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 COMPOSITE_Z REPRODUCIBILITY CHEMBANK_ID VIRTUAL_ID SMILES 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A01 compound treatment 0.2079 0.0557 2.02 0.1372 -0.0177 -0.93 0.7743 0.3482 3029892 ChemDiv3_009505 CC1CCN(CC1)C(=O)CN(C)S(=O)(=O)c2cccc3nsnc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A02 compound treatment 0.1383 -0.0139 -0.5 0.1336 -0.0213 -1.11 -1.1454 -0.9359 3029893 ChemDiv3_009506 Cc1cc(C)c2sc(nc2c1)N3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A03 compound treatment 0.2206 0.0684 2.48 0.1462 -0.0087 -0.46 1.4334 0.568 3121157 ChemDiv3_009507 COc1ccc(OC)c(c1)C2N(Cc3ccc(C)cc3)CCCN2Cc4ccc(F)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A04 compound treatment 0.5347 0.382 13.88 0.5473 0.392 20.54 24.343 0.9818 3029896 ChemDiv3_009508 N=C/1N2C=CSC2=NC(=O)\C1=C/c3ccc(SC4CCCCC4)o3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A05 compound treatment 0.2072 0.055 2.0 0.1495 -0.0054 -0.28 1.2116 0.601 3121158 ChemDiv3_009509 CC1CN(CC(C)O1)C(=O)CCn2c(=O)oc3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A06 compound treatment 0.1002 -0.052 -1.89 0.1064 -0.0485 -2.54 -3.1302 -0.9894 3121159 ChemDiv3_009510 O=C(CSc1c2CCCc2nc3ccccc13)N4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A07 compound treatment 0.2298 0.0776 2.82 0.1518 -0.0031 -0.16 1.8768 0.6653 3029899 ChemDiv3_009511 CC(C)NC(=O)CCn1c(=O)sc2ccccc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A08 compound treatment 0.1509 -0.00131 -0.05 0.1524 -0.0025 -0.13 -0.1261 -0.9065 3029968 ChemDiv3_009512 COc1ccc(cc1)n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC=C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A09 compound treatment 0.6398 0.488 17.7 0.3606 0.206 10.77 20.1294 0.9716 3029970 ChemDiv3_009513 CC(C1Sc2ccccc2N(Cc3ccc(F)cc3)C1=O)C(=O)NC4CCCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A10 compound treatment 0.2966 0.144 5.24 0.2868 0.132 6.91 8.5887 0.9907 3029973 ChemDiv3_009514 CCc1ccc(cc1)n2c(nc3ccccc3c2=O)N(C)Cc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A11 compound treatment 0.2243 0.0721 2.62 0.1553 4.03E-4 0.02 1.8652 0.7128 3029974 ChemDiv3_009515 Cn1c(cc2c(=O)[nH]c3ccccc3c12)C(=O)N4CCCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A12 compound treatment 0.1458 -0.00641 -0.23 0.1508 -0.0041 -0.21 -0.3162 -0.9992 3029975 ChemDiv3_009516 CC1CCC(CC1)NS(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A13 compound treatment 0.2235 0.0713 2.59 0.1666 0.0117 0.61 2.263 0.851 3121160 ChemDiv3_009517 CC1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)CC1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A14 compound treatment 0.1495 -0.00271 -0.1 0.222 0.0671 3.51 2.4144 0.687 3029978 ChemDiv3_009518 CCCCN(C)S(=O)(=O)c1ccc2n(C)c(=O)oc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A15 compound treatment 0.2137 0.0615 2.23 0.14 -0.0149 -0.78 1.0268 0.4343 3121161 ChemDiv3_009519 O=C(CSc1c2CCCCc2nc3ccccc13)NC4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A16 compound treatment 0.1438 -0.00841 -0.31 0.1474 -0.0075 -0.39 -0.4934 -0.9923 3029981 ChemDiv3_009520 COc1ccc(cc1)N(C)S(=O)(=O)c2ccc3n(C)c(=O)oc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A17 compound treatment 0.3491 0.197 7.15 0.2272 0.0723 3.79 7.73 0.9558 3121162 ChemDiv3_009521 