c(O)c3c2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C20 compound treatment 0.095 -0.083282 -0.0724 0.425 0.19863 0.1699 -0.045 -0.25581 -0.2255 -0.074 -0.2537 3173091 BSPBio_003258 NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)C(O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3OC4O[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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C21 compound treatment -0.646 -0.82428 -0.7169 -1.029 -1.2554 -1.0736 -1.297 -1.5078 -1.3294 -1.8013 -0.972 2060482 BSPBio_003259 CC(C)c1cc2CCC3C(C)(C)CCC[C@]3(C(=O)O)c2c(O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C22 compound treatment -0.844 -1.0223 -0.8891 -0.962 -1.1884 -1.0163 -0.66 -0.87081 -0.7678 -1.5434 -0.9936 934 BSPBio_003260 Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C23 mock treatment -0.02 -0.19828 -0.1724 0.007 -0.21937 -0.1876 0.125 -0.085807 -0.0757 -0.2516 -0.9464 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 C24 mock treatment 0.052 -0.12628 -0.1098 0.204 -0.02237 -0.0191 -0.367 -0.57781 -0.5094 -0.3686 -0.7068 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D01 mock treatment 1.108 0.92972 0.7688 1.815 1.5886 0.9802 1.78 1.5692 1.0101 1.593 0.9933 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D02 mock treatment 0.583 0.40472 0.352 0.54 0.31363 0.2682 0.481 0.27019 0.2382 0.4956 0.9861 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D03 compound treatment 0.736 0.55772 0.4851 1.147 0.92063 0.7356 1.329 1.1182 0.8521 1.1967 0.9763 1000118 BSPBio_003261 CN[C@@H](C)[C@@H](O)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D04 compound treatment -0.805 -0.98328 -0.8552 -1.745 -1.9714 -1.686 -0.515 -0.72581 -0.6399 -1.8366 -0.9202 3198649 BSPBio_003262 COc1c(oc2c(CC=C(C)C)c3OC(C)(C)C=Cc3c(OC)c2c1=O)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D05 compound treatment 0.689 0.51072 0.4442 0.207 -0.01937 -0.0166 0.241 0.030193 0.0266 0.2623 0.589 1010471 BSPBio_003263 O=c1ccc2ccccc2o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D06 compound treatment -0.873 -1.0513 -0.9143 -0.518 -0.74437 -0.6366 -0.887 -1.0978 -0.9679 -1.4542 -0.9854 3055306 BSPBio_003264 C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@H]1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D07 compound treatment 1.347 1.1687 0.8721 1.16 0.93363 0.7417 1.189 0.97819 0.791 1.3884 0.9978 867 BSPBio_003265 Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D08 compound treatment 1.294 1.1157 0.8509 1.333 1.1066 0.8167 0.915 0.70419 0.6209 1.3212 0.9913 957 BSPBio_003266 NC(COC(=O)C=[N+]=[N-])C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D09 compound treatment -0.135 -0.31328 -0.2725 0.086 -0.14037 -0.12 0.148 -0.062807 -0.0554 -0.2586 -0.8539 1009654 BSPBio_003267 COc1ccc(cc1OC)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D10 compound treatment 0.585 0.40672 0.3537 -0.179 -0.40537 -0.3467 -0.051 -0.26181 -0.2308 -0.1292 -0.2364 2577 BSPBio_003268 OC(=O)c1nn(Cc2ccc(Cl)c(Cl)c2)c3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D11 compound treatment -1.613 -1.7913 -1.5579 -1.101 -1.3274 -1.1352 -1.603 -1.8138 -1.5992 -2.4782 -0.9894 2060316 BSPBio_003269 COc1c2C=CC(C)(C)Oc2cc3occ(c4ccc5OCOc5c4)c(=O)c13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D12 compound treatment 2.875 2.6967 1.2488 -0.085 -0.31137 -0.2663 1.714 1.5032 0.99 1.1388 0.7048 1000411 BSPBio_003270 CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D13 compound treatment 0.357 0.17872 0.1554 1.244 1.0176 0.7794 0.897 0.68619 0.605 0.889 0.8901 3650215 BSPBio_003271 CC1(C)CC2/C(=C/C=C/[C@@](C)(O)CC[C@]21O)/CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D14 compound treatment -0.815 -0.99328 -0.8639 -1.111 -1.3374 -1.1437 -0.938 -1.1488 -1.0129 -1.7439 -0.9936 3077177 BSPBio_003272 CC(=O)OCC(O)CC(=O)CCCCCCCCCCCC#C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D15 compound treatment 0.33 0.15172 0.132 0.426 0.19963 0.1707 0.925 0.71419 0.6297 0.5383 0.8087 1050602 BSPBio_003273 COc1ccc(CC(=O)c2ccc(O)cc2O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D16 compound treatment 0.102 -0.076282 -0.0663 -0.363 -0.58937 -0.504 -0.175 -0.38581 -0.3402 -0.5257 -0.8594 1279 BSPBio_003274 N[C@@H]([C@@H]1CC(=NO1)Cl)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D17 compound treatment 0.244 0.065718 0.0572 -0.106 -0.33237 -0.2843 -0.063 -0.27381 -0.2414 -0.2705 -0.7169 1250 BSPBio_003275 COc1cc(C)c2c(=O)cc(oc2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D18 compound treatment 0.378 0.19972 0.1737 0.957 0.73063 0.6249 1.017 0.80619 0.7051 0.8681 0.9062 3173761 BSPBio_003276 N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D19 compound treatment -0.238 -0.41628 -0.362 -0.427 -0.65337 -0.5588 -0.675 -0.88581 -0.781 -0.9825 -0.9574 1041649 BSPBio_003277 CC(C)c1ccc(C)c(C(=O)O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D20 compound treatment 1.459 1.2807 0.9141 1.388 1.1616 0.8384 1.0 0.78919 0.6958 1.4135 0.9939 2060315 BSPBio_003278 C[N+]1(C)C[C@H](O)[C@@H](C1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D21 compound treatment -0.269 -0.44728 -0.389 -0.342 -0.56837 -0.4861 -0.904 -1.1148 -0.9829 -1.0727 -0.922 1547 BSPBio_003279 CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D22 compound treatment 1.102 0.92372 0.7659 0.667 0.44063 0.3768 0.006 -0.20481 -0.1806 0.5555 0.6367 3198650 BSPBio_003280 COc1cc(NS(=O)(=O)C)ccc1Cc2c3ccccc3nc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D23 mock treatment 0.071 -0.10728 -0.0933 0.01 -0.21637 -0.185 0.177 -0.033807 -0.0298 -0.1779 -0.8498 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 D24 mock treatment 0.364 0.18572 0.1615 -0.34 -0.56637 -0.4844 0.486 0.27519 0.2426 -0.0463 -0.0819 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E01 mock treatment -0.004 -0.18228 -0.1585 0.911 0.68463 0.5855 0.283 0.072193 0.0637 0.2833 0.4644 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E02 mock treatment -0.015 -0.19328 -0.1681 0.435 0.20863 0.1784 -0.094 -0.30481 -0.2687 -0.1492 -0.4102 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E03 compound treatment 1.126 0.94772 0.7773 1.133 0.90663 0.729 0.713 0.50219 0.4428 1.1253 0.9751 2060432 BSPBio_003281 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccc(O)cc5cc4Cn3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E04 compound treatment -0.684 -0.86228 -0.7499 -1.06 -1.2864 -1.1001 -0.815 -1.0258 -0.9044 -1.5903 -0.988 1259 BSPBio_003282 CCc1nc(N)nc(N)c1c2ccc(Cl)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E05 compound treatment 0.204 0.025718 0.0224 0.045 -0.18137 -0.1551 0.325 0.11419 0.1007 -0.0185 -0.0994 2060497 BSPBio_003283 CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E06 compound treatment -0.903 -1.0813 -0.9404 -0.8 -1.0264 -0.8778 -0.708 -0.91881 -0.8101 -1.5174 -0.9982 3054523 BSPBio_003284 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E07 compound treatment -0.357 -0.53528 -0.4655 -0.698 -0.92437 -0.7905 -0.615 -0.82581 -0.7281 -1.1456 -0.9781 1386109 BSPBio_003285 Oc1ccc2c(=O)c(O)c(oc2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E08 compound treatment -0.581 -0.75928 -0.6604 -0.488 -0.71437 -0.6109 -0.35 -0.56081 -0.4945 -1.0195 -0.9931 2565 BSPBio_003286 COC1=CC(=O)OC1(O)C(=C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E09 compound treatment -0.255 -0.43328 -0.3768 -0.276 -0.50237 -0.4296 -0.178 -0.38881 -0.3428 -0.6635 -0.9957 2060144 BSPBio_003287 COc1cccc(c1)c2cc(=O)c3cc(OC)ccc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E10 compound treatment 0.534 0.35572 0.3094 0.114 -0.11237 -0.0961 0.519 0.30819 0.2717 0.28 0.6622 1506 BSPBio_003288 OCc1cc(=O)c(O)co1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E11 compound treatment -2.704 -2.8823 -2.5068 -2.553 -2.7794 -2.377 -2.599 -2.8098 -2.4774 -4.2499 -0.9997 2060456 BSPBio_003289 C[C@@H]1CC(Cl)CC[C@H]1C(=O)OC(C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E12 compound treatment 0.699 0.52072 0.4529 0.906 0.67963 0.5812 0.631 0.42019 0.3705 0.8109 0.9833 2060349 BSPBio_003290 CCC[C@H]1CC2=C(C[C@@H](CC)CC3=C1C(=O)OC3=O)C(=O)OC2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E13 compound treatment -1.238 -1.4163 -1.2318 -0.957 -1.1834 -1.012 -1.085 -1.2958 -1.1425 -1.9551 -0.9968 907120 BSPBio_003291 CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E14 compound treatment 0.044 -0.13428 -0.1168 -0.304 -0.53037 -0.4536 -0.196 -0.40681 -0.3587 -0.5364 -0.9092 1001994 BSPBio_003292 C[C@@H](N)[C@@H](O)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E15 compound treatment 0.304 0.12572 0.1093 -0.097 -0.32337 -0.2766 -0.073 -0.28381 -0.2502 -0.241 -0.6201 2060459 BSPBio_003293 OC[C@H]1OC2[C@@H](Oc3nc(=N)ccn23)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E16 compound treatment -0.686 -0.86428 -0.7517 -2.351 -2.5774 -2.2042 -1.929 -2.1398 -1.8866 -2.7958 -0.9328 1393 BSPBio_003294 CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E17 compound treatment 0.349 0.17072 0.1485 0.295 0.06863 0.0587 0.558 0.34719 0.3061 0.2963 0.8584 2060471 BSPBio_003295 C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]3C(=CC(=O)C3=C(C)C[C@@H]2O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E18 compound treatment -0.294 -0.47228 -0.4107 -0.344 -0.57037 -0.4878 0.073 -0.13781 -0.1215 -0.5889 -0.9072 1190 BSPBio_003296 Nc1c2C(O)CCCc2nc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E19 compound treatment -0.068 -0.24628 -0.2142 0.133 -0.09337 -0.0799 0.341 0.13019 0.1148 -0.1035 -0.4046 3474314 BSPBio_003297 CN1CCCCC1C(=O)Nc2c(C)cccc2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E20 compound treatment -0.355 -0.53328 -0.4638 -0.271 -0.49737 -0.4254 0.054 -0.15681 -0.1383 -0.5932 -0.9206 1516 BSPBio_003298 Nc1c2CCCCc2nc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E21 compound treatment -0.734 -0.91228 -0.7934 0.052 -0.17437 -0.1491 -0.614 -0.82481 -0.7272 -0.964 -0.8872 1001314 BSPBio_003299 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E22 compound treatment -1.012 -1.1903 -1.0352 -1.65 -1.8764 -1.6047 -0.845 -1.0558 -0.9309 -2.0616 -0.9704 3172849 BSPBio_003300 CN1CCC[C@H]1c2cccnc2.OC(C(O)C(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E23 mock treatment -0.238 -0.41628 -0.362 -0.194 -0.42037 -0.3595 -0.262 -0.47281 -0.4169 -0.6573 -0.9976 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 E24 mock treatment -0.465 -0.64328 -0.5595 -0.257 -0.48337 -0.4134 -0.009 -0.21981 -0.1938 -0.6736 -0.9328 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F01 mock treatment 0.928 0.74972 0.652 0.653 0.42663 0.3649 0.574 0.36319 0.3202 0.772 0.9497 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F02 mock treatment 0.621 0.44272 0.385 0.027 -0.19937 -0.1705 0.305 0.094193 0.083 0.1718 0.4003 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F03 compound treatment -0.791 -0.96928 -0.843 -0.659 -0.88537 -0.7572 -0.89 -1.1008 -0.9706 -1.4842 -0.9948 1573 BSPBio_003301 CCCC(C)C1(CC)C(=O)NC(=NC1=O)S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F04 compound treatment 1.529 1.3507 0.9386 1.235 1.0086 0.7755 2.354 2.1432 1.1541 1.6559 0.9871 1008 BSPBio_003302 OC1CCCCC1N2CCC(CC2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F05 compound treatment -0.835 -1.0133 -0.8813 -1.436 -1.6624 -1.4217 -1.06 -1.2708 -1.1204 -1.9765 -0.9817 1570 BSPBio_003303 CCCC(C)C1(CC=C)C(=O)NC(=NC1=O)S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F06 compound treatment -0.167 -0.34528 -0.3003 0.45 0.22363 0.1913 0.215 0.004193 0.0037 -0.0608 -0.1708 3474312 BSPBio_003304 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F07 compound treatment -0.124 -0.30228 -0.2629 0.237 0.01063 0.0091 0.595 0.38419 0.3387 0.049 0.1143 1572 BSPBio_003305 CCCC(C)C1(CC)C(=O)NC(=NC1=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F08 compound treatment -0.4 -0.57828 -0.5029 -0.521 -0.74737 -0.6392 -0.812 -1.0228 -0.9018 -1.18 -0.9717 2069347 BSPBio_003306 CCC1(Cc2ccccc2O1)C3=NCCN3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F09 compound treatment 0.086 -0.092282 -0.0803 0.474 0.24763 0.2118 -0.573 -0.78381 -0.6911 -0.3231 -0.4442 3055245 BSPBio_003307 CCC[C@@H]1CCCCN1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F10 compound treatment -1.312 -1.4903 -1.2961 -0.898 -1.1244 -0.9616 -1.403 -1.6138 -1.4229 -2.125 -0.9877 2118912 BSPBio_003308 Oc1ccc(/C=C/C(=O)c2ccccc2O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F11 compound treatment -0.36 -0.53828 -0.4682 0.055 -0.17137 -0.1466 -0.109 -0.31981 -0.282 -0.5177 -0.915 1304 BSPBio_003309 ClC1=C(Cl)C2(Cl)C3C4CC(C5OC54)C3C1(Cl)C2(Cl)Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F12 compound treatment -0.423 -0.60128 -0.5229 -0.428 -0.65437 -0.5596 -0.915 -1.1258 -0.9926 -1.1981 -0.9556 1014978 BSPBio_003310 OCC(O)C(O)C(O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F13 compound treatment 0.008 -0.17028 -0.1481 0.23 0.00363 0.0031 -0.073 -0.28381 -0.2502 -0.2282 -0.7847 2069281 BSPBio_003311 C[C@@]12CCC3C(CCc4cc(OC(=O)c5ccccc5)ccc34)C2CCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F14 compound treatment 0.391 0.21272 0.185 -0.294 -0.52037 -0.445 -0.161 -0.37181 -0.3278 -0.3394 -0.5823 1003115 BSPBio_003312 COc1cc(cc(OC)c1O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F15 compound treatment 1.8 1.6217 1.0227 1.762 1.5356 0.9648 2.33 2.1192 1.1489 1.8108 0.9973 2060499 BSPBio_003313 OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(oc3c2)c4ccc(O)cc4)[C@H](O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F16 compound treatment 0.173 -0.0052825 -0.0046 0.826 0.59963 0.5128 0.807 0.59619 0.5257 0.5969 0.8128 3104621 BSPBio_003314 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@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C1)[C@H]2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F17 compound treatment -0.325 -0.50328 -0.4377 0.414 0.18763 0.1605 0.264 0.053193 0.0469 -0.133 -0.2838 1010 BSPBio_003315 COc1ccc(CN(CCN(C)C)c2ncccn2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F18 compound treatment 0.093 -0.085282 -0.0742 0.703 0.47663 0.4076 0.328 0.11719 0.1033 0.2522 0.5906 1113 BSPBio_003316 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(=O)O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F19 compound treatment -0.685 -0.86328 -0.7508 -0.778 -1.0044 -0.859 -0.624 -0.83481 -0.736 -1.3543 -0.9976 3177324 BSPBio_003317 C[C@@]12CC(=O)C3C(CC[C@@H]4C[C@H](O)CC[C@@]43C)C2CC[C@]1(O)C(=O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F20 compound treatment 1.588 1.4097 0.9583 0.198 -0.02837 -0.0243 1.052 0.84119 0.7236 0.957 0.7968 774 BSPBio_003318 OC(=O)C1=CCNCC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F21 compound treatment 1.059 0.88072 0.7449 0.977 0.75063 0.642 0.523 0.31219 0.2753 0.9596 0.9397 2069306 BSPBio_003319 C[C@@]12CCC3C(CCC4=CC(=O)C=C[C@]34C)C2CCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F22 compound treatment -0.115 -0.29328 -0.2551 -0.698 -0.92437 -0.7905 -0.312 -0.52281 -0.4609 -0.8698 -0.9156 3081181 BSPBio_003320 C[C@H]1CCC2=C1C[C@@H](CC[C@@H]2C)C(C)(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F23 mock treatment -0.438 -0.61628 -0.536 0.359 0.13263 0.1134 0.315 0.10419 0.0919 -0.1909 -0.3437 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 F24 mock treatment -0.67 -0.84828 -0.7378 -0.008 -0.23437 -0.2004 -1.263 -1.4738 -1.2994 -1.2919 -0.8569 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G01 mock treatment -0.156 -0.33428 -0.2907 -0.098 -0.32437 -0.2774 0.143 -0.067807 -0.0598 -0.3625 -0.8923 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G02 mock treatment 0.303 0.12472 0.1085 0.46 0.23363 0.1998 0.565 0.35419 0.3123 0.3583 0.9275 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G03 compound treatment 0.636 0.45772 0.3981 0.22 -0.00637 -0.0054 1.01 0.79919 0.7013 0.6316 0.7832 2060476 BSPBio_003321 C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G04 