CC1CCCN(C1)c2c3CCCCc3nc4ccccc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A18 compound treatment 0.1352 -0.017 -0.62 0.1445 -0.0104 -0.54 -0.8215 -0.998 3029984 ChemDiv3_009522 CN(C1CCCCC1)S(=O)(=O)c2ccc3n(C)cc(C(=O)NCCN4CCCC4)c(=O)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A19 compound treatment 0.2234 0.0712 2.58 0.1632 0.0083 0.43 2.1345 0.8146 3121163 ChemDiv3_009523 CC1(C)CC(=O)c2sc(Nc3nc4c(F)cccc4s3)nc2C1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A20 compound treatment 0.142 -0.0102 -0.37 0.1451 -0.0098 -0.51 -0.6248 -0.9873 3121164 ChemDiv3_009524 CCn1cc(C(=O)N2CCCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A21 compound treatment 0.2717 0.119 4.34 0.171 0.0161 0.84 3.663 0.829 3029987 ChemDiv3_009525 Fc1ccc(Nc2nc3ccc(F)cc3s2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A22 compound treatment 0.1484 -0.00381 -0.14 0.1624 0.0075 0.39 0.1799 0.432 3121165 ChemDiv3_009526 CCN(CC)S(=O)(=O)c1ccc2n(CC=C)cc(C(=O)NC3CCCC3)c(=O)c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A23 mock treatment 0.2421 0.0899 3.26 0.1525 -0.0024 -0.13 2.2184 0.6794 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 A24 mock treatment 0.1452 -0.00701 -0.25 0.1479 -0.007 -0.37 -0.439 -0.9842 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B01 compound treatment 0.153 7.88E-4 0.03 0.1504 -0.0045 -0.24 -0.1462 -0.6167 3029990 ChemDiv3_009527 Cc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)N3CCC4(CC3)OCCO4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B02 compound treatment 0.1488 -0.00341 -0.12 0.1475 -0.0074 -0.39 -0.3614 -0.8889 3029992 ChemDiv3_009528 CC(C)NC(=O)c1cc(C)nn1c2ccccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B03 compound treatment 0.1417 -0.0105 -0.38 0.1482 -0.0067 -0.35 -0.5177 -0.9991 3030151 ChemDiv3_009529 CCN(CC)C(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B04 compound treatment 0.141 -0.0112 -0.41 0.1416 -0.0133 -0.7 -0.78 -0.9673 3030154 ChemDiv3_009530 CC1=C(C(=O)Nc2ccccc2Br)C3(CCCCC3)OC1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B05 compound treatment 0.1004 -0.0518 -1.88 0.1251 -0.0298 -1.56 -2.4328 -0.9957 3030157 ChemDiv3_009531 Clc1cccc(Cl)c1S(=O)(=O)Cc2ccc(o2)C(=O)N3CCN(Cc4ccccc4)CC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B06 compound treatment 0.11 -0.0422 -1.53 0.1135 -0.0414 -2.17 -2.6158 -0.9856 3030158 ChemDiv3_009532 CCCN(CCC)C(=O)C1=C(C)C(=O)OC21CCCCC2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B07 compound treatment 0.1425 -0.00971 -0.35 0.1458 -0.0091 -0.48 -0.586 -0.989 3030161 ChemDiv3_009533 Cc1oc(nc1CN2CCC(CC2)C(=O)NCc3ccc(Cl)cc3)c4cccc(Cl)c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B08 compound treatment 0.1966 0.0444 1.61 0.1764 0.0215 1.13 1.9353 0.9846 3030163 ChemDiv3_009534 COc1ccc(CCNc2cc(C)nc3c(c(C)nn23)c4ccc(OC)c(OC)c4)c(OC)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B09 compound treatment 0.1743 0.0221 0.8 0.1967 0.0418 2.19 2.1144 0.9072 3121166 ChemDiv3_009535 Cc1oc(nc1CSCC(=O)NC2CCCC2)c3ccccc3Cl 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B10 compound treatment 0.3653 0.213 7.73 0.3797 0.225 11.77 13.7909 0.9793 3030165 ChemDiv3_009536 Cc1c(sc2nc(cn12)c3ccccc3)C(=O)N4CCCc5ccccc45 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B11 compound treatment 0.1405 -0.0117 -0.43 0.151 -0.0039 -0.2 -0.4449 -0.9434 3121167 ChemDiv3_009537 