compound treatment -0.34 -0.51828 -0.4508 0.955 0.72863 0.6231 -0.177 -0.38781 -0.3419 -0.0979 -0.1163 718 BSPBio_003322 Cn1c(=O)n(C)c2ncn(CCO)c2c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G05 compound treatment 1.629 1.4507 0.9715 1.729 1.5026 0.9549 1.809 1.5982 1.0186 1.7003 0.9996 1089854 BSPBio_003323 Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G06 compound treatment 1.721 1.5427 0.9998 1.786 1.5596 0.9718 1.174 0.96319 0.784 1.5909 0.9946 806 BSPBio_003324 OC(=O)C1CCCNC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G07 compound treatment -0.288 -0.46628 -0.4055 -0.315 -0.54137 -0.463 -0.218 -0.42881 -0.3781 -0.7197 -0.9964 1765 BSPBio_003325 CC1(C)NC(=O)N(C1=O)c2ccc([N+](=O)[O-])c(c2)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G08 compound treatment 0.333 0.15472 0.1346 1.692 1.4656 0.9436 1.217 1.0062 0.8038 1.0865 0.8715 1055442 BSPBio_003326 Nc1nc(O)c2nc(cnc2n1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G09 compound treatment 0.09 -0.088282 -0.0768 -0.094 -0.32037 -0.274 0.3 0.089193 0.0786 -0.1571 -0.5322 1013144 BSPBio_003327 O=C1OC(=O)C2C3CCC(O3)C21 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G10 compound treatment 0.147 -0.031282 -0.0272 -0.159 -0.38537 -0.3296 0.026 -0.18481 -0.1629 -0.3001 -0.8139 1464728 BSPBio_003328 Cn1c(=O)[nH]c2nc[nH]c2c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G11 compound treatment -0.937 -1.1153 -0.97 -0.978 -1.2044 -1.03 -0.674 -0.88481 -0.7801 -1.6051 -0.9935 1734308 BSPBio_003329 Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G12 compound treatment -0.046 -0.22428 -0.1951 -0.082 -0.30837 -0.2637 0.38 0.16919 0.1492 -0.1788 -0.4961 370 BSPBio_003330 O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G13 compound treatment 0.431 0.25272 0.2198 0.488 0.26163 0.2238 0.038 -0.17281 -0.1524 0.1681 0.4821 3059440 BSPBio_003331 OC(=O)C1CC(CN2CCCCC12)[C@@H]3CCCCN3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G14 compound treatment 0.071 -0.10728 -0.0933 0.219 -0.00737 -0.0063 0.497 0.28619 0.2523 0.0882 0.3277 1049467 BSPBio_003332 COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G15 compound treatment 0.962 0.78372 0.6816 0.961 0.73463 0.6283 1.243 1.0322 0.8154 1.227 0.9939 1307902 BSPBio_003333 CN1CCCCC1c2ccc(nc2)c3cccnc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G16 compound treatment 1.237 1.0587 0.8271 0.769 0.54263 0.4641 0.85 0.63919 0.5636 1.0708 0.9707 986 BSPBio_003334 CN1CC(=O)NC1=N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G17 compound treatment -0.446 -0.62428 -0.5429 0.378 0.15163 0.1297 0.478 0.26719 0.2356 -0.1026 -0.1693 1216977 BSPBio_003335 CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G18 compound treatment 0.014 -0.16428 -0.1429 0.373 0.14663 0.1254 0.185 -0.025807 -0.0228 -0.0232 -0.1213 1029490 BSPBio_003336 COc1cc(O)c(C)c(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G19 compound treatment -0.583 -0.76128 -0.6621 -0.349 -0.57537 -0.4921 -0.528 -0.73881 -0.6514 -1.0424 -0.9918 2060489 BSPBio_003337 C/C=C(/C)\C(=O)O[C@@H]1Cc2c(OC1(C)C)ccc3ccc(=O)oc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G20 compound treatment 0.523 0.34472 0.2998 -0.131 -0.35737 -0.3056 -0.033 -0.24381 -0.215 -0.1275 -0.2661 1060118 BSPBio_003338 COc1cc(OC)c2c(=O)c(OC)c(oc2c1)c3ccc(OC)c(OC)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G21 compound treatment -0.375 -0.55328 -0.4812 0.007 -0.21937 -0.1876 0.599 0.38819 0.3423 -0.1885 -0.3043 2060490 BSPBio_003339 C/C=C(\C)/C(=O)O[C@H]1[C@@H](OC(=O)C)C(C)(C)Oc2ccc3ccc(=O)oc3c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G22 compound treatment 0.559 0.38072 0.3311 0.853 0.62663 0.5359 0.91 0.69919 0.6165 0.8565 0.9717 1024489 BSPBio_003340 Cc1cc(O)cc(=O)o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G23 mock treatment 0.178 -2.8248E-4 -2.0E-4 -0.163 -0.38937 -0.333 -0.21 -0.42081 -0.371 -0.4066 -0.8156 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 G24 mock treatment -0.165 -0.34328 -0.2986 0.208 -0.01837 -0.0157 0.182 -0.028807 -0.0254 -0.1961 -0.6536 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H01 mock treatment 0.488 0.30972 0.2694 0.904 0.67763 0.5795 1.333 1.1222 0.8538 0.983 0.9218 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H02 mock treatment -1.093 -1.2713 -1.1056 -0.474 -0.70037 -0.599 -0.571 -0.78181 -0.6893 -1.3821 -0.9638 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H03 compound treatment 0.724 0.54572 0.4746 0.303 0.07663 0.0655 0.422 0.21119 0.1862 0.4194 0.8158 749 BSPBio_003341 NC(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H04 compound treatment -0.702 -0.88028 -0.7656 -0.433 -0.65937 -0.5639 -0.334 -0.54481 -0.4803 -1.0449 -0.9809 1275 BSPBio_003342 CC(=O)NCCc1c[nH]c2ccc(O)cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H05 compound treatment 1.756 1.5777 1.0101 1.458 1.2316 0.8647 1.324 1.1132 0.8501 1.5732 0.9969 3046992 BSPBio_003343 CO[C@]12[C@@H]3NC3CN2C4=C([C@@H]1COC(=O)N)C(=O)C(=C(C)C4=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H06 compound treatment 0.494 0.31572 0.2746 0.915 0.68863 0.5889 1.496 1.2852 0.9167 1.0278 0.9147 757 BSPBio_003344 OC(=O)c1cn(C2CC2)c3cc(N4CCNCC4)c(F)cc3c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H07 compound treatment 0.106 -0.072282 -0.0629 -0.145 -0.37137 -0.3176 -0.027 -0.23781 -0.2097 -0.3407 -0.8833 1000009 BSPBio_003345 C/C(=C\C=C\C(=C/C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H08 compound treatment 0.17 -0.0082825 -0.0072 0.056 -0.17037 -0.1457 0.454 0.24319 0.2144 0.0355 0.1369 1607 BSPBio_003346 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H09 compound treatment -0.802 -0.98028 -0.8526 -0.703 -0.92937 -0.7948 -0.532 -0.74281 -0.6549 -1.3292 -0.9942 3177651 BSPBio_003347 CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2[C@@H](C[C@@H]3CCC[C@@H]32)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H10 compound treatment -0.144 -0.32228 -0.2803 -0.138 -0.36437 -0.3116 -0.295 -0.50581 -0.446 -0.5992 -0.9791 839 BSPBio_003348 Nc1nc2n(COCCO)cnc2c(=O)[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H11 compound treatment -0.52 -0.69828 -0.6073 0.44 0.21363 0.1827 -0.444 -0.65481 -0.5773 -0.5785 -0.6745 2060352 BSPBio_003349 O=C(O[C@H]1Cc2c(OC(=O)c3ccccc3)cc(OC(=O)c4ccccc4)cc2O[C@@H]1c5ccc(OC(=O)c6ccccc6)c(OC(=O)c7ccccc7)c5)c8ccccc8 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H12 compound treatment -0.068 -0.24628 -0.2142 -0.309 -0.53537 -0.4579 0.028 -0.18281 -0.1612 -0.4811 -0.9067 3055308 BSPBio_003350 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H13 compound treatment 1.714 1.5357 0.9977 2.139 1.9126 1.0639 1.649 1.4382 0.9693 1.7499 0.9992 2060100 BSPBio_003351 OC(=O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H14 compound treatment 0.369 0.19072 0.1659 0.126 -0.10037 -0.0858 0.03 -0.18081 -0.1594 -0.0458 -0.1867 1380 BSPBio_003352 NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H15 compound treatment 2.122 1.9437 1.1052 2.374 2.1476 1.1154 2.045 1.8342 1.0827 1.9072 0.9999 3173763 BSPBio_003353 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H16 compound treatment 0.614 0.43572 0.3789 1.049 0.82263 0.6874 -0.157 -0.36781 -0.3243 0.4284 0.5045 2080198 BSPBio_003354 CC(=O)C1=C(O)C2C3C(Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H17 compound treatment 0.175 -0.0032825 -0.0029 -0.274 -0.50037 -0.4279 0.225 0.014193 0.0125 -0.2415 -0.5641 2060377 BSPBio_003355 COc1c(ccc2OC(C)(C)CCc12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H18 compound treatment -0.518 -0.69628 -0.6056 -0.7 -0.92637 -0.7923 -0.654 -0.86481 -0.7625 -1.2473 -0.9936 1537 BSPBio_003356 NC(Cc1ccc(F)cc1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H19 compound treatment -1.179 -1.3573 -1.1804 -1.453 -1.6794 -1.4362 -1.538 -1.7488 -1.5419 -2.401 -0.9941 2060217 BSPBio_003357 COc1c(ccc2OC(C)(C)CCc12)C3COc4cc5OC(C)(C)C(O)Cc5cc4C3=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H20 compound treatment -0.073 -0.25128 -0.2185 0.346 0.11963 0.1023 0.222 0.011193 0.0099 -0.0614 -0.2543 1672652 BSPBio_003358 COc1ccc(cc1)c2cc(=O)c3ccc(OC)cc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H21 compound treatment 2.339 2.1607 1.1526 1.047 0.82063 0.6864 3.738 3.5272 1.3682 1.8516 0.9664 2060169 BSPBio_003359 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4c5c(O)c(O)c(O)cc5[C@H]6Oc7cc(O)cc(O)c7C[C@H]6OC(=O)c8cc(O)c(O)c(O)c8 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H22 compound treatment 0.071 -0.10728 -0.0933 -0.179 -0.40537 -0.3467 -0.234 -0.44481 -0.3922 -0.4805 -0.9036 790507 BSPBio_003360 OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H23 mock treatment 0.237 0.058718 0.0511 -0.138 -0.36437 -0.3116 0.044 -0.16681 -0.1471 -0.2353 -0.6756 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 H24 mock treatment -0.022 -0.20028 -0.1742 -0.255 -0.48137 -0.4117 0.239 0.028193 0.0249 -0.3239 -0.7235 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I01 mock treatment -0.323 -0.50128 -0.436 -0.321 -0.54737 -0.4681 -0.359 -0.56981 -0.5024 -0.812 -0.9983 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I02 mock treatment 0.297 0.11872 0.1033 0.167 -0.05937 -0.0508 0.337 0.12619 0.1113 0.0945 0.5906 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I03 compound treatment 0.913 0.73472 0.639 1.183 0.95663 0.7523 1.17 0.95919 0.7821 1.2548 0.9964 2060491 BSPBio_003361 CC(C)CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I04 compound treatment 0.4 0.22172 0.1928 1.459 1.2326 0.8651 1.388 1.1772 0.8759 1.1165 0.896 2060467 BSPBio_003362 COc1ccc2C(=O)/C(=C\c3ccc(OC)c(OC)c3)/COc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I05 compound treatment 0.12 -0.058282 -0.0507 0.076 -0.15037 -0.1286 -0.112 -0.32281 -0.2846 -0.2678 -0.8465 3055383 BSPBio_003363 CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I06 compound treatment -0.635 -0.81328 -0.7073 -0.742 -0.96837 -0.8282 -0.698 -0.90881 -0.8013 -1.3491 -0.9978 2060448 BSPBio_003364 COc1ccc2[C@H](O)[C@H](Cc3ccc(OC)c(OC)c3)COc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I07 compound treatment 0.851 0.67272 0.5851 1.279 1.0526 0.7944 1.198 0.98719 0.7951 1.2555 0.9908 3055445 BSPBio_003365 CC(=O)OC(C)(C)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I08 compound treatment -0.211 -0.38928 -0.3386 0.2 -0.02637 -0.0226 0.041 -0.16981 -0.1497 -0.2949 -0.7952 2060258 BSPBio_003366 CC(=O)O[C@H]1Cc2c(OC(=O)C)cc(OC(=O)C)cc2O[C@@H]1c3ccc(OC(=O)C)c(OC(=O)C)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I09 compound treatment -0.59 -0.76828 -0.6682 0.04 -0.18637 -0.1594 -0.161 -0.37181 -0.3278 -0.6671 -0.8764 2060501 BSPBio_003367 CC(C)(OC(=O)c1ccccc1)[C@@H]2Cc3cc4ccc(=O)oc4cc3O2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I10 compound treatment 0.092 -0.086282 -0.075 -0.295 -0.52137 -0.4459 0.55 0.33919 0.2991 -0.1281 -0.2363 2060260 BSPBio_003368 COc1ccc(cc1)C2CC(=O)c3ccc(OC)cc3O2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I11 compound treatment -0.883 -1.0613 -0.923 -1.197 -1.4234 -1.2173 -0.729 -0.93981 -0.8286 -1.7141 -0.9863 1023016 BSPBio_003369 COc1ccc2ccc(=O)oc2c1CC=C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I12 compound treatment -1.165 -1.3433 -1.1683 -1.406 -1.6324 -1.396 -1.118 -1.3288 -1.1716 -2.1569 -0.9964 2060417 BSPBio_003370 CC(=C)C1Cc2c(O1)ccc(C(=O)O)c2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I13 compound treatment 1.185 1.0067 0.8044 0.927 0.70063 0.5992 0.346 0.13519 0.1192 0.8792 0.8704 1296906 BSPBio_003371 COc1ccc(C(=O)CC(=O)O)c2OC(C)(C)C=Cc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I14 compound treatment 0.627 0.44872 0.3903 -0.366 -0.59237 -0.5066 -0.92 -1.1308 -0.997 -0.6428 -0.5427 791 BSPBio_003372 CC(C)Oc1ccc2c(=O)cc(oc2c1)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I15 compound treatment 0.341 0.16272 0.1415 0.169 -0.05737 -0.0491 6.169 5.9582 1.5598 0.9539 0.6088 1204574 BSPBio_003373 COc1c(oc2cc3oc(=O)ccc3cc12)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I16 compound treatment -0.518 -0.69628 -0.6056 -0.734 -0.96037 -0.8213 -0.5 -0.71081 -0.6267 -1.1856 -0.9901 2069329 BSPBio_003374 COc1cc(O)c2c(=O)cc(oc2c1)c3ccc(OC)c(c3)c4c(O)cc(O)c5c(=O)cc(oc45)c6ccc(O)cc6 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I17 compound treatment -1.663 -1.8413 -1.6014 -2.026 -2.2524 -1.9263 -2.593 -2.8038 -2.4721 -3.4639 -0.9842 1095093 BSPBio_003375 CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I18 compound treatment 0.978 0.79972 0.6955 0.964 0.73763 0.6308 1.1 0.88919 0.7481 1.1977 0.9976 1192 BSPBio_003376 Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I19 compound treatment 3.848 3.6697 1.3739 3.348 3.1216 1.2743 3.12 2.9092 1.2886 2.2729 0.9994 1091368 BSPBio_003377 CNc1ccccc1C(=O)N2CCc3c([nH]c4ccccc34)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I20 compound treatment 0.069 -0.10928 -0.095 0.649 0.42263 0.3614 1.028 0.81719 0.711 0.5643 0.7025 1175 BSPBio_003378 Nc1ccc(cc1)S(=O)(=O)Nc2nccs2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I21 compound treatment 0.524 0.34572 0.3007 1.056 0.82963 0.691 0.387 0.17619 0.1553 0.6622 0.8607 2321 BSPBio_003379 COc1ccc2CC3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I22 compound treatment 0.608 0.42972 0.3737 0.394 0.16763 0.1434 0.361 0.15019 0.1324 0.375 0.8894 960 BSPBio_003380 C1N2CN3CN1CN(C2)C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I23 mock treatment -0.325 -0.50328 -0.4377 -0.199 -0.42537 -0.3638 -0.293 -0.50381 -0.4442 -0.7192 -0.9962 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 I24 mock treatment -0.569 -0.74728 -0.6499 -0.621 -0.84737 -0.7247 -0.697 -0.90781 -0.8004 -1.2557 -0.9964 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J01 mock treatment 1.009 0.83072 0.7194 1.008 0.78163 0.6659 0.848 0.63719 0.5618 1.1242 0.995 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J02 mock treatment 0.713 0.53472 0.4651 0.398 0.17163 0.1468 0.288 0.077193 0.0681 0.3925 0.7972 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J03 compound treatment 1.591 1.4127 0.9592 1.195 0.96863 0.7577 1.56 1.3492 0.9394 1.5337 0.9948 3045136 BSPBio_003381 CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)C(CCC3C[C@@H](O)CC(=O)O3)[C@@H]12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J04 compound treatment 0.912 0.73372 0.6381 0.725 0.49863 0.4264 1.286 1.0752 0.8341 1.0962 0.9671 2060354 BSPBio_003382 COc1ccc(cc1)c2coc3cc(OC(=O)C)cc(OC(=O)C)c3c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J05 compound treatment 0.61 0.43172 0.3755 0.37 0.14363 0.1228 0.655 0.44419 0.3916 0.5138 0.9237 2060359 BSPBio_003383 COc1ccc(cc1)c2c(O)c3c(OC)c4C=CC(C)(C)Oc4cc3oc2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J06 compound treatment -0.545 -0.72328 -0.629 0.035 -0.19137 -0.1637 0.324 0.11319 0.0998 -0.4001 -0.6083 360 BSPBio_003384 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J07 compound treatment 0.025 -0.15328 -0.1333 -0.421 -0.64737 -0.5536 0.028 -0.18281 -0.1612 -0.4897 -0.8274 2060284 BSPBio_003385 COc1cc(OC)c(c(OC)c1)c2c(OC)cc(OC)cc2OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J08 compound treatment 0.31 0.13172 0.1146 0.325 0.09863 0.0844 0.631 0.42019 0.3705 0.3287 0.8284 3077174 BSPBio_003386 CC(=O)Oc1ccc(cc1)c2cc(=O)c3c(OC(=O)C)cc(OC(=O)C)cc3o2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J09 compound treatment -1.195 -1.3733 -1.1944 -1.204 -1.4304 -1.2233 -1.026 -1.2368 -1.0905 -2.0254 -0.9988 2060302 BSPBio_003387 CC(C)CCC[C@@H](C)CCC[C@@H](C)CC/C(=C/CO)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J10 compound treatment -0.424 -0.60228 -0.5238 -0.737 -0.96337 -0.8239 -0.206 -0.41681 -0.3675 -0.9903 -0.9493 1013706 BSPBio_003388 O=c1c2ccccc2oc3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J11 compound treatment 2.221 2.0427 1.1275 2.414 2.1876 1.1235 3.148 2.9372 1.2926 2.046 0.9978 907381 BSPBio_003389 CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)/C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J12 compound treatment -0.867 -1.0453 -0.9091 0.22 -0.00637 -0.0054 -0.429 -0.63981 -0.5641 -0.8537 -0.7979 3077175 BSPBio_003390 COc1ccc2C(=O)/C(=C\c3ccc(O)c(O)c3)/COc2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J13 compound treatment 0.4 0.22172 0.1928 0.563 0.33663 0.2879 0.412 0.20119 0.1774 0.38 0.9761 1461 BSPBio_003391 CN1CCCN=C1COC(=O)C(O)(C2CCCCC2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J14 compound treatment 0.35 0.17172 0.1493 0.067 -0.15937 -0.1363 0.358 0.14719 0.1298 0.0825 0.3432 1045 BSPBio_003392 C[C@@H]1CC2C3C[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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J15 compound treatment 2.685 2.5067 1.2176 2.554 2.3276 1.1507 2.118 1.9072 1.1007 2.0028 0.9991 3080396 BSPBio_003393 CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J16 compound treatment -0.65 -0.82828 -0.7204 -0.686 -0.91237 -0.7803 -0.386 -0.59681 -0.5262 -1.1702 -0.9874 1000323 BSPBio_003394 N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J17 compound treatment 0.873 0.69472 0.6042 0.986 0.75963 0.6497 0.779 0.56819 0.501 1.0131 0.9944 1095029 BSPBio_003395 CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J18 compound treatment -0.442 -0.62028 -0.5395 -0.712 -0.93837 -0.8025 -0.033 -0.24381 -0.215 -0.8989 -0.9074 810 BSPBio_003396 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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J19 compound treatment -0.453 -0.63128 -0.549 -0.791 -1.0174 -0.8701 -0.071 -0.28181 -0.2485 -0.9628 -0.9097 3176939 BSPBio_003397 ClCC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J20 compound treatment 0.583 0.40472 0.352 -0.202 -0.42837 -0.3664 0.299 0.088193 0.0778 0.0366 0.0712 3198426 BSPBio_003398 NCC(CC(=O)O)c1ccc(Cl)s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J21 compound treatment 0.557 0.37872 0.3294 0.791 0.56463 0.4829 -0.089 -0.29981 -0.2643 0.3163 0.4931 3079212 BSPBio_003399 NCCCN.OC(C(O)C(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J22 compound treatment 1.094 0.91572 0.7621 1.204 0.97763 0.7618 1.506 1.2952 0.9204 1.4112 0.9958 1450 BSPBio_003400 NCCc1c[nH]c2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J23 mock treatment -0.436 -0.61428 -0.5342 0.342 0.11563 0.0989 -0.459 -0.66981 -0.5906 -0.5923 -0.7381 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 J24 mock treatment -1.054 -1.2323 -1.0717 0.135 -0.09137 -0.0781 -1.4 -1.6108 -1.4202 -1.4838 -0.8332 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K01 mock treatment -0.272 -0.45028 -0.3916 0.398 0.17163 0.1468 0.285 0.074193 0.0654 -0.1036 -0.2447 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K02 mock treatment 1.115 0.93672 0.7721 0.795 0.56863 0.4863 0.83 0.61919 0.5459 1.0418 0.9797 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K03 compound treatment 0.01 -0.16828 -0.1464 0.031 -0.19537 -0.1671 -0.406 -0.61681 -0.5438 -0.4949 -0.8425 3172984 BSPBio_003401 COC(=O)[C@]1(C)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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K04 compound treatment 1.073 0.89472 0.7518 0.388 0.16163 0.1382 1.046 0.83519 0.7205 0.9299 0.8852 912 BSPBio_003402 CCCc1cc(=O)[nH]c(=S)[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K05 compound treatment 0.32 0.14172 0.1233 0.171 -0.05537 -0.0474 0.068 -0.14281 -0.1259 -0.0289 -0.1583 3173234 BSPBio_003403 Cn1c(=O)[nH]c(=O)c2nc[nH]c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K06 compound treatment -1.372 -1.5503 -1.3483 -1.22 -1.4464 -1.237 -1.172 -1.3828 -1.2192 -2.1965 -0.999 967 BSPBio_003404 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)/C=C/C=C(\C)/C=C/C2=C(C)CCCC2(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K07 compound treatment -0.595 -0.77328 -0.6725 -0.354 -0.58037 -0.4963 -1.085 -1.2958 -1.1425 -1.3345 -0.9427 1001642 BSPBio_003405 OC[C@H]1OC(C[C@@H]1O)n2cc(c(=O)[nH]c2=O)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K08 compound treatment 3.044 2.8657 1.2744 1.973 1.7466 1.0231 3.011 2.8002 1.2722 2.061 0.9951 471 BSPBio_003406 CCCC(CCC)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K09 compound treatment 1.169 0.99072 0.7972 2.788 2.5616 1.1919 1.935 1.7242 1.054 1.757 0.9872 1015899 BSPBio_003407 NCC(=O)CCC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K10 compound treatment -1.537 -1.7153 -1.4918 -1.272 -1.4984 -1.2814 -1.467 -1.6778 -1.4793 -2.4552 -0.9977 2060105 BSPBio_003408 CC1(C)Oc2cc3occ(c4ccc5OCOc5c4)c(=O)c3c(O)c2C=C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K11 compound treatment 1.767 1.5887 1.0133 1.912 1.6856 1.007 0.878 0.66719 0.5883 1.5061 0.9748 907463 BSPBio_003409 Cc1nc2ccccn2c(=O)c1CCN3CCC(CC3)C(=O)c4ccc(F)cc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K12 compound treatment 2.183 2.0047 1.1191 1.714 1.4876 0.9503 4.973 4.7622 1.4826 2.0508 0.9829 1213 BSPBio_003410 CNCCc1ccccn1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K13 compound treatment 0.049 -0.12928 -0.1124 0.074 -0.15237 -0.1303 0.493 0.28219 0.2488 0.0035 0.0116 831758 BSPBio_003411 Oc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K14 compound treatment 1.464 1.2857 0.9159 0.305 0.07863 0.0672 -0.029 -0.23981 -0.2114 0.4455 0.4728 89599 BSPBio_003412 OC(=O)c1cc(O)c2c(Cl)cc(Cl)cc2n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K15 compound treatment 1.573 1.3947 0.9533 2.109 1.8826 1.0568 0.808 0.59719 0.5265 1.4646 0.9651 2060386 BSPBio_003413 CCN1C[C@]2(C)CC[C@H](OC)[C@@]34C2[C@H](O)[C@]5(OCO[C@]65C[C@H](OC)[C@H]7C[C@]4(O)C6[C@H]7O)C13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K16 compound treatment 0.305 0.12672 0.1102 0.703 0.47663 0.4076 0.461 0.25019 0.2206 0.4263 0.8949 831 BSPBio_003414 Nc1nccs1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K17 compound treatment -0.797 -0.97528 -0.8482 -0.568 -0.79437 -0.6794 -0.141 -0.35181 -0.3102 -1.061 -0.9388 3055171 BSPBio_003415 COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CCc5c(C)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)C2C1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K18 compound treatment 0.707 0.52872 0.4598 0.821 0.59463 0.5085 0.674 0.46319 0.4084 0.7949 0.9961 1202 BSPBio_003416 COc1ccc2CN(C)CC[C@]34C=C[C@H](O)C[C@@H]4Oc1c23 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K19 compound treatment -0.391 -0.56928 -0.4951 -0.746 -0.97237 -0.8316 -0.594 -0.80481 -0.7096 -1.1757 -0.9796 4480 BSPBio_003417 CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K20 compound treatment 0.21 0.031718 0.0276 0.139 -0.08737 -0.0747 -0.081 -0.29181 -0.2573 -0.1758 -0.6526 3198647 BSPBio_003418 CC1(C)[C@H](O)C[C@H](O)[C@@]2(C)C1CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C=C43)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K21 compound treatment -0.356 -0.53428 -0.4647 0.689 0.46263 0.3957 0.254 0.043193 0.0381 -0.0179 -0.0292 1010201 BSPBio_003419 ClC1=C(Cl)C(=O)C(=C(Cl)C1=O)Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K22 compound treatment -0.551 -0.72928 -0.6343 -0.432 -0.65837 -0.5631 -0.623 -0.83381 -0.7352 -1.1157 -0.994 3045298 BSPBio_003420 C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K23 mock treatment -0.49 -0.66828 -0.5812 0.049 -0.17737 -0.1517 -0.696 -0.90681 -0.7995 -0.8847 -0.8847 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 K24 mock treatment 2.518 2.3397 1.1877 0.959 0.73263 0.6266 2.278 2.0672 1.1376 1.7043 0.9684 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L01 mock treatment 1.752 1.5737 1.0089 0.657 0.43063 0.3683 0.84 0.62919 0.5547 1.1154 0.9227 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L02 mock treatment 0.477 0.29872 0.2598 0.322 0.09563 0.0818 -0.538 -0.74881 -0.6602 -0.184 -0.2576 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L03 compound treatment 2.679 2.5007 1.2166 2.398 2.1716 1.1203 1.303 1.0922 0.8413 1.8349 0.9889 3079213 BSPBio_003421 N[C@@H](CCC(=O)N[C@@H](CCSC(CC(=O)O)C(=O)O)C(=O)NCC(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L04 compound treatment 0.51 0.33172 0.2885 0.622 0.39563 0.3384 0.303 0.092193 0.0813 0.4088 0.9045 1526 BSPBio_003422 CC1CCCC(C)N1NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L05 compound treatment 0.12 -0.058282 -0.0507 0.782 0.55563 0.4752 -0.254 -0.46481 -0.4098 0.0085 0.0135 3198431 BSPBio_003423 CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L06 compound treatment -0.736 -0.91428 -0.7952 -0.684 -0.91037 -0.7786 -0.421 -0.63181 -0.5571 -1.2302 -0.9885 1835 BSPBio_003424 CCCc1nn(C)c2c(=O)[nH]c(nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L07 compound treatment -0.209 -0.38728 -0.3368 -0.539 -0.76537 -0.6546 -0.636 -0.84681 -0.7466 -1.0034 -0.957 3198435 BSPBio_003425 N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L08 compound treatment -0.511 -0.68928 -0.5995 -0.529 -0.75537 -0.646 0.223 0.012193 0.0108 -0.7129 -0.8088 3173357 BSPBio_003426 CC(=C)[C@@H]1CC[C@@]2(CCC3[C@H](CCC4[C@@]3(C)CCC5C(C)(C)[C@H](O)CC[C@@]54C)C12)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L09 compound treatment 0.824 0.64572 0.5616 0.433 0.20663 0.1767 1.49 1.2792 0.9146 0.9543 0.8774 3198434 BSPBio_003427 NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L10 compound treatment -0.236 -0.41428 -0.3603 -0.277 -0.50337 -0.4305 -0.238 -0.44881 -0.3957 -0.685 -0.9974 1493 BSPBio_003428 CCC(=O)O[C@@]1([C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)CCl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L11 compound treatment 0.612 0.43372 0.3772 0.154 -0.07237 -0.0619 0.462 0.25119 0.2215 0.3099 0.7015 1000377 BSPBio_003429 CC(C)c1nc(nc(c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c2ccc(F)cc2)N(C)S(=O)(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L12 compound treatment -3.12 -3.2983 -2.8686 -0.857 -1.0834 -0.9265 -1.068 -1.2788 -1.1275 -2.8421 -0.8831 1431 BSPBio_003430 Clc1ccc(cc1)C(OCCN2CCCCC2)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L13 compound treatment -0.018 -0.19628 -0.1707 0.21 -0.01637 -0.014 -0.245 -0.45581 -0.4019 -0.3387 -0.7752 1032444 BSPBio_003431 CC(=O)Oc1c(C)cccc1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L14 compound treatment -0.412 -0.59028 -0.5134 -0.216 -0.44237 -0.3783 0.372 0.16119 0.1421 -0.4328 -0.6624 2060453 BSPBio_003432 Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L15 compound treatment 1.295 1.1167 0.8513 0.883 0.65663 0.5616 1.493 1.2822 0.9156 1.3444 0.9809 3079222 BSPBio_003433 CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(=O)C)c3c(=O)cc(oc3c2)c4ccc(OC(=O)C)cc4)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L16 compound treatment -0.477 -0.65528 -0.5699 -0.461 -0.68737 -0.5879 -0.324 -0.53481 -0.4715 -0.9407 -0.9956 1419 BSPBio_003434 NCCSSCCN 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L17 compound treatment 0.46 0.28172 0.245 0.46 0.23363 0.1998 0.031 -0.17981 -0.1585 0.1653 0.4673 3079224 BSPBio_003435 COC1=C(O)C(=O)c2c(O)c3c(O)c(oc3cc2C1=O)C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L18 compound treatment -0.195 -0.37328 -0.3246 -0.72 -0.94637 -0.8094 -0.361 -0.57181 -0.5042 -0.9458 -0.9389 1000697 BSPBio_003436 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)C(O[C@@H]4O[C@@H]5CO[C@H](OC5[C@H](O)[C@H]4O)c6cccs6)c7cc8OCOc8cc27 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L19 compound treatment -0.73 -0.90828 -0.7899 -0.61 -0.83637 -0.7153 -0.761 -0.97181 -0.8568 -1.3637 -0.9973 3078331 BSPBio_003437 OC(=O)c1cccc(O)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L20 compound treatment 0.297 0.11872 0.1033 0.243 0.01663 0.0142 1.221 1.0102 0.8056 0.5329 0.6561 2060442 BSPBio_003438 CCC(N)C(O)c1ccc(O)c(O)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L21 compound treatment 0.638 0.45972 0.3998 -0.051 -0.27737 -0.2372 0.91 0.69919 0.6165 0.4498 0.5826 1331 BSPBio_003439 CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L22 compound treatment -1.415 -1.5933 -1.3857 -0.347 -0.57337 -0.4904 -0.802 -1.0128 -0.893 -1.5987 -0.9295 1316 BSPBio_003440 CC(C)(C)NCC(O)c1ccccc1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L23 mock treatment -0.23 -0.40828 -0.3551 0.087 -0.13937 -0.1192 0.011 -0.19981 -0.1762 -0.3755 -0.9073 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 L24 mock treatment -0.139 -0.31728 -0.2759 -0.118 -0.34437 -0.2945 -0.271 -0.48181 -0.4248 -0.5746 -0.9806 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M01 mock treatment 0.183 0.0047175 0.0041 0.07 -0.15637 -0.1337 0.331 0.12019 0.106 -0.0137 -0.08 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M02 mock treatment 0.118 -0.060282 -0.0524 0.07 -0.15637 -0.1337 0.306 0.095193 0.0839 -0.059 -0.3548 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M03 compound treatment 0.762 0.58372 0.5077 1.009 0.78263 0.6664 0.905 0.69419 0.6121 1.0312 0.9939 2060483 BSPBio_003441 CC(=O)N[C@@H](CC(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M04 compound treatment 0.03 -0.14828 -0.129 -0.112 -0.33837 -0.2894 -0.253 -0.46381 -0.4089 -0.4776 -0.9233 944 BSPBio_003442 Nc1ccc(cc1)S(=O)(=O)Nc2ccnn2c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M05 compound treatment -0.128 -0.30628 -0.2664 -0.136 -0.36237 -0.3099 -0.536 -0.74681 -0.6584 -0.7129 -0.9199 907181 BSPBio_003443 NC(=N)NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M06 compound treatment 0.034 -0.14428 -0.1255 0.009 -0.21737 -0.1859 -0.054 -0.26481 -0.2335 -0.3146 -0.9717 1401 BSPBio_003444 CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M07 compound treatment -1.72 -1.8983 -1.651 -1.709 -1.9354 -1.6552 -1.264 -1.4748 -1.3003 -2.6595 -0.9942 3173242 BSPBio_003445 Nc1nc2cc(Cl)ccc2o1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M08 compound treatment -0.942 -1.1203 -0.9743 -0.99 -1.2164 -1.0403 -0.582 -0.79281 -0.699 -1.5667 -0.9869 930 BSPBio_003446 CC(CN1CCCCC1)C(=O)c2ccc(C)cc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M09 compound treatment 0.596 0.41772 0.3633 0.72 0.49363 0.4222 0.122 -0.088807 -0.0783 0.4083 0.7259 1002855 BSPBio_003447 CCC(C(=O)O)c1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M10 compound treatment 1.336 1.1577 0.8678 0.461 0.23463 0.2007 1.034 0.82319 0.7141 1.0292 0.9015 3173213 BSPBio_003448 COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)C(O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M11 compound treatment -1.061 -1.2393 -1.0778 -0.744 -0.97037 -0.8299 -0.808 -1.0188 -0.8983 -1.62 -0.9938 2060416 BSPBio_003449 Sc1nc2ccccc2s1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M12 compound treatment 1.008 0.82972 0.7189 1.191 0.96463 0.7559 0.879 0.66819 0.5891 1.1916 0.9946 1000122 BSPBio_003450 O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M13 compound treatment 0.214 0.035718 0.0311 0.517 0.29063 0.2486 0.597 0.38619 0.3405 0.358 0.847 1001451 BSPBio_003451 Cc1cc(C)cc(OCC2CNC(=O)O2)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M14 compound treatment 0.232 0.053718 0.0467 0.343 0.11663 0.0997 0.504 0.29319 0.2585 0.2338 0.8321 1462 BSPBio_003452 CC1C(CCC(C)(C)N1C)OC(=O)C(O)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M15 compound treatment 0.805 0.62672 0.5451 1.486 1.2596 0.8749 1.519 1.3082 0.925 1.3539 0.9775 3172732 BSPBio_003453 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)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M16 compound treatment 0.328 0.14972 0.1302 0.141 -0.08537 -0.073 -0.036 -0.24681 -0.2176 -0.0926 -0.3509 3177385 BSPBio_003454 CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M17 compound treatment -0.925 -1.1033 -0.9595 -1.599 -1.8254 -1.5611 -1.909 -2.1198 -1.869 -2.5344 -0.9683 2060378 BSPBio_003455 Oc1nc2cc(Cl)c(Cl)cc2nc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M18 compound treatment -0.385 -0.56328 -0.4899 -0.756 -0.98237 -0.8401 -0.477 -0.68781 -0.6064 -1.118 -0.9755 1302 BSPBio_003456 CC(C)CC1N2C(=O)[C@](NC(=O)C3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(OC2(O)[C@@H]7CCCN7C1=O)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M19 