Cc1oc(nc1CSCC(=O)NC2CC2)c3ccc(C)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B12 compound treatment 0.2127 0.0605 2.2 0.264 0.109 5.71 5.5913 0.9137 3030168 ChemDiv3_009538 Cc1cc2cc(CNC(=O)C3CCCCC3)ccc2[nH]1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B13 compound treatment 0.1503 -0.00191 -0.07 0.1567 0.0018 0.09 0.0177 0.1509 3121168 ChemDiv3_009539 Cc1oc(nc1CS(=O)CC(=O)NCc2ccccn2)c3ccccc3F 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B14 compound treatment 0.1948 0.0426 1.55 0.2549 0.1 5.24 4.795 0.8784 3121169 ChemDiv3_009540 Cc1cc2cc(CNC(=O)Cc3cccc(C)c3)ccc2[nH]1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B15 compound treatment 0.1381 -0.0141 -0.51 0.1395 -0.0154 -0.81 -0.9322 -0.9761 3030241 ChemDiv3_009541 COc1ccc(cc1OC)c2nc(CS(=O)CC(=O)NC(C)c3ccccc3)c(C)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B16 compound treatment 0.2234 0.0712 2.58 0.2213 0.0664 3.48 4.2853 0.9893 3030245 ChemDiv3_009542 Cc1cc2cc(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)ccc2n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B17 compound treatment 0.1368 -0.0154 -0.56 0.1503 -0.0046 -0.24 -0.5657 -0.929 3030246 ChemDiv3_009543 Cc1oc(nc1CS(=O)(=O)CC(=O)NCc2ccc3OCOc3c2)c4ccccc4C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B18 compound treatment 0.6314 0.479 17.39 1.1483 0.993 52.01 49.0724 0.8949 3030247 ChemDiv3_009544 Fc1ccc(cc1F)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B19 compound treatment 0.1453 -0.00691 -0.25 0.1537 -0.0012 -0.06 -0.2217 -0.8573 3030251 ChemDiv3_009545 CCN1C(=O)c2ccccc2S(=O)c3ccc(cc13)C(=O)NCC(OC)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B20 compound treatment 0.5937 0.441 16.03 1.02 0.865 45.29 43.3554 0.9025 3030252 ChemDiv3_009546 O=C1N(Cc2ccc3[nH]c4CCCCc4c3c2)C(=O)c5ccccc15 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B21 compound treatment 0.1443 -0.00791 -0.29 0.153 -0.0019 -0.1 -0.2733 -0.8993 3121348 ChemDiv3_009547 CN(C)CCNC(=O)c1ccc2c(c1)N(Cc3ccc(F)cc3)C(=O)c4ccccc4S2(=O)=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B22 compound treatment 0.1224 -0.0298 -1.08 0.1407 -0.0142 -0.74 -1.2907 -0.9832 3030257 ChemDiv3_009548 Cc1cc2cc(CNC(=S)Nc3ccccc3)ccc2n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B23 mock treatment 0.1508 -0.00141 -0.05 0.1568 0.0019 0.1 0.0342 0.3054 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 B24 mock treatment 0.1563 0.00409 0.15 0.1534 -0.0015 -0.08 0.0495 0.2952 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C01 compound treatment 0.2095 0.0573 2.08 0.1751 0.0202 1.06 2.2183 0.9508 3121349 ChemDiv3_009549 O=C(C(Cc1ccccc1)NS(=O)(=O)c2cccc3nsnc23)N4CCC5(CC4)OCCO5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C02 compound treatment 0.1608 0.00859 0.31 0.1726 0.0177 0.93 0.8758 0.8956 3030261 ChemDiv3_009550 COc1ccc(C)c2sc(nc12)N3CCN(CC3)c4nc5c(OC)ccc(C)c5s4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C03 compound treatment 0.4925 0.34 12.35 0.3005 0.146 7.62 14.124 0.9731 3121350 ChemDiv3_009551 Cc1ccc(cc1)n2c(=O)n(Cc3ccccc3F)c4cc(ccc4c2=O)C(=O)NCc5ccco5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C04 compound treatment 0.1127 -0.0395 -1.43 0.1213 -0.0336 -1.76 -2.2578 -0.9949 3030646 ChemDiv3_009552 Cn1nc(c2ccc(Cl)cc2)c3cc(sc13)C(=O)N4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C05 compound treatment 0.2711 0.119 