compound treatment 0.986 0.80772 0.7025 1.216 0.98963 0.7671 0.856 0.64519 0.5689 1.1769 0.9927 1001496 BSPBio_003457 NC(=O)N1c2ccccc2CC(=O)c3ccccc13 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M20 compound treatment -0.031 -0.20928 -0.182 0.077 -0.14937 -0.1277 -0.316 -0.52681 -0.4645 -0.447 -0.868 1000054 BSPBio_003458 CC(C)CC1NC(=O)C(CCCN)NC(=O)C(NC(=O)C2CCCN2C(=O)C(Cc3ccccc3)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(NC(=O)C4CCCN4C(=O)C(Cc5ccccc5)NC1=O)C(C)C)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M21 compound treatment 0.21 0.031718 0.0276 0.122 -0.10437 -0.0893 0.343 0.13219 0.1166 0.0317 0.2121 3059445 BSPBio_003459 CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M22 compound treatment 0.703 0.52472 0.4564 0.811 0.58463 0.5 0.588 0.37719 0.3326 0.7441 0.9867 1021 BSPBio_003460 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(CC[C@]45O)C6=CC(=O)OC6)C2)[C@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M23 mock treatment 0.144 -0.034282 -0.0298 0.0 -0.22637 -0.1936 -0.216 -0.42681 -0.3763 -0.3462 -0.8162 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 M24 mock treatment 0.064 -0.11428 -0.0994 0.016 -0.21037 -0.1799 0.018 -0.19281 -0.17 -0.2594 -0.9725 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N01 mock treatment 0.252 0.073718 0.0641 1.247 1.0206 0.7807 1.333 1.1222 0.8538 0.9807 0.8464 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N02 mock treatment 9.316 9.1377 1.6695 0.922 0.69563 0.5949 0.656 0.44519 0.3925 1.534 0.845 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N03 compound treatment 0.211 0.032718 0.0285 0.248 0.02163 0.0185 0.495 0.28419 0.2506 0.1718 0.6793 2269 BSPBio_003461 Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N04 compound treatment 0.435 0.25672 0.2233 0.34 0.11363 0.0972 0.722 0.51119 0.4507 0.4452 0.8691 3045655 BSPBio_003462 CC(=O)[C@@]1(O)CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5CC5[C@]4(C)C3CC[C@@]21C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N05 compound treatment 0.029 -0.14928 -0.1298 0.177 -0.04937 -0.0422 -0.071 -0.28181 -0.2485 -0.2428 -0.8564 2060255 BSPBio_003463 CC(=O)Oc1ccc(/C=C/c2cc(OC(=O)C)cc(OC(=O)C)c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N06 compound treatment -0.465 -0.64328 -0.5595 -0.33 -0.55637 -0.4758 -0.339 -0.54981 -0.4848 -0.8776 -0.9973 1510 BSPBio_003464 CN(C)CCN(Cc1cccs1)c2ccccn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N07 compound treatment 0.753 0.57472 0.4998 0.907 0.68063 0.5821 1.097 0.88619 0.7466 1.0557 0.9861 3103678 BSPBio_003465 N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)/NCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N08 compound treatment 0.472 0.29372 0.2554 0.243 0.01663 0.0142 0.434 0.22319 0.1968 0.2693 0.8344 2060303 BSPBio_003466 Cc1occc(=O)c1/C=C/O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N09 compound treatment -0.864 -1.0423 -0.9065 -0.034 -0.26037 -0.2227 -0.505 -0.71581 -0.6311 -1.0163 -0.902 1494 BSPBio_003467 C1CN(CCN1)c2ccc3ccccc3n2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N10 compound treatment -0.312 -0.49028 -0.4264 -0.14 -0.36637 -0.3133 -0.284 -0.49481 -0.4363 -0.679 -0.99 3060195 BSPBio_003468 COC(C)(C)CCC[C@H](C)C/C=C/C(=C/C(=O)OC(C)C)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N11 compound treatment 2.962 2.7837 1.2622 3.164 2.9376 1.2494 2.306 2.0952 1.1438 2.1105 0.9991 1002022 BSPBio_003469 NC(CCC(=O)O)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N12 compound treatment -1.864 -2.0423 -1.7762 -1.873 -2.0994 -1.7954 -2.044 -2.2548 -1.988 -3.2099 -0.9987 1489 BSPBio_003470 CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N13 compound treatment -0.517 -0.69528 -0.6047 -0.578 -0.80437 -0.6879 -0.678 -0.88881 -0.7836 -1.1987 -0.9945 2270 BSPBio_003471 CCCCOc1cc(CC2CNC(=O)N2)ccc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N14 compound treatment 0.087 -0.091282 -0.0794 0.07 -0.15637 -0.1337 0.194 -0.016807 -0.0148 -0.1316 -0.8424 1442 BSPBio_003472 CC(=O)NC1SCCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N15 compound treatment 0.877 0.69872 0.6077 0.919 0.69263 0.5924 0.566 0.35519 0.3132 0.8736 0.9658 3173760 BSPBio_003473 COc1cc2CCN(C)[C@@H]3Cc4cccc(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1OC)c32)cc67)c(O)c5)c4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N16 compound treatment 0.739 0.56072 0.4877 0.249 0.02263 0.0194 1.251 1.0402 0.8189 0.7655 0.803 1507 BSPBio_003474 CC(N)CCCC(C)(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N17 compound treatment 1.127 0.94872 0.7778 1.169 0.94263 0.7458 0.905 0.69419 0.6121 1.2331 0.995 417 BSPBio_003475 CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N18 compound treatment -0.34 -0.51828 -0.4508 -0.474 -0.70037 -0.599 -0.37 -0.58081 -0.5121 -0.9017 -0.9932 1524 BSPBio_003476 CC(C)Nc1c(C)n(C)n(c2ccccc2)c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N19 compound treatment 0.228 0.049718 0.0432 0.461 0.23463 0.2007 0.075 -0.13581 -0.1197 0.0717 0.3017 1090658 BSPBio_003477 COc1cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N20 compound treatment -0.036 -0.21428 -0.1864 0.03 -0.19637 -0.1679 -0.149 -0.35981 -0.3172 -0.3877 -0.9586 860 BSPBio_003478 CN(C)C(=O)Oc1ccc[n+](C)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N21 compound treatment -0.375 -0.55328 -0.4812 0.195 -0.03137 -0.0268 -0.373 -0.58381 -0.5147 -0.5905 -0.8374 4362 BSPBio_003479 CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N22 compound treatment 0.08 -0.098282 -0.0855 -0.179 -0.40537 -0.3467 0.0 -0.21081 -0.1859 -0.3568 -0.8864 2060342 BSPBio_003480 O[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c3cc(O)c(O)c(O)c3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N23 mock treatment 1.124 0.94572 0.7764 1.248 1.0216 0.7812 0.522 0.31119 0.2744 1.0577 0.9318 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 N24 mock treatment -0.373 -0.55128 -0.4795 -0.222 -0.44837 -0.3835 -0.159 -0.36981 -0.3261 -0.6864 -0.9875 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O01 mock treatment 0.636 0.45772 0.3981 0.591 0.36463 0.3118 0.481 0.27019 0.2382 0.5474 0.9793 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O02 mock treatment 0.033 -0.14528 -0.1264 0.856 0.62963 0.5385 1.0 0.78919 0.6958 0.6397 0.7196 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O03 compound treatment 1.093 0.91472 0.7616 1.0 0.77363 0.6616 0.599 0.38819 0.3423 1.0193 0.9568 2069291 BSPBio_003481 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O04 compound treatment 0.733 0.55472 0.4824 0.484 0.25763 0.2203 1.38 1.1692 0.8727 0.9096 0.8907 1318 BSPBio_003482 CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O05 compound treatment -0.21 -0.38828 -0.3377 0.255 0.02863 0.0245 0.775 0.56419 0.4974 0.1064 0.1768 3177591 BSPBio_003483 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)C)c4cc5OCOc5cc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O06 compound treatment 0.115 -0.063282 -0.055 -0.179 -0.40537 -0.3467 0.419 0.20819 0.1836 -0.126 -0.318 3198648 BSPBio_003484 CC(CCC(=O)O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O07 compound treatment -0.192 -0.37028 -0.322 -0.674 -0.90037 -0.77 -0.593 -0.80381 -0.7087 -1.0397 -0.9495 3060196 BSPBio_003485 COc1c(CN2CC[C@@H]3CCCN[C@@H]3C2)c(F)cc4c(=O)c(cn(C5CC5)c14)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O08 compound treatment 0.94 0.76172 0.6625 2.373 2.1466 1.1152 1.19 0.97919 0.7914 1.4833 0.9762 996 BSPBio_003486 NCCc1cc(O)c(O)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O09 compound treatment -0.459 -0.63728 -0.5543 -0.319 -0.54537 -0.4664 -0.73 -0.94081 -0.8295 -1.0682 -0.97 1000322 BSPBio_003487 CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O10 compound treatment 0.975 0.79672 0.6929 1.059 0.83263 0.6925 0.209 -0.001807 -0.0016 0.7989 0.8156 2060458 BSPBio_003488 CC(=O)Oc1cccc(C(=O)O)c1OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O11 compound treatment 0.631 0.45272 0.3937 0.963 0.73663 0.63 1.968 1.7572 1.0628 1.2047 0.929 1696 BSPBio_003489 CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O12 compound treatment -0.539 -0.71728 -0.6238 -0.43 -0.65637 -0.5613 -1.238 -1.4488 -1.2774 -1.4218 -0.9302 1421 BSPBio_003490 CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O13 compound treatment -0.488 -0.66628 -0.5795 -0.072 -0.29837 -0.2552 -0.712 -0.92281 -0.8136 -0.9516 -0.923 1001491 BSPBio_003491 CCCc1nc(c(C(=O)OCc2oc(=O)oc2C)n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)C(C)(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O14 compound treatment -0.553 -0.73128 -0.636 0.278 0.05163 0.0442 0.551 0.34019 0.2999 -0.1685 -0.2392 2060310 BSPBio_003492 CC(C)C1=CC2=CC[C@H]3[C@](C)(CO)CCC[C@]3(C)C2CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O15 compound treatment 1.054 0.87572 0.7424 0.34 0.11363 0.0972 3.616 3.4052 1.354 1.2664 0.8185 3198315 BSPBio_003493 COc1ccc(cc1F)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O16 compound treatment 0.745 0.56672 0.4929 0.549 0.32263 0.2759 0.472 0.26119 0.2303 0.5768 0.9456 857 BSPBio_003494 O=C(OCc1ccccc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O17 compound treatment 0.831 0.65272 0.5677 1.248 1.0216 0.7812 1.219 1.0082 0.8047 1.2433 0.9892 1592184 BSPBio_003495 O=C1CCCC2C3CC(CN21)[C@@H]4CCCCN4C3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O18 compound treatment 0.059 -0.11928 -0.1037 0.696 0.46963 0.4016 0.239 0.028193 0.0249 0.1863 0.4484 3177322 BSPBio_003496 CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O19 compound treatment -0.23 -0.40828 -0.3551 -0.015 -0.24137 -0.2064 0.007 -0.20381 -0.1797 -0.4279 -0.9545 3198437 BSPBio_003497 C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1OC([C@H](O)[C@@H]1O)n2ccc(N)nc2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O20 compound treatment 1.202 1.0237 0.8119 1.154 0.92763 0.7389 1.219 1.0082 0.8047 1.3599 0.9991 3173755 BSPBio_003498 C[C@@]12CC(=O)C3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@]1(O)C(=O)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O21 compound treatment -0.345 -0.52328 -0.4551 0.126 -0.10037 -0.0858 -0.259 -0.46981 -0.4142 -0.5515 -0.8875 1005991 BSPBio_003499 O=C1c2ccccc2-c3cccc4cccc1c34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O22 compound treatment -0.072 -0.25028 -0.2177 0.537 0.31063 0.2657 0.429 0.21819 0.1924 0.1388 0.3525 3081177 BSPBio_003500 CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]4(C)CC[C@@H](CC4=CC3=O)OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O23 mock treatment -0.953 -1.1313 -0.9839 -0.642 -0.86837 -0.7426 -1.545 -1.7558 -1.5481 -1.8906 -0.9554 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 O24 mock treatment 0.224 0.045718 0.0398 0.308 0.08163 0.0698 0.624 0.41319 0.3643 0.2736 0.7334 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P01 mock treatment 0.552 0.37372 0.325 1.157 0.93063 0.7403 1.489 1.2782 0.9142 1.1429 0.9365 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P02 mock treatment 0.966 0.78772 0.6851 0.858 0.63163 0.5402 0.951 0.74019 0.6526 1.0842 0.9951 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P03 compound treatment 1.088 0.90972 0.7592 1.23 1.0036 0.7733 1.016 0.80519 0.7045 1.2915 0.9992 3059817 BSPBio_003501 CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3nn[nH]n3)[C@@H](C(C)C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P04 compound treatment 1.111 0.93272 0.7702 0.749 0.52263 0.447 0.368 0.15719 0.1386 0.7828 0.8685 2060318 BSPBio_003502 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12O[C@]2(C)C[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=C/C3=C(C)C[C@@H](O)CC3(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P05 compound treatment 0.258 0.079718 0.0693 0.042 -0.18437 -0.1577 0.176 -0.034807 -0.0307 -0.0687 -0.3928 1001638 BSPBio_003503 CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P06 compound treatment -0.701 -0.87928 -0.7647 0.407 0.18063 0.1545 0.392 0.18119 0.1598 -0.2601 -0.3266 1605 BSPBio_003504 OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P07 compound treatment 0.806 0.62772 0.5459 1.18 0.95363 0.7509 0.681 0.47019 0.4146 0.9881 0.9718 2060333 BSPBio_003505 COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P08 compound treatment 0.566 0.38772 0.3372 0.833 0.60663 0.5188 0.736 0.52519 0.4631 0.7616 0.9854 3616563 BSPBio_003506 C[C@H](N)[C@H](O)c1cccc(O)c1.O[C@H]([C@@H](O)C(=O)O)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P09 compound treatment 0.409 0.23072 0.2007 0.862 0.63563 0.5436 0.41 0.19919 0.1756 0.5311 0.8771 2971 BSPBio_003507 CCCn1cnc2n(C)c(=O)n(CCCCC(=O)C)c(=O)c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P10 compound treatment 0.969 0.79072 0.6877 0.96 0.73363 0.6274 1.217 1.0062 0.8038 1.2233 0.9947 3069629 BSPBio_003508 CC(=O)/N=c/1\sc(nn1C)S(=O)(=O)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P11 compound treatment 0.644 0.46572 0.405 0.519 0.29263 0.2503 0.763 0.55219 0.4869 0.6594 0.9684 1439 BSPBio_003509 CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P12 compound treatment 0.351 0.17272 0.1502 -0.14 -0.36637 -0.3133 0.798 0.58719 0.5177 0.2047 0.3284 1457 BSPBio_003510 CC(=O)OCC(=O)[C@]12OC3(CCCC3)O[C@@H]2CC4C5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]41C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P13 compound treatment 0.975 0.79672 0.6929 1.608 1.3816 0.9168 1.118 0.90719 0.7571 1.3664 0.993 1434 BSPBio_003511 CN1CCN2C(C1)c3ccccc3Cc4ccccc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P14 compound treatment 0.927 0.74872 0.6512 1.148 0.92163 0.7361 0.574 0.36319 0.3202 0.9858 0.9537 3081192 BSPBio_003512 CC(=O)OC1Cc2c(OC(=O)C)cc(OC(=O)C)cc2O[C@@H]1c3cc(OC(=O)C)c(OC(=O)C)c4c(=O)c(OC(=O)C)cc(cc34)[C@H]5Oc6cc(OC(=O)C)cc(OC(=O)C)c6C[C@H]5OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P15 compound treatment 1.579 1.4007 0.9553 1.782 1.5556 0.9706 1.729 1.5182 0.9946 1.6862 0.9999 3174224 BSPBio_003513 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(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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P16 compound treatment 0.053 -0.12528 -0.109 -0.536 -0.76237 -0.652 0.336 0.12519 0.1104 -0.3756 -0.5605 3174220 BSPBio_003514 CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@@H](C)C(=O)O)O[C@]3(O[C@@](C)(C[C@H]3C)[C@H]4CC[C@](C)(O4)C5O[C@H](C[C@@H]5C)C6O[C@@](O)(CO)[C@H](C)C[C@@H]6C)[C@@H]1C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P17 compound treatment 3.303 3.1247 1.3101 2.583 2.3566 1.156 1.855 1.6442 1.0319 2.0196 0.9953 3198954 BSPBio_003515 CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P18 compound treatment -0.995 -1.1733 -1.0204 -1.08 -1.3064 -1.1172 -1.417 -1.6278 -1.4352 -2.0628 -0.9891 191 BSPBio_003516 CCCc1c(O)c(ccc1OCCCCc2nnn[nH]2)C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P19 compound treatment 1.296 1.1177 0.8517 2.44 2.2136 1.1287 1.356 1.1452 0.8631 1.6418 0.991 907526 BSPBio_003517 CN1CCN(CC(=O)N2c3c(C)scc3C(=O)Nc4ccccc24)CC1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P20 compound treatment 1.179 1.0007 0.8017 1.508 1.2816 0.8827 1.317 1.1062 0.8471 1.4616 0.9992 3173485 BSPBio_003518 OC[C@H]1O[C@H](Oc2cccc3[C@H]([C@@H]4c5cccc(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c7c(O)cc(cc47)C(=O)O)c8cc(cc(O)c8C(=O)c23)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P21 compound treatment 0.108 -0.070282 -0.0611 0.863 0.63663 0.5445 0.619 0.40819 0.3599 0.4868 0.7427 3081180 BSPBio_003519 CN1[C@@H]2CC[C@@H]1CC(O)C2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P22 compound treatment 0.343 0.16472 0.1433 0.238 0.01163 0.0099 0.394 0.18319 0.1615 0.1817 0.8407 2060321 BSPBio_003520 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)cc(oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P23 mock treatment 0.211 0.032718 0.0285 0.053 -0.17337 -0.1483 0.08 -0.13081 -0.1153 -0.1358 -0.7146 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2463 P24 mock treatment 0.249 0.070718 0.0615 0.111 -0.11537 -0.0987 0.482 0.27119 0.2391 0.1166 0.4385 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A01 mock treatment -0.84 -1.0183 -0.8856 -0.885 -1.1114 -0.9505 -0.763 -0.97381 -0.8586 -1.5558 -0.9991 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A02 mock treatment 0.929 0.75072 0.6529 0.551 0.32463 0.2776 0.569 0.35819 0.3158 0.7196 0.9266 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A03 compound treatment 4.764 4.5857 1.4567 4.011 3.7846 1.3502 2.786 2.5752 1.2359 2.3342 0.9978 3480106 BSPBio_003521 CC(C)(C(=O)O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A04 mock treatment 0.138 -0.040282 -0.035 0.431 0.20463 0.175 0.571 0.36019 0.3176 0.2642 0.7251 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A05 compound treatment 0.006 -0.17228 -0.1498 -0.275 -0.50137 -0.4288 -0.095 -0.30581 -0.2696 -0.4897 -0.9272 BSPBio_003522 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A06 mock treatment 0.083 -0.095282 -0.0829 -0.03 -0.25637 -0.2193 0.256 0.045193 0.0398 -0.1514 -0.6369 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A07 compound treatment -0.287 -0.46528 -0.4047 -0.709 -0.93537 -0.7999 -0.623 -0.83381 -0.7352 -1.1199 -0.966 3054095 BSPBio_003523 CCC(/C=C/[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A08 mock treatment -0.341 -0.51928 -0.4516 0.237 0.01063 0.0091 0.55 0.33919 0.2991 -0.0828 -0.1529 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A09 compound treatment -1.242 -1.4203 -1.2352 -1.129 -1.3554 -1.1591 -0.75 -0.96081 -0.8471 -1.8715 -0.9881 2069287 BSPBio_003524 CCCCCC1C(CC(=O)OC)CCC1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A10 mock treatment 0.828 0.64972 0.5651 0.63 0.40363 0.3452 0.752 0.54119 0.4772 0.801 0.9814 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A11 compound treatment 2.226 2.0477 1.1286 3.058 2.8316 1.2342 2.598 2.3872 1.2025 2.0584 0.9993 2069289 BSPBio_003525 CC(=O)Oc1cc2c(CC3OC34[C@@]2(C)CC[C@@]5(C)C6C[C@@](C)(CC[C@]6(C)CC[C@]45C)C(=O)O)c(C)c1OC(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A12 mock treatment 0.227 0.048718 0.0424 0.0 -0.22637 -0.1936 0.146 -0.064807 -0.0571 -0.1203 -0.5833 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A13 compound treatment 0.644 0.46572 0.405 0.889 0.66263 0.5667 1.19 0.97919 0.7914 1.018 0.9655 2475 BSPBio_003526 CC(=CC1C(C(=O)O)C1(C)C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A14 mock treatment 0.393 0.21472 0.1867 0.631 0.40463 0.346 0.59 0.37919 0.3343 0.5006 0.97 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A15 compound treatment 1.417 1.2387 0.8988 0.452 0.22563 0.193 0.488 0.27719 0.2444 0.7714 0.811 2060112 BSPBio_003527 COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A16 mock treatment 0.613 0.43472 0.3781 0.645 0.41863 0.358 0.541 0.33019 0.2911 0.5931 0.9942 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A17 compound treatment 0.046 -0.13228 -0.115 1.417 1.1906 0.8495 0.754 0.54319 0.4789 0.7005 0.7134 2060338 BSPBio_003528 CC(C)c1ccc2c(CC[C@H]3C4=C(CC[C@@]32C)C(=O)OC4)c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A18 mock treatment 0.472 0.29372 0.2554 0.502 0.27563 0.2357 0.505 0.29419 0.2594 0.4333 0.9991 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A19 compound treatment -0.442 -0.62028 -0.5395 -0.43 -0.65637 -0.5613 -0.471 -0.68181 -0.6011 -0.9826 -0.999 3174115 BSPBio_003529 CC[C@H](CCC(C)[C@H]1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A20 mock treatment 0.205 0.026718 0.0232 0.374 0.14763 0.1263 0.398 0.18719 0.165 0.1816 0.8685 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A21 compound treatment -0.533 -0.71128 -0.6186 -0.176 -0.40237 -0.3441 -0.132 -0.34281 -0.3022 -0.7303 -0.9488 2060334 BSPBio_003530 C[C@H]1[C@@H](O)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 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A22 mock treatment 0.552 0.37372 0.325 0.569 0.34263 0.293 0.425 0.21419 0.1889 0.4659 0.9774 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A23 mock treatment -1.151 -1.3293 -1.1561 -1.274 -1.5004 -1.2831 -1.096 -1.3068 -1.1522 -2.0735 -0.9987 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 A24 mock treatment 0.22 0.041718 0.0363 0.01 -0.21637 -0.185 0.257 0.046193 0.0407 -0.0624 -0.3233 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B01 mock treatment 0.982 0.80372 0.699 0.682 0.45563 0.3897 0.496 0.28519 0.2514 0.7737 0.9224 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B02 mock treatment 0.627 0.44872 0.3903 0.049 -0.17737 -0.1517 0.446 0.23519 0.2074 0.2575 0.551 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B03 mock treatment 0.273 0.094718 0.0824 0.263 0.03663 0.0313 0.0 -0.21081 -0.1859 -0.0417 -0.2025 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B04 mock treatment 0.078 -0.10028 -0.0872 0.454 0.22763 0.1947 0.589 0.37819 0.3334 0.2546 0.6431 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B05 mock treatment -0.095 -0.27328 -0.2377 0.294 0.06763 0.0578 0.407 0.19619 0.173 -0.004 -0.0132 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B06 mock treatment -0.009 -0.18728 -0.1629 -0.194 -0.42037 -0.3595 0.402 0.19119 0.1686 -0.2043 -0.476 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B07 mock treatment 0.163 -0.015282 -0.0133 0.324 0.09763 0.0835 0.278 0.067193 0.0592 0.0747 0.7239 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B08 mock treatment 0.241 0.062718 0.0545 0.506 0.27963 0.2391 0.356 0.14519 0.128 0.2435 0.88 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B09 mock treatment 0.508 0.32972 0.2868 0.113 -0.11337 -0.097 -0.135 -0.34581 -0.3049 -0.0664 -0.1547 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B10 mock treatment -0.221 -0.39928 -0.3473 0.091 -0.13537 -0.1158 0.241 0.030193 0.0266 -0.252 -0.6865 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B11 mock treatment -0.613 -0.79128 -0.6882 -0.341 -0.56737 -0.4852 -0.033 -0.24381 -0.215 -0.8016 -0.9224 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B12 mock treatment 0.214 0.035718 0.0311 0.271 0.04463 0.0382 0.522 0.31119 0.2744 0.1984 0.7117 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B13 mock treatment 0.294 0.11572 0.1006 0.672 0.44563 0.3811 -0.02 -0.23081 -0.2035 0.1607 0.3621 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B14 mock treatment 0.463 0.28472 0.2476 0.563 0.33663 0.2879 0.52 0.30919 0.2726 0.4666 0.9981 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B15 mock treatment 0.143 -0.035282 -0.0307 0.241 0.01463 0.0125 0.352 0.14119 0.1245 0.0614 0.4765 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B16 mock treatment -0.693 -0.87128 -0.7578 -0.221 -0.44737 -0.3826 -0.716 -0.92681 -0.8171 -1.1302 -0.9592 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B17 mock treatment 0.478 0.29972 0.2607 0.653 0.42663 0.3649 0.597 0.38619 0.3405 0.5577 0.9906 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B18 mock treatment 0.726 0.54772 0.4764 0.487 0.26063 0.2229 1.264 1.0532 0.8246 0.8798 0.8996 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B19 mock treatment 0.375 0.19672 0.1711 0.323 0.09663 0.0826 0.559 0.34819 0.307 0.3237 0.8967 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B20 mock treatment -0.054 -0.23228 -0.202 0.625 0.39863 0.3409 -0.184 -0.39481 -0.3481 -0.1208 -0.229 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B21 mock treatment 0.47 0.29172 0.2537 0.591 0.36463 0.3118 0.262 0.051193 0.0451 0.3526 0.8716 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B22 mock treatment -0.7 -0.87828 -0.7639 -0.056 -0.28237 -0.2415 -0.041 -0.25181 -0.222 -0.7086 -0.8524 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B23 mock treatment 0.005 -0.17328 -0.1507 0.317 0.09063 0.0775 -0.555 -0.76581 -0.6752 -0.4321 -0.6207 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 B24 mock treatment 0.072 -0.10628 -0.0924 0.106 -0.12037 -0.1029 -0.036 -0.24681 -0.2176 -0.2384 -0.9247 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C01 mock treatment 1.148 0.96972 0.7876 -0.475 -0.70137 -0.5998 0.852 0.64119 0.5653 0.4348 0.3814 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C02 mock treatment 0.586 0.40772 0.3546 0.515 0.28863 0.2468 0.679 0.46819 0.4128 0.5856 0.9799 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C03 compound treatment -0.851 -1.0293 -0.8952 -1.108 -1.3344 -1.1412 -0.938 -1.1488 -1.0129 -1.7605 -0.9952 854065 BSPBio_003531 CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C04 mock treatment 0.301 0.12272 0.1067 0.452 0.22563 0.193 0.422 0.21119 0.1862 0.2805 0.972 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C05 compound treatment 0.789 0.61072 0.5311 1.583 1.3566 0.9085 1.794 1.5832 1.0142 1.4167 0.9693 2060337 BSPBio_003532 COc1ccc(cc1O)c2oc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c(=O)c2OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C06 mock treatment 0.072 -0.10628 -0.0924 0.2 -0.02637 -0.0226 0.431 0.22019 0.1941 0.0457 0.2114 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C07 compound treatment 1.73 1.5517 1.0025 2.512 2.2856 1.1427 2.121 1.9102 1.1014 1.8744 0.9985 783 BSPBio_003533 CO[C@@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]2Cc4cn(C)c5cccc1c45 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C08 mock treatment 0.172 -0.0062825 -0.0055 0.297 0.07063 0.0604 0.021 -0.18981 -0.1673 -0.0649 -0.3646 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C09 compound treatment 0.82 0.64172 0.5581 -0.14 -0.36637 -0.3133 -0.667 -0.87781 -0.7739 -0.3055 -0.3042 3079215 BSPBio_003534 CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C10 mock treatment 0.443 0.26472 0.2302 0.404 0.17763 0.1519 0.335 0.12419 0.1095 0.2838 0.9565 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C11 compound treatment 0.249 0.070718 0.0615 -0.686 -0.91237 -0.7803 0.007 -0.20381 -0.1797 -0.5187 -0.6459 3198430 BSPBio_003535 CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(F)(F)F)C(C)C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C12 mock treatment -0.215 -0.39328 -0.342 -1.052 -1.2784 -1.0933 -0.283 -0.49381 -0.4354 -1.0801 -0.8813 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C13 compound treatment 1.037 0.85872 0.7338 0.223 -0.00337 -0.0029 0.652 0.44119 0.389 0.6466 0.7785 3079214 BSPBio_003536 CC(C)CC(NC(=O)CN)C(=O)NC(Cc1ccccc1)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C14 mock treatment -0.018 -0.19628 -0.1707 0.488 0.26163 0.2238 0.431 0.22019 0.1941 0.1427 0.4174 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C15 compound treatment 0.172 -0.0062825 -0.0055 0.281 0.05463 0.0467 0.239 0.028193 0.0249 0.0382 0.7175 3081193 BSPBio_003537 C/N=C(\N)/NCCC[C@H](N)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C16 mock treatment 0.322 0.14372 0.125 0.351 0.12463 0.1066 0.733 0.52219 0.4604 0.3995 0.8173 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C17 compound treatment 0.853 0.67472 0.5868 0.852 0.62563 0.5351 0.78 0.56919 0.5018 0.9374 0.9979 3198433 BSPBio_003538 NC(Cc1c[nH]cn1)C(=O)Nc2ccc3ccccc3c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C18 mock treatment 0.582 0.40372 0.3511 0.815 0.58863 0.5034 0.33 0.11919 0.1051 0.554 0.8897 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C19 compound treatment 0.729 0.55072 0.479 0.197 -0.02937 -0.0251 0.076 -0.13481 -0.1189 0.1934 0.3914 3198432 BSPBio_003539 CSC(=N)NCCC[C@@H](N)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C20 mock treatment 0.351 0.17272 0.1502 0.523 0.29663 0.2537 0.255 0.044193 0.039 0.2557 0.8598 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C21 compound treatment -0.459 -0.63728 -0.5543 -0.73 -0.95637 -0.8179 -0.713 -0.92381 -0.8145 -1.2625 -0.9859 1466 BSPBio_003540 NCCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C22 mock treatment -0.228 -0.40628 -0.3533 -0.468 -0.69437 -0.5938 -0.418 -0.62881 -0.5544 -0.8669 -0.9786 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C23 mock treatment -1.651 -1.8293 -1.5909 -1.117 -1.3434 -1.1489 -1.293 -1.5038 -1.3259 -2.3473 -0.9911 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 C24 mock treatment 0.293 0.11472 0.0998 0.333 0.10663 0.0912 0.257 0.046193 0.0407 0.1338 0.9476 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D01 mock treatment -0.023 -0.20128 -0.1751 0.034 -0.19237 -0.1645 0.278 0.067193 0.0592 -0.1619 -0.6541 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D02 mock treatment 0.376 0.19772 0.172 0.487 0.26063 0.2229 0.53 0.31919 0.2814 0.3905 0.9809 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D03 mock treatment 0.509 0.33072 0.2876 0.584 0.35763 0.3059 0.721 0.51019 0.4498 0.6024 0.9789 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D04 mock treatment 0.083 -0.095282 -0.0829 0.296 0.06963 0.0595 0.586 0.37519 0.3308 0.1775 0.5128 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D05 mock treatment 0.313 0.13472 0.1172 0.132 -0.09437 -0.0807 0.432 0.22119 0.195 0.1336 0.5536 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D06 mock treatment 0.592 0.41372 0.3598 0.0 -0.22637 -0.1936 0.214 0.003193 0.0028 0.0976 0.2388 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D07 mock treatment -0.125 -0.30328 -0.2638 0.159 -0.06737 -0.0576 -0.011 -0.22181 -0.1956 -0.2985 -0.8953 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D08 mock treatment 0.117 -0.061282 -0.0533 -0.029 -0.25537 -0.2184 -0.075 -0.28581 -0.252 -0.3024 -0.8953 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D09 mock treatment -0.218 -0.39628 -0.3447 0.0 -0.22637 -0.1936 -0.294 -0.50481 -0.4451 -0.5677 -0.9537 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D10 mock treatment 0.506 0.32772 0.285 0.397 0.17063 0.1459 -0.033 -0.24381 -0.215 0.1247 0.3233 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D11 mock treatment -3.047 -3.2253 -2.8051 0.175 -0.05137 -0.0439 0.181 -0.029807 -0.0263 -1.66 -0.5917 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D12 mock treatment -0.285 -0.46328 -0.4029 -0.607 -0.83337 -0.7127 -0.101 -0.31181 -0.2749 -0.8028 -0.9296 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D13 mock treatment 0.173 -0.0052825 -0.0046 0.43 0.20363 0.1741 0.54 0.32919 0.2902 0.2655 0.7842 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D14 mock treatment 0.518 0.33972 0.2955 0.464 0.23763 0.2032 0.374 0.16319 0.1439 0.371 0.9601 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D15 mock treatment 0.104 -0.074282 -0.0646 0.379 0.15263 0.1305 0.058 -0.15281 -0.1347 -0.0397 -0.2002 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D16 mock treatment 0.438 0.25972 0.2259 0.617 0.39063 0.3341 -0.574 -0.78481 -0.692 -0.0762 -0.0952 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D17 mock treatment 0.248 0.069718 0.0606 0.594 0.36763 0.3144 1.006 0.79519 0.6991 0.6202 0.8065 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D18 mock treatment 0.337 0.15872 0.138 0.422 0.19563 0.1673 0.101 -0.10981 -0.0968 0.1204 0.5069 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D19 mock treatment 0.323 0.14472 0.1259 0.298 0.07163 0.0613 0.69 0.47919 0.4225 0.352 0.7908 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D20 mock treatment 0.371 0.19272 0.1676 0.122 -0.10437 -0.0893 0.085 -0.12581 -0.1109 -0.0188 -0.0855 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D21 mock treatment 0.101 -0.077282 -0.0672 0.253 0.02663 0.0228 0.228 0.017193 0.0152 -0.0169 -0.233 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D22 mock treatment 0.527 0.34872 0.3033 0.468 0.24163 0.2066 0.084 -0.12681 -0.1118 0.2299 0.5991 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D23 mock treatment -0.448 -0.62628 -0.5447 0.049 -0.17737 -0.1517 0.031 -0.17981 -0.1585 -0.4936 -0.8405 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 D24 mock treatment 0.215 0.036718 0.0319 0.24 0.01363 0.0117 0.308 0.097193 0.0857 0.0746 0.8097 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E01 mock treatment 0.362 0.18372 0.1598 0.301 0.07463 0.0638 0.569 0.35819 0.3158 0.3114 0.866 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E02 mock treatment 0.543 0.36472 0.3172 0.391 0.16463 0.1408 0.639 0.42819 0.3775 0.4824 0.9407 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E03 compound treatment 1.735 1.5567 1.0039 1.645 1.4186 0.9288 0.699 0.48819 0.4304 1.3644 0.9516 1538 BSPBio_003541 Oc1ccc(c(O)c1)c2oc3cc(O)cc(O)c3c(=O)c2O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E04 mock treatment 0.321 0.14272 0.1241 0.0 -0.22637 -0.1936 0.646 0.43519 0.3837 0.1814 0.4056 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E05 compound treatment -0.143 -0.32128 -0.2794 -0.046 -0.27237 -0.2329 -0.131 -0.34181 -0.3014 -0.4698 -0.9945 873168 BSPBio_003542 OC(=O)c1cc(O)c2ccc(Cl)cc2n1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E06 mock treatment 0.139 -0.039282 -0.0342 0.4 0.17363 0.1485 0.265 0.054193 0.0478 0.0936 0.5861 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E07 compound treatment 2.19 2.0117 1.1207 2.361 2.1346 1.1127 2.95 2.7392 1.2628 2.0185 0.9983 1452 BSPBio_003543 CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E08 mock treatment 0.421 0.24272 0.2111 0.522 0.29563 0.2528 0.19 -0.020807 -0.0183 0.2573 0.7798 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E09 compound treatment -1.211 -1.3893 -1.2083 -0.691 -0.91737 -0.7846 -0.581 -0.79181 -0.6981 -1.5536 -0.9705 3079387 BSPBio_003544 CN(/C=N/c1ccc(C)cc1C)/C=N/c2ccc(C)cc2C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E10 mock treatment 0.58 0.40172 0.3494 0.615 0.38863 0.3324 0.406 0.19519 0.1721 0.493 0.9628 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E11 compound treatment 3.097 2.9187 1.282 3.369 3.1426 1.277 2.077 1.8662 1.0907 2.1072 0.9973 3199905 BSPBio_003545 CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c4c5nc6cc(C)ccn6c5c(NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)C(O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)/C)c(O)c4c(O)c3C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E12 mock treatment 0.075 -0.10328 -0.0898 -0.033 -0.25937 -0.2218 0.127 -0.083807 -0.0739 -0.2226 -0.8887 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E13 compound treatment 0.457 0.27872 0.2424 0.876 0.64963 0.5556 0.51 0.29919 0.2638 0.613 0.9273 3198427 BSPBio_003546 CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E14 mock treatment 0.518 0.33972 0.2955 0.43 0.20363 0.1741 0.804 0.59319 0.523 0.5731 0.9163 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E15 compound treatment 1.574 1.3957 0.9537 0.227 6.3003E-4 5.0E-4 1.11 0.89919 0.7531 0.9857 0.8112 1007083 BSPBio_003547 Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E16 mock treatment 0.39 0.21172 0.1841 0.516 0.28963 0.2477 0.699 0.48819 0.4304 0.4978 0.9399 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E17 compound treatment 1.741 1.5627 1.0057 0.132 -0.09437 -0.0807 2.978 2.7672 1.2672 1.2656 0.7814 3199906 BSPBio_003548 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)/C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E18 mock treatment 0.214 0.035718 0.0311 -0.038 -0.26437 -0.2261 0.315 0.10419 0.0919 -0.0596 -0.2421 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E19 compound treatment 0.688 0.50972 0.4433 0.28 0.05363 0.0459 0.829 0.61819 0.545 0.5971 0.8481 832325 BSPBio_003549 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E20 mock treatment 0.44 0.26172 0.2276 0.337 0.11063 0.0946 0.175 -0.035807 -0.0316 0.1678 0.6753 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E21 compound treatment -0.614 -0.79228 -0.6891 -0.839 -1.0654 -0.9111 -0.383 -0.59381 -0.5235 -1.2261 -0.9758 1008492 BSPBio_003550 O=C(CC(=O)c1ccccc1)c2ccccc2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E22 mock treatment 0.709 0.53072 0.4616 0.796 0.56963 0.4872 0.563 0.35219 0.3105 0.727 0.9832 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E23 mock treatment -1.263 -1.4413 -1.2535 -1.352 -1.5784 -1.3499 -1.15 -1.3608 -1.1998 -2.1958 -0.9988 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 E24 mock treatment 0.331 0.15272 0.1328 0.139 -0.08737 -0.0747 0.058 -0.15281 -0.1347 -0.0442 -0.2175 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F01 mock treatment 0.267 0.088718 0.0772 0.315 0.08863 0.0758 0.201 -0.009807 -0.0086 0.0833 0.7679 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F02 mock treatment -0.342 -0.52028 -0.4525 -0.347 -0.57337 -0.4904 -0.145 -0.35581 -0.3137 -0.7255 -0.984 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F03 mock treatment 0.417 0.23872 0.2076 0.483 0.25663 0.2195 -0.016 -0.22681 -0.2 0.1311 0.3619 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F04 mock treatment 0.402 0.22372 0.1946 0.697 0.47063 0.4025 1.056 0.84519 0.7257 0.7637 0.896 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F05 mock treatment -0.217 -0.39528 -0.3438 0.031 -0.19537 -0.1671 -0.019 -0.22981 -0.2026 -0.4119 -0.9522 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F06 mock treatment -0.277 -0.45528 -0.396 0.42 0.19363 0.1656 0.723 0.51219 0.4516 0.1277 0.205 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F07 mock treatment -0.185 -0.36328 -0.316 0.149 -0.07737 -0.0662 -0.184 -0.39481 -0.3481 -0.4216 -0.8881 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F08 mock treatment -0.095 -0.27328 -0.2377 0.308 0.08163 0.0698 0.316 0.10519 0.0927 -0.0434 -0.164 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F09 mock treatment 0.23 0.051718 0.045 -0.146 -0.37237 -0.3185 0.48 0.26919 0.2373 -0.0209 -0.0522 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F10 mock treatment -0.286 -0.46428 -0.4038 -0.344 -0.57037 -0.4878 0.193 -0.017807 -0.0157 -0.5238 -0.827 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F11 mock treatment -0.289 -0.46728 -0.4064 0.254 0.02763 0.0236 -0.136 -0.34681 -0.3058 -0.3975 -0.7808 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F12 mock treatment 0.267 0.088718 0.0772 0.172 -0.05437 -0.0465 0.019 -0.19181 -0.1691 -0.0799 -0.4172 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F13 mock treatment 0.587 0.40872 0.3555 0.524 0.29763 0.2545 0.649 0.43819 0.3863 0.5752 0.9859 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F14 mock treatment 0.1 -0.078282 -0.0681 0.333 0.10663 0.0912 0.707 0.49619 0.4375 0.2659 0.5883 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F15 mock treatment 0.088 -0.090282 -0.0785 0.298 0.07163 0.0613 0.138 -0.072807 -0.0642 -0.047 -0.3969 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F16 mock treatment -0.19 -0.36828 -0.3203 0.0 -0.22637 -0.1936 -0.095 -0.30581 -0.2696 -0.4524 -0.9807 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F17 mock treatment 0.557 0.37872 0.3294 0.339 0.11263 0.0963 0.474 0.26319 0.2321 0.3798 0.9167 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F18 mock treatment 0.542 0.36372 0.3163 0.246 0.01963 0.0168 0.212 0.001193 0.0011 0.1929 0.6091 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F19 mock treatment -0.453 -0.63128 -0.549 0.359 0.13263 0.1134 -0.302 -0.51281 -0.4521 -0.5125 -0.7116 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F20 mock treatment -0.095 -0.27328 -0.2377 0.557 0.33063 0.2828 0.344 0.13319 0.1174 0.0938 0.2421 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F21 mock treatment 0.434 0.25572 0.2224 0.312 0.08563 0.0732 0.06 -0.15081 -0.133 0.0939 0.3488 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F22 mock treatment -0.162 -0.34028 -0.2959 0.165 -0.06137 -0.0525 -0.466 -0.67681 -0.5967 -0.5457 -0.8167 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F23 mock treatment -0.236 -0.41428 -0.3603 0.132 -0.09437 -0.0807 -0.045 -0.25581 -0.2255 -0.3848 -0.8894 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 F24 mock treatment -1.489 -1.6673 -1.4501 -1.341 -1.5674 -1.3404 -0.799 -1.0098 -0.8903 -2.1251 -0.9811 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G01 mock treatment -0.167 -0.34528 -0.3003 -0.837 -1.0634 -0.9094 -0.227 -0.43781 -0.386 -0.9213 -0.8922 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G02 mock treatment -0.399 -0.57728 -0.5021 0.46 0.23363 0.1998 0.364 0.15319 0.1351 -0.0965 -0.1733 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G03 compound treatment -0.434 -0.61228 -0.5325 2.718 2.4916 1.1801 2.615 2.4042 1.2056 1.07 0.6048 758 BSPBio_003551 CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G04 mock treatment 0.217 0.038718 0.0337 0.709 0.48263 0.4128 0.442 0.23119 0.2038 0.3754 0.8134 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G05 compound treatment 0.161 -0.017282 -0.015 -0.481 -0.70737 -0.605 0.313 0.10219 0.0901 -0.3059 -0.5 1090918 BSPBio_003552 Cc1nc(C)c(Cl)c(O)c1Cl 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G06 mock treatment 0.552 0.37372 0.325 0.126 -0.10037 -0.0858 0.543 0.33219 0.2929 0.3072 0.689 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G07 compound treatment 1.73 1.5517 1.0025 1.621 1.3946 0.921 2.128 1.9172 1.1031 1.7474 0.9973 3199907 BSPBio_003553 OC(=O)c1cn(c2ccc(F)cc2)c3cc(N4CCNCC4)c(F)cc3c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G08 mock treatment 0.564 0.38572 0.3355 0.292 0.06563 0.0561 0.112 -0.098807 -0.0871 0.1758 0.5007 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G09 compound treatment 0.038 -0.14028 -0.122 0.031 -0.19537 -0.1671 -0.022 -0.23281 -0.2053 -0.2854 -0.9793 3078276 BSPBio_003554 COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G10 mock treatment 0.399 0.22072 0.192 0.0 -0.22637 -0.1936 0.121 -0.089807 -0.0792 -0.0467 -0.1644 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G11 compound treatment -0.719 -0.89728 -0.7804 -0.537 -0.76337 -0.6529 -0.36 -0.57081 -0.5033 -1.118 -0.985 3198533 BSPBio_003555 CCc1c(C)c2=Cc3c(C=C)c(C)c4C=c5c(C)c(CCC(=O)O)c6=C7C(C(=O)O)C(=O)c8c(C)c9C=c1n2[Cu](n9c78)(n43)n56 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G12 mock treatment 0.036 -0.14228 -0.1237 0.669 0.44263 0.3785 0.045 -0.16581 -0.1462 0.0627 0.1478 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G13 compound treatment 0.127 -0.051282 -0.0446 -0.149 -0.37537 -0.321 0.199 -0.011807 -0.0104 -0.2171 -0.6695 3077147 BSPBio_003556 CC(O)Cn1c(C)ncc1[N+](=O)[O-] 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G14 mock treatment 0.025 -0.15328 -0.1333 0.48 0.25363 0.2169 1.005 0.79419 0.6985 0.4516 0.6074 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G15 compound treatment 3.082 2.9037 1.2799 4.049 3.8226 1.3541 3.093 2.8822 1.2846 2.2624 0.9997 907420 BSPBio_003557 CNC(=N)NCCC[C@H](N)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G16 mock treatment -0.551 -0.72928 -0.6343 -0.223 -0.44937 -0.3843 -0.549 -0.75981 -0.6699 -0.9748 -0.9754 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G17 compound treatment 0.825 0.64672 0.5625 0.569 0.34263 0.293 0.11 -0.10081 -0.0889 0.4426 0.6911 435 BSPBio_003558 CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G18 mock treatment 0.321 0.14272 0.1241 0.556 0.32963 0.2819 0.432 0.22119 0.195 0.347 0.9519 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G19 compound treatment 0.942 0.76372 0.6642 0.725 0.49863 0.4264 1.322 1.1112 0.8492 1.12 0.966 3480338 BSPBio_003559 OC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c3ccc(Cl)cc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G20 mock treatment 0.269 0.090718 0.0789 0.585 0.35863 0.3067 0.571 0.36019 0.3176 0.406 0.9052 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G21 compound treatment 0.335 0.15672 0.1363 0.395 0.16863 0.1442 0.426 0.21519 0.1897 0.2715 0.9889 2801 BSPBio_003560 CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G22 mock treatment 0.22 0.041718 0.0363 0.504 0.27763 0.2374 0.922 0.71119 0.627 0.5201 0.7745 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G23 mock treatment -2.527 -2.7053 -2.3528 -2.005 -2.2314 -1.9083 -2.0 -2.2108 -1.9492 -3.5856 -0.9953 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 G24 mock treatment 0.253 0.074718 0.065 0.248 0.02163 0.0185 0.152 -0.058807 -0.0518 0.0183 0.2144 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H01 mock treatment 0.654 0.47572 0.4137 0.664 0.43763 0.3743 0.619 0.40819 0.3599 0.6627 0.9982 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H02 mock treatment 0.223 0.044718 0.0389 0.12 -0.10637 -0.091 0.375 0.16419 0.1448 0.0535 0.3052 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H03 mock treatment 0.136 -0.042282 -0.0368 0.337 0.11063 0.0946 0.019 -0.19181 -0.1691 -0.0642 -0.3257 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H04 mock treatment 0.053 -0.12528 -0.109 0.192 -0.03437 -0.0294 0.146 -0.064807 -0.0571 -0.1129 -0.8923 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H05 mock treatment 0.098 -0.080282 -0.0698 0.333 0.10663 0.0912 0.099 -0.11181 -0.0986 -0.0446 -0.2945 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H06 mock treatment 0.511 0.33272 0.2894 0.278 0.05163 0.0442 0.303 0.092193 0.0813 0.2395 0.7883 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H07 mock treatment -0.066 -0.24428 -0.2125 0.2 -0.02637 -0.0226 -0.293 -0.50381 -0.4442 -0.3921 -0.7956 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H08 mock treatment 0.226 0.047718 0.0415 0.321 0.09463 0.0809 0.389 0.17819 0.1571 0.1614 0.889 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H09 mock treatment 0.058 -0.12028 -0.1046 0.032 -0.19437 -0.1662 0.152 -0.058807 -0.0518 -0.1863 -0.9171 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H10 mock treatment -1.515 -1.6933 -1.4727 0.426 0.19963 0.1707 0.333 0.12219 0.1077 -0.6895 -0.4638 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H11 mock treatment 0.151 -0.027282 -0.0237 0.608 0.38163 0.3264 -0.158 -0.36881 -0.3252 -0.013 -0.0282 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H12 mock treatment 0.04 -0.13828 -0.1203 -0.667 -0.89337 -0.764 0.267 0.056193 0.0495 -0.4819 -0.6218 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H13 mock treatment -0.006 -0.18428 -0.1603 0.165 -0.06137 -0.0525 -0.275 -0.48581 -0.4283 -0.3701 -0.804 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H14 mock treatment 0.038 -0.14028 -0.122 -0.244 -0.47037 -0.4023 0.182 -0.028807 -0.0254 -0.3174 -0.7536 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H15 mock treatment 0.509 0.33072 0.2876 0.602 0.37563 0.3212 0.377 0.16619 0.1465 0.4361 0.9577 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H16 mock treatment 0.403 0.22472 0.1954 0.133 -0.09337 -0.0799 0.136 -0.074807 -0.066 0.0287 0.1296 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H17 mock treatment 0.481 0.30272 0.2633 0.382 0.15563 0.1331 0.44 0.22919 0.2021 0.3455 0.9663 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H18 mock treatment 0.09 -0.088282 -0.0768 0.124 -0.10237 -0.0875 0.14 -0.070807 -0.0624 -0.1309 -0.9909 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H19 mock treatment -0.253 -0.43128 -0.3751 -0.039 -0.26537 -0.227 -0.073 -0.28381 -0.2502 -0.4921 -0.9748 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H20 mock treatment -0.396 -0.57428 -0.4995 0.116 -0.11037 -0.0944 0.214 0.003193 0.0028 -0.3412 -0.6713 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H21 mock treatment -0.299 -0.47728 -0.4151 -0.192 -0.41837 -0.3578 0.043 -0.16781 -0.148 -0.5317 -0.9366 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H22 mock treatment -1.782 -1.9603 -1.7049 0.069 -0.15737 -0.1346 -0.25 -0.46081 -0.4063 -1.2966 -0.7376 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H23 mock treatment 0.301 0.12272 0.1067 0.868 0.64163 0.5487 0.089 -0.12181 -0.1074 0.3164 0.5559 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 H24 mock treatment 0.856 0.67772 0.5894 -0.495 -0.72137 -0.6169 -0.188 -0.39881 -0.3516 -0.2189 -0.2372 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I01 mock treatment 0.273 0.094718 0.0824 -0.656 -0.88237 -0.7546 0.424 0.21319 0.188 -0.2796 -0.3575 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I02 mock treatment 0.152 -0.026282 -0.0229 0.231 0.00463 0.004 0.038 -0.17281 -0.1524 -0.0989 -0.6416 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I03 compound treatment 0.795 0.61672 0.5364 1.552 1.3256 0.898 0.819 0.60819 0.5362 1.1377 0.9679 2335 BSPBio_003561 COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I04 mock treatment -0.017 -0.19528 -0.1698 0.274 0.04763 0.0407 0.278 0.067193 0.0592 -0.0403 -0.2187 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I05 compound treatment 0.186 0.0077175 0.0067 0.122 -0.10437 -0.0893 0.376 0.16519 0.1456 0.0364 0.2131 1099044 BSPBio_003562 CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I06 mock treatment 0.261 0.082718 0.0719 0.0 -0.22637 -0.1936 0.108 -0.10281 -0.0906 -0.1226 -0.5434 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I07 compound treatment 1.14 0.96172 0.7839 2.87 2.6436 1.2053 2.312 2.1012 1.1451 1.8096 0.9845 1000069 BSPBio_003563 COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc7CCN(C)[C@@H](Cc8ccc(Oc1c2)cc8)c75)cc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I08 mock treatment 0.17 -0.0082825 -0.0072 0.374 0.14763 0.1263 0.445 0.23419 0.2065 0.1879 0.7762 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I09 compound treatment 2.206 2.0277 1.1242 0.196 -0.03037 -0.026 2.404 2.1932 1.1645 1.3064 0.807 3182 BSPBio_003564 CCCc1cc(ccn1)C(=S)N 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I10 mock treatment 0.368 0.18972 0.165 0.404 0.17763 0.1519 0.022 -0.18881 -0.1665 0.0869 0.311 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I11 compound treatment -0.982 -1.1603 -1.0091 -0.881 -1.1074 -0.947 -1.272 -1.4828 -1.3074 -1.8842 -0.9897 3077356 BSPBio_003565 COc1cc(cc(OC)c1O)[C@H]2C3C(COC3=O)[C@H](O)c4cc5OCOc5cc24 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I12 mock treatment 0.102 -0.076282 -0.0663 -0.037 -0.26337 -0.2252 -0.094 -0.30481 -0.2687 -0.3235 -0.9065 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I13 compound treatment 2.24 2.0617 1.1317 1.571 1.3446 0.9045 1.372 1.1612 0.8696 1.6776 0.9929 1078453 BSPBio_003566 Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I14 mock treatment 0.06 -0.11828 -0.1029 0.428 0.20163 0.1724 0.64 0.42919 0.3784 0.2586 0.6038 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I15 compound treatment 0.867 0.68872 0.599 1.22 0.99363 0.7689 1.068 0.85719 0.7319 1.2123 0.9946 3077146 BSPBio_003567 CN[C@@H]1[C@@H](O)C(OC2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)OC[C@]1(C)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I16 mock treatment 0.443 0.26472 0.2302 0.315 0.08863 0.0758 0.29 0.079193 0.0698 0.217 0.8603 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I17 compound treatment -0.348 -0.52628 -0.4577 -0.193 -0.41937 -0.3587 0.12 -0.090807 -0.0801 -0.5176 -0.8817 3069053 BSPBio_003568 CCOC(=O)n1ccn(C)c1=S 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I18 mock treatment 0.16 -0.018282 -0.0159 0.22 -0.00637 -0.0054 0.263 0.052193 0.046 0.0142 0.2907 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I19 compound treatment 0.788 0.60972 0.5303 0.433 0.20663 0.1767 0.521 0.31019 0.2735 0.5661 0.9097 3078275 BSPBio_003569 C[C@@H](N)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I20 mock treatment 0.298 0.11972 0.1041 0.381 0.15463 0.1322 0.664 0.45319 0.3996 0.3672 0.8468 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I21 compound treatment -0.151 -0.32928 -0.2864 -0.132 -0.35837 -0.3065 0.227 0.016193 0.0143 -0.334 -0.7959 3480340 BSPBio_003570 c1cn(cn1)C(c2ccccc2)c3ccc(cc3)c4ccccc4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I22 mock treatment 0.536 0.35772 0.3111 0.636 0.40963 0.3503 0.692 0.48119 0.4243 0.6268 0.9917 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I23 mock treatment -1.465 -1.6433 -1.4292 -1.465 -1.6914 -1.4465 -1.765 -1.9758 -1.742 -2.666 -0.9957 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 I24 mock treatment 0.242 0.063718 0.0554 0.008 -0.21837 -0.1868 0.1 -0.11081 -0.0977 -0.1322 -0.6068 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J01 mock treatment 0.125 -0.053282 -0.0463 0.365 0.13863 0.1186 0.518 0.30719 0.2708 0.1981 0.6618 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J02 mock treatment 0.6 0.42172 0.3668 0.596 0.36963 0.3161 0.657 0.44619 0.3934 0.6214 0.996 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J03 mock treatment -0.165 -0.34328 -0.2986 -0.277 -0.50337 -0.4305 -0.448 -0.65881 -0.5809 -0.7563 -0.9668 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J04 mock treatment 0.329 0.15072 0.1311 0.638 0.41163 0.352 0.73 0.51919 0.4578 0.5432 0.9173 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J05 mock treatment 0.044 -0.13428 -0.1168 0.526 0.29963 0.2563 0.007 -0.20381 -0.1797 -0.0232 -0.0695 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J06 mock treatment 0.442 0.26372 0.2294 0.254 0.02763 0.0236 0.5 0.28919 0.255 0.2933 0.8531 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J07 mock treatment 0.306 0.12772 0.1111 0.553 0.32663 0.2793 0.01 -0.20081 -0.177 0.1232 0.3531 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J08 mock treatment 0.157 -0.021282 -0.0185 0.292 0.06563 0.0561 -0.266 -0.47681 -0.4204 -0.221 -0.5206 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J09 mock treatment 0.169 -0.0092825 -0.0081 0.138 -0.08837 -0.0756 0.483 0.27219 0.24 0.0903 0.3586 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J10 mock treatment 0.274 0.095718 0.0832 0.225 -0.00137 -0.0012 0.16 -0.050807 -0.0448 0.0215 0.2277 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J11 mock treatment 0.231 0.052718 0.0458 0.171 -0.05537 -0.0474 0.048 -0.16281 -0.1435 -0.0837 -0.5302 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J12 mock treatment 0.392 0.21372 0.1859 0.187 -0.03937 -0.0337 -0.825 -1.0358 -0.9133 -0.4394 -0.4712 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J13 mock treatment 0.526 0.34772 0.3024 0.558 0.33163 0.2836 0.532 0.32119 0.2832 0.5018 0.9995 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J14 mock treatment 0.468 0.28972 0.252 0.545 0.31863 0.2725 0.287 0.076193 0.0672 0.3416 0.9057 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J15 mock treatment 0.413 0.23472 0.2041 0.232 0.00563 0.0048 0.389 0.17819 0.1571 0.2113 0.8203 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J16 mock treatment -0.702 -0.88028 -0.7656 -0.231 -0.45737 -0.3912 -0.107 -0.31781 -0.2802 -0.8296 -0.9175 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J17 mock treatment 0.401 0.22272 0.1937 0.677 0.45063 0.3854 0.368 0.15719 0.1386 0.4144 0.9146 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J18 mock treatment 0.375 0.19672 0.1711 0.322 0.09563 0.0818 0.304 0.093193 0.0822 0.1934 0.936 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J19 mock treatment -0.935 -1.1133 -0.9682 -1.059 -1.2854 -1.0993 -1.059 -1.2698 -1.1196 -1.8401 -0.998 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J20 mock treatment -0.206 -0.38428 -0.3342 -0.161 -0.38737 -0.3313 -0.228 -0.43881 -0.3869 -0.6076 -0.9974 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J21 mock treatment 0.292 0.11372 0.0989 0.372 0.14563 0.1245 0.63 0.41919 0.3696 0.3424 0.851 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J22 mock treatment -0.347 -0.52528 -0.4568 -0.07 -0.29637 -0.2535 0.358 0.14719 0.1298 -0.3352 -0.6226 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J23 mock treatment -0.049 -0.22728 -0.1977 0.069 -0.15737 -0.1346 0.096 -0.11481 -0.1012 -0.2503 -0.9638 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 J24 mock treatment 0.384 0.20572 0.1789 0.945 0.71863 0.6146 -0.005 -0.21581 -0.1903 0.3483 0.5215 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K01 mock treatment 1.324 1.1457 0.863 -0.442 -0.66837 -0.5716 -0.583 -0.79381 -0.6999 -0.2358 -0.1887 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K02 mock treatment -0.686 -0.86428 -0.7517 -0.806 -1.0324 -0.8829 -0.639 -0.84981 -0.7493 -1.3763 -0.9969 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K03 compound treatment 0.672 0.49372 0.4294 1.152 0.92563 0.7379 1.034 0.82319 0.7141 1.0863 0.9759 1461079 BSPBio_003571 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCN(C)CC3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K04 mock treatment -0.653 -0.83128 -0.723 -0.795 -1.0214 -0.8735 -0.711 -0.92181 -0.8127 -1.391 -0.997 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K05 compound treatment 3.234 3.0557 1.3009 4.821 4.5946 1.4219 3.449 3.2382 1.3334 2.3419 0.9993 3198532 BSPBio_003572 COC(=O)Nc1nc2ccc(cc2[nH]1)S(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K06 mock treatment -0.324 -0.50228 -0.4368 -0.133 -0.35937 -0.3073 0.122 -0.088807 -0.0783 -0.4749 -0.8796 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K07 compound treatment 0.684 0.50572 0.4398 0.728 0.50163 0.429 1.353 1.1422 0.8619 0.9993 0.944 2109 BSPBio_003573 OCc1c[nH]c2ccccc12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K08 mock treatment 0.545 0.36672 0.3189 0.476 0.24963 0.2135 0.54 0.32919 0.2902 0.475 0.9871 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K09 compound treatment -0.207 -0.38528 -0.3351 0.647 0.42063 0.3597 -0.317 -0.52781 -0.4654 -0.2544 -0.3759 1117560 BSPBio_003574 CC(=C)C1CCC(=CC1)CO 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K10 mock treatment 0.595 0.41672 0.3624 0.488 0.26163 0.2238 0.838 0.62719 0.553 0.6577 0.9423 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K11 compound treatment 0.5 0.32172 0.2798 1.027 0.80063 0.676 0.549 0.33819 0.2982 0.724 0.9164 3172846 BSPBio_003575 NC(CO)(CO)CO.OC(=O)C1CCn2c(ccc12)C(=O)c3ccccc3 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K12 mock treatment 0.29 0.11172 0.0972 0.377 0.15063 0.1288 0.041 -0.16981 -0.1497 0.044 0.2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K13 compound treatment -0.109 -0.28728 -0.2499 0.287 0.06063 0.0519 -0.028 -0.23881 -0.2106 -0.2359 -0.713 1017318 BSPBio_003576 NC(=O)c1ccc(N)nc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K14 mock treatment 0.163 -0.015282 -0.0133 0.346 0.11963 0.1023 0.434 0.22319 0.1968 0.165 0.7426 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K15 compound treatment 0.237 0.058718 0.0511 1.319 1.0926 0.811 0.819 0.60819 0.5362 0.8073 0.8292 3198319 BSPBio_003577 O=C1O[C@]2(C[C@H]3C=CC2=C1)[C@H]4CCCCN34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K16 mock treatment -0.066 -0.24428 -0.2125 -0.259 -0.48537 -0.4151 0.347 0.13619 0.1201 -0.293 -0.6085 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K17 compound treatment -0.38 -0.55828 -0.4855 0.658 0.43163 0.3691 0.438 0.22719 0.2003 0.0484 0.0755 3078274 BSPBio_003578 N[C@H](CO)Cc1ccccc1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K18 mock treatment -0.115 -0.29328 -0.2551 0.732 0.50563 0.4324 0.71 0.49919 0.4401 0.3565 0.534 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K19 compound treatment -1.636 -1.8143 -1.5779 -1.7 -1.9264 -1.6475 -1.407 -1.6178 -1.4264 -2.6857 -0.9982 3078461 BSPBio_003579 NCCc1ccccc1S(=O)(=O)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K20 mock treatment 0.282 0.10372 0.0902 0.649 0.42263 0.3614 -0.015 -0.22581 -0.1991 0.1458 0.3452 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K21 compound treatment -0.527 -0.70528 -0.6134 -1.09 -1.3164 -1.1258 -0.827 -1.0378 -0.915 -1.5324 -0.9729 1912 BSPBio_003580 [O-][N+](=O)c1cccc2cn[nH]c12 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K22 mock treatment 0.262 0.083718 0.0728 0.367 0.14063 0.1203 0.637 0.42619 0.3758 0.3284 0.8186 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K23 mock treatment -1.358 -1.5363 -1.3361 -1.177 -1.4034 -1.2002 -1.205 -1.4158 -1.2483 -2.185 -0.999 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 K24 mock treatment 0.049 -0.12928 -0.1124 0.022 -0.20437 -0.1748 0.45 0.23919 0.2109 -0.0441 -0.1488 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L01 mock treatment -0.516 -0.69428 -0.6038 -0.105 -0.33137 -0.2834 -0.311 -0.52181 -0.4601 -0.7779 -0.96 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L02 mock treatment 0.2 0.021718 0.0189 0.361 0.13463 0.1151 0.737 0.52619 0.4639 0.3452 0.7217 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L03 mock treatment 0.844 0.66572 0.579 0.57 0.34363 0.2939 0.791 0.58019 0.5115 0.7993 0.967 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L04 mock treatment 0.257 0.078718 0.0685 0.457 0.23063 0.1972 0.293 0.082193 0.0725 0.1952 0.8834 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L05 mock treatment 0.825 0.64672 0.5625 0.367 0.14063 0.1203 0.14 -0.070807 -0.0624 0.3581 0.619 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L06 mock treatment 0.181 0.0027175 0.0024 0.292 0.06563 0.0561 0.518 0.30719 0.2708 0.1901 0.6874 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L07 mock treatment 0.255 0.076718 0.0667 0.317 0.09063 0.0775 0.532 0.32119 0.2832 0.2468 0.8196 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L08 mock treatment 0.372 0.19372 0.1685 0.38 0.15363 0.1314 0.378 0.16719 0.1474 0.2582 0.9949 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L09 mock treatment 0.511 0.33272 0.2894 0.39 0.16363 0.1399 0.4 0.18919 0.1668 0.3442 0.9504 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L10 mock treatment 0.179 7.1752E-4 6.0E-4 0.161 -0.06537 -0.0559 0.241 0.030193 0.0266 -0.0165 -0.2672 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L11 mock treatment 0.026 -0.15228 -0.1324 0.017 -0.20937 -0.1791 -0.224 -0.43481 -0.3834 -0.4012 -0.9049 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L12 mock treatment -0.188 -0.36628 -0.3186 -0.311 -0.53737 -0.4596 -0.301 -0.51181 -0.4513 -0.7098 -0.9878 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L13 mock treatment 0.113 -0.065282 -0.0568 -0.038 -0.26437 -0.2261 0.113 -0.097807 -0.0862 -0.2131 -0.8574 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L14 mock treatment 0.698 0.51972 0.452 0.54 0.31363 0.2682 0.512 0.30119 0.2656 0.5691 0.9665 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L15 mock treatment -0.113 -0.29128 -0.2533 0.201 -0.02537 -0.0217 0.232 0.021193 0.0187 -0.148 -0.5805 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L16 mock treatment 0.366 0.18772 0.1633 0.586 0.35963 0.3076 0.23 0.019193 0.0169 0.2816 0.8078 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L17 mock treatment 0.455 0.27672 0.2407 0.226 -3.6997E-4 -3.0E-4 0.54 0.32919 0.2902 0.3063 0.8125 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L18 mock treatment 0.366 0.18772 0.1633 -0.269 -0.49537 -0.4237 0.456 0.24519 0.2162 -0.0255 -0.0508 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L19 mock treatment 0.172 -0.0062825 -0.0055 -0.11 -0.33637 -0.2877 0.063 -0.14781 -0.1303 -0.2445 -0.774 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L20 mock treatment 0.667 0.48872 0.425 0.211 -0.01537 -0.0131 -0.434 -0.64481 -0.5685 -0.0904 -0.1274 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L21 mock treatment -0.224 -0.40228 -0.3499 -0.028 -0.25437 -0.2175 -0.222 -0.43281 -0.3816 -0.5479 -0.9757 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L22 mock treatment 1.027 0.84872 0.7287 0.546 0.31963 0.2734 0.43 0.21919 0.1933 0.6901 0.8606 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L23 mock treatment 0.521 0.34272 0.2981 0.369 0.14263 0.122 0.04 -0.17081 -0.1506 0.1556 0.4376 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 L24 mock treatment -0.159 -0.33728 -0.2933 0.128 -0.09837 -0.0841 0.597 0.38619 0.3405 -0.0213 -0.0467 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M01 mock treatment 0.5 0.32172 0.2798 0.829 0.60263 0.5154 0.386 0.17519 0.1545 0.5483 0.9041 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M02 mock treatment -0.042 -0.22028 -0.1916 0.429 0.20263 0.1733 0.321 0.11019 0.0972 0.0455 0.165 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M03 compound treatment 1.848 1.6697 1.0361 3.741 3.5146 1.3216 1.409 1.1982 0.8841 1.8717 0.9862 3198318 BSPBio_003581 C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M04 mock treatment 0.137 -0.041282 -0.0359 0.444 0.21763 0.1861 0.346 0.13519 0.1192 0.1555 0.6947 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M05 compound treatment 0.224 0.045718 0.0398 0.096 -0.13037 -0.1115 0.304 0.093193 0.0822 0.006 0.0418 3198320 BSPBio_003582 Clc1ccc(CO/N=C(\Cn2ccnc2)/c3ccc(Cl)cc3Cl)c(Cl)c1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M06 mock treatment -0.083 -0.26128 -0.2272 0.316 0.08963 0.0767 0.223 0.012193 0.0108 -0.0807 -0.3363 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M07 compound treatment 0.703 0.52472 0.4564 0.0 -0.22637 -0.1936 0.389 0.17819 0.1571 0.2424 0.4662 3077148 BSPBio_003583 CCCCC(=O)Oc1ccccc1C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M08 mock treatment 0.534 0.35572 0.3094 0.457 0.23063 0.1972 0.381 0.17019 0.1501 0.3791 0.9564 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M09 compound treatment 0.5 0.32172 0.2798 0.329 0.10263 0.0878 0.467 0.25619 0.2259 0.3426 0.9256 3480341 BSPBio_003584 CN1CCCC(CC1)n2nc(Cc3ccc(Cl)cc3)c4ccccc4c2=O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M10 mock treatment 0.523 0.34472 0.2998 0.545 0.31863 0.2725 0.275 0.064193 0.0566 0.3631 0.8876 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M11 compound treatment 0.245 0.066718 0.058 0.142 -0.08437 -0.0722 -0.21 -0.42081 -0.371 -0.2224 -0.5815 3081194 BSPBio_003585 CC(=O)O[C@@H]1CC(=O)OC(C)(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6)[C@]21C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M12 mock treatment -0.123 -0.30128 -0.262 -0.016 -0.24237 -0.2073 -0.055 -0.26581 -0.2344 -0.4063 -0.9955 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M13 compound treatment -0.667 -0.84528 -0.7352 -0.737 -0.96337 -0.8239 -0.652 -0.86281 -0.7607 -1.3393 -0.9988 1907763 BSPBio_003586 Oc1ccc(/C=C/C(=O)OCCc2ccccc2)cc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M14 mock treatment 0.778 0.59972 0.5216 0.652 0.42563 0.364 0.569 0.35819 0.3158 0.6936 0.9768 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M15 compound treatment 2.375 2.1967 1.1599 3.724 3.4976 1.3197 1.497 1.2862 0.9171 1.9611 0.9895 3198321 BSPBio_003587 CCCCCCCC/C=C/CCCCCCCCOP(=O)(O)OCC[N+](C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M16 mock treatment 0.518 0.33972 0.2955 0.563 0.33663 0.2879 0.579 0.36819 0.3246 0.5242 0.9986 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M17 compound treatment 0.894 0.71572 0.6225 1.01 0.78363 0.667 1.292 1.0812 0.8366 1.2275 0.9916 2097 BSPBio_003588 CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M18 mock treatment 0.137 -0.041282 -0.0359 0.374 0.14763 0.1263 0.108 -0.10281 -0.0906 -2.0E-4 -0.0011 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M19 compound treatment 2.333 2.1547 1.1514 1.901 1.6746 1.0041 1.883 1.6722 1.0398 1.8447 0.9983 122 BSPBio_003589 C(c1c[nH]c2ccccc12)c3c[nH]c4ccccc34 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M20 mock treatment 0.247 0.068718 0.0598 0.406 0.17963 0.1536 0.059 -0.15181 -0.1338 0.0459 0.2163 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M21 compound treatment 0.65 0.47172 0.4103 0.633 0.40663 0.3478 0.198 -0.012807 -0.0113 0.4311 0.8014 3055363 BSPBio_003590 COc1cc(/C=C/C(=C/C(=O)\C=C\c2ccc(O)c(OC)c2)/O)ccc1O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M22 mock treatment 0.345 0.16672 0.145 0.737 0.51063 0.4367 0.563 0.35219 0.3105 0.5151 0.928 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M23 mock treatment -1.071 -1.2493 -1.0865 -0.902 -1.1284 -0.965 -1.039 -1.2498 -1.1019 -1.8206 -0.9983 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 M24 mock treatment 0.223 0.044718 0.0389 0.207 -0.01937 -0.0166 0.105 -0.10581 -0.0933 -0.041 -0.4 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N01 mock treatment 0.434 0.25572 0.2224 0.31 0.08363 0.0715 0.461 0.25019 0.2206 0.2971 0.9245 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N02 mock treatment 0.622 0.44372 0.3859 0.55 0.32363 0.2768 0.569 0.35819 0.3158 0.5649 0.9906 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N03 mock treatment 0.0 -0.17828 -0.1551 0.244 0.01763 0.0151 0.573 0.36219 0.3193 0.1036 0.2914 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N04 mock treatment 0.363 0.18472 0.1607 0.371 0.14463 0.1237 0.589 0.37819 0.3334 0.3567 0.914 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N05 mock treatment 1.117 0.93872 0.7731 0.086 -0.14037 -0.12 -0.101 -0.31181 -0.2749 0.2183 0.2633 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N06 mock treatment 0.373 0.19472 0.1693 0.092 -0.13437 -0.1149 0.253 0.042193 0.0372 0.0529 0.2543 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N07 mock treatment 0.457 0.27872 0.2424 0.327 0.10063 0.0861 0.472 0.26119 0.2303 0.3226 0.9344 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N08 mock treatment 0.122 -0.056282 -0.0489 -0.042 -0.26837 -0.2295 -0.287 -0.49781 -0.4389 -0.4142 -0.8322 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N09 mock treatment 0.452 0.27372 0.2381 0.268 0.04163 0.0356 0.188 -0.022807 -0.0201 0.1464 0.6061 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N10 mock treatment -0.279 -0.45728 -0.3977 0.141 -0.08537 -0.073 0.477 0.26619 0.2347 -0.1363 -0.2915 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N11 mock treatment -0.341 -0.51928 -0.4516 -0.602 -0.82837 -0.7084 -0.438 -0.64881 -0.572 -1.0 -0.9839 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N12 mock treatment -0.145 -0.32328 -0.2812 -0.349 -0.57537 -0.4921 -0.033 -0.24381 -0.215 -0.5705 -0.9413 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N13 mock treatment 0.646 0.46772 0.4068 0.577 0.35063 0.2999 0.548 0.33719 0.2973 0.5796 0.9886 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N14 mock treatment 0.526 0.34772 0.3024 0.702 0.47563 0.4068 0.571 0.36019 0.3176 0.5928 0.9911 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N15 mock treatment 0.418 0.23972 0.2085 0.43 0.20363 0.1741 0.44 0.22919 0.2021 0.3376 0.9971 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N16 mock treatment -0.56 -0.73828 -0.6421 -0.508 -0.73437 -0.628 -0.667 -0.87781 -0.7739 -1.1802 -0.9954 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N17 mock treatment -0.055 -0.23328 -0.2029 0.385 0.15863 0.1357 0.296 0.085193 0.0751 0.0046 0.0178 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N18 mock treatment 0.134 -0.044282 -0.0385 0.407 0.18063 0.1545 0.252 0.041193 0.0363 0.0879 0.5384 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N19 mock treatment 0.351 0.17272 0.1502 0.096 -0.13037 -0.1115 0.36 0.14919 0.1315 0.0983 0.4298 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N20 mock treatment 0.448 0.26972 0.2346 0.646 0.41963 0.3589 -0.136 -0.34681 -0.3058 0.1661 0.3154 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N21 mock treatment 0.218 0.039718 0.0345 0.397 0.17063 0.1459 0.308 0.097193 0.0857 0.1537 0.8897 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N22 mock treatment -0.011 -0.18928 -0.1646 0.098 -0.12837 -0.1098 -0.196 -0.40681 -0.3587 -0.3655 -0.8923 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N23 mock treatment -0.074 -0.25228 -0.2194 0.195 -0.03137 -0.0268 -0.125 -0.33581 -0.2961 -0.3131 -0.8474 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 N24 mock treatment 0.17 -0.0082825 -0.0072 0.096 -0.13037 -0.1115 0.03 -0.18081 -0.1594 -0.1606 -0.8248 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O01 mock treatment -0.748 -0.92628 -0.8056 -0.732 -0.95837 -0.8196 -0.878 -1.0888 -0.96 -1.4926 -0.9967 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O02 mock treatment 0.254 0.075718 0.0659 -0.127 -0.35337 -0.3022 0.368 0.15719 0.1386 -0.0564 -0.1665 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O03 compound treatment -0.08 -0.25828 -0.2246 -0.44 -0.66637 -0.5699 -0.065 -0.27581 -0.2432 -0.5991 -0.909 1017172 BSPBio_003591 C=CCSCC=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O04 mock treatment -0.158 -0.33628 -0.2925 0.241 0.01463 0.0125 0.414 0.20319 0.1792 -0.0582 -0.1696 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O05 compound treatment 0.874 0.69572 0.6051 2.733 2.5066 1.1827 2.322 2.1112 1.1472 1.6945 0.9654 3081195 BSPBio_003592 CC(=O)O[C@@]1(CCC2C3C=C(Cl)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(=O)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O06 mock treatment -0.103 -0.28128 -0.2446 0.247 0.02063 0.0176 0.309 0.098193 0.0866 -0.0811 -0.3117 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O07 compound treatment -0.989 -1.1673 -1.0152 -1.081 -1.3074 -1.1181 -1.137 -1.3478 -1.1883 -1.9177 -0.9979 1029168 BSPBio_003593 CC(=O)c1ccc[nH]1 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O08 mock treatment 0.674 0.49572 0.4311 -0.171 -0.39737 -0.3398 -0.008 -0.21881 -0.1929 -0.0587 -0.1008 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O09 compound treatment 0.781 0.60272 0.5242 2.532 2.3056 1.1465 -0.328 -0.53881 -0.4751 0.6903 0.5124 3198420 BSPBio_003594 CC[C@]1(O)CC2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O10 mock treatment 0.556 0.37772 0.3285 -0.322 -0.54837 -0.469 0.165 -0.045807 -0.0404 -0.1044 -0.1819 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O11 compound treatment -0.836 -1.0143 -0.8821 -0.942 -1.1684 -0.9992 -0.538 -0.74881 -0.6602 -1.4674 -0.9865 2272 BSPBio_003595 OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)/C=C/c2ccc(O)c(O)c2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O12 mock treatment 0.095 -0.083282 -0.0724 0.004 -0.22237 -0.1902 0.528 0.31719 0.2797 0.0098 0.0285 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O13 compound treatment 0.287 0.10872 0.0946 0.004 -0.22237 -0.1902 1.898 1.6872 1.0439 0.5475 0.5139 1478 BSPBio_003596 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O14 mock treatment 0.486 0.30772 0.2676 0.512 0.28563 0.2443 0.715 0.50419 0.4445 0.5522 0.9629 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O15 compound treatment 0.195 0.016718 0.0145 1.42 1.1936 0.8506 1.9 1.6892 1.0445 1.1025 0.8184 2777 BSPBio_003597 COc1cc(N)c(Cl)cc1C(=O)NC2CCN(Cc3ccccc3)CC2 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O16 mock treatment 0.822 0.64372 0.5598 0.319 0.09263 0.0792 0.495 0.28419 0.2506 0.5136 0.8305 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O17 compound treatment 3.513 3.3347 1.3363 3.278 3.0516 1.2651 3.68 3.4692 1.3615 2.288 0.9995 3173083 BSPBio_003598 CO[C@H]1[C@H](O)CC(=O)O[C@@H](C)C/C=C/C=C/[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@H](O)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O18 mock treatment -0.144 -0.32228 -0.2803 0.028 -0.19837 -0.1697 -0.01 -0.22081 -0.1947 -0.3722 -0.9765 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O19 compound treatment 1.292 1.1137 0.8501 1.078 0.85163 0.7021 1.314 1.1032 0.8459 1.3845 0.9963 1383 BSPBio_003599 CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2OC3(O[C@@]4(CC[C@](C)(O4)[C@H]5CC[C@](O)(CC)[C@H](C)O5)[C@H](O)C=C3)[C@H](C)C[C@@H]2C)C(=O)O 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O20 mock treatment -0.455 -0.63328 -0.5508 0.48 0.25363 0.2169 0.089 -0.12181 -0.1074 -0.2548 -0.4235 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O21 compound treatment -0.073 -0.25128 -0.2185 0.182 -0.04437 -0.0379 -0.117 -0.32781 -0.289 -0.315 -0.8645 1000112 BSPBio_003600 CC(=O)O[C@H]1[C@@H](O)C2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O22 mock treatment -0.095 -0.27328 -0.2377 0.583 0.35663 0.305 0.731 0.52019 0.4586 0.3037 0.5062 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O23 mock treatment -0.55 -0.72828 -0.6334 -0.784 -1.0104 -0.8641 -0.924 -1.1348 -1.0005 -1.4422 -0.9838 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 O24 mock treatment 0.362 0.18372 0.1598 0.227 6.3003E-4 5.0E-4 0.011 -0.19981 -0.1762 -0.0091 -0.0385 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P01 mock treatment -0.644 -0.82228 -0.7151 -0.545 -0.77137 -0.6597 -0.217 -0.42781 -0.3772 -1.0115 -0.9694 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P02 mock treatment 0.177 -0.0012825 -0.0011 0.407 0.18063 0.1545 0.104 -0.10681 -0.0942 0.0342 0.1889 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P03 mock treatment 0.662 0.48372 0.4207 0.709 0.48263 0.4128 0.446 0.23519 0.2074 0.6009 0.9618 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P04 mock treatment 0.037 -0.14128 -0.1229 0.31 0.08363 0.0715 0.031 -0.17981 -0.1585 -0.1212 -0.5691 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P05 mock treatment -0.006 -0.18428 -0.1603 0.89 0.66363 0.5676 0.446 0.23519 0.2074 0.3549 0.5677 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P06 mock treatment 0.178 -2.8248E-4 -2.0E-4 0.355 0.12863 0.11 0.326 0.11519 0.1016 0.122 0.8149 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P07 mock treatment -0.5 -0.67828 -0.5899 -0.254 -0.48037 -0.4108 -0.838 -1.0488 -0.9247 -1.1117 -0.9491 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P08 mock treatment -0.353 -0.53128 -0.4621 0.157 -0.06937 -0.0593 0.484 0.27319 0.2409 -0.162 -0.3088 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P09 mock treatment -0.653 -0.83128 -0.723 -0.062 -0.28837 -0.2466 0.122 -0.088807 -0.0783 -0.605 -0.7879 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P10 mock treatment 0.22 0.041718 0.0363 0.201 -0.02537 -0.0217 0.183 -0.027807 -0.0245 -0.0057 -0.1173 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P11 mock treatment 0.225 0.046718 0.0406 -0.175 -0.40137 -0.3433 -0.185 -0.39581 -0.349 -0.3762 -0.7659 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P12 mock treatment -0.037 -0.21528 -0.1872 0.041 -0.18537 -0.1585 -0.057 -0.26781 -0.2361 -0.336 -0.9866 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P13 mock treatment -0.649 -0.82728 -0.7195 -0.304 -0.53037 -0.4536 -0.868 -1.0788 -0.9512 -1.2264 -0.9612 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P14 mock treatment 0.6 0.42172 0.3668 1.08 0.85363 0.7031 0.838 0.62719 0.553 0.9369 0.9692 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P15 mock treatment 0.608 0.42972 0.3737 0.493 0.26663 0.228 0.119 -0.091807 -0.0809 0.3007 0.6754 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P16 mock treatment -0.04 -0.21828 -0.1898 0.074 -0.15237 -0.1303 0.306 0.095193 0.0839 -0.1364 -0.5565 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P17 mock treatment -0.164 -0.34228 -0.2977 0.027 -0.19937 -0.1705 -0.086 -0.29681 -0.2617 -0.4214 -0.9766 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P18 mock treatment 0.226 0.047718 0.0415 0.131 -0.09537 -0.0816 -0.12 -0.33081 -0.2917 -0.1915 -0.6265 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P19 mock treatment 0.639 0.46072 0.4007 -0.082 -0.30837 -0.2637 0.061 -0.14981 -0.1321 0.0028 0.0057 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P20 mock treatment 0.496 0.31772 0.2763 0.122 -0.10437 -0.0893 -0.119 -0.32981 -0.2908 -0.0599 -0.1457 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P21 mock treatment -0.227 -0.40528 -0.3525 -0.034 -0.26037 -0.2227 -0.318 -0.52881 -0.4662 -0.6012 -0.9613 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P22 mock treatment 0.553 0.37472 0.3259 0.478 0.25163 0.2152 0.453 0.24219 0.2135 0.4357 0.9788 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P23 mock treatment 0.367 0.18872 0.1641 0.056 -0.17037 -0.1457 -0.157 -0.36781 -0.3243 -0.1766 -0.451 1148.0047 ManualSNR(1148.0047) MeSMM 1148.0047.2464 P24 mock treatment 0.0 -0.17828 -0.1551 0.112 -0.11437 -0.0978 -0.168 -0.37881 -0.334 -0.3388 -0.8893