4.32 0.1858 0.0309 1.62 4.1954 0.9103 3121351 ChemDiv3_009553 CC(C)NC(=O)CCn1c(=O)oc2ccccc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C06 compound treatment 0.1504 -0.00181 -0.07 0.1607 0.0058 0.3 0.1683 0.5415 3121352 ChemDiv3_009554 Clc1ccc2nc3CCCCc3c(SCC(=O)NCCN4CCOCC4)c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C07 compound treatment 0.3046 0.152 5.53 0.2091 0.0542 2.84 5.9178 0.9519 3030650 ChemDiv3_009555 O=C(CCn1c(=O)sc2ccccc12)NCc3cccs3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C08 compound treatment 0.2126 0.0604 2.19 0.232 0.0771 4.04 4.4041 0.9588 3121353 ChemDiv3_009556 CC(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3ccc(F)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C09 compound treatment 0.6521 0.5 18.15 0.4881 0.333 17.44 25.1649 0.9998 3121354 ChemDiv3_009557 CC(C1Sc2ccccc2N(Cc3cc(C)ccc3C)C1=O)C(=O)NCCc4ccc(Cl)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C10 compound treatment 0.2769 0.125 4.53 0.2828 0.128 6.7 7.935 0.9818 3030655 ChemDiv3_009558 CCc1ccc(cc1)n2c(nc3ccccc3c2=O)N4CCC(C)CC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C11 compound treatment 0.2333 0.0811 2.94 0.1464 -0.0085 -0.44 1.7668 0.5935 3030656 ChemDiv3_009559 Cn1c(cc2c(=O)[nH]c3ccccc3c12)C(=O)N4CCN(CC4)c5ccccc5F 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C12 compound treatment 0.1573 0.00509 0.18 0.1549 3.45E-6 0.0 0.1307 0.7078 3121355 ChemDiv3_009560 CC1Cc2ccccc2N1S(=O)(=O)c3ccc4n(C)c(=O)c(=O)n(C)c4c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C13 compound treatment 0.2296 0.0774 2.81 0.1534 -0.0015 -0.08 1.9309 0.6871 3121356 ChemDiv3_009561 Cn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCc4cccs4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C14 compound treatment 0.1342 -0.018 -0.65 0.1445 -0.0104 -0.54 -0.8472 -0.9958 3030662 ChemDiv3_009562 CC1CCC(CC1)NS(=O)(=O)c2ccc3n(C)c(=O)oc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C15 compound treatment 0.213 0.0608 2.21 0.1446 -0.0103 -0.54 1.1791 0.5191 3121357 ChemDiv3_009563 CCC(C)NC(=O)CSc1c2CCCCc2nc3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C16 compound treatment 0.1405 -0.0117 -0.43 0.1665 0.0116 0.61 0.1289 0.1739 3121358 ChemDiv3_009564 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCCN3CCC(Cc4ccccc4)CC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C17 compound treatment 0.4129 0.261 9.46 0.2412 0.0863 4.52 9.8858 0.9428 3030711 ChemDiv3_009565 CCc1ccc(Nc2c3CCCCc3nc4ccccc24)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C18 compound treatment 0.1444 -0.00781 -0.28 0.1696 0.0147 0.77 0.3438 0.4191 3121359 ChemDiv3_009566 CC1CCN(CC1)S(=O)(=O)c2ccc3n(C)cc(C(=O)N(C)Cc4ccccc4)c(=O)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C19 compound treatment 0.2494 0.0972 3.53 0.1906 0.0357 1.87 3.8162 0.9559 3030714 ChemDiv3_009567 Fc1cccc2sc(NCc3ccccc3)nc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C20 compound treatment 0.1444 -0.00781 -0.28 0.1703 0.0154 0.81 0.3697 0.4325 3121360 ChemDiv3_009568 CCn1cc(C(=O)NCc2ccccc2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C21 compound treatment 0.2376 0.0854 3.1 0.1836 0.0287 1.5 3.2542 0.9447 3030717 ChemDiv3_009569 Fc1ccc2nc(Nc3nnc(o3)c4ccco4)sc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C22 compound treatment 0.1415 -0.0107 -0.39 0.1467 -0.0082 -0.43 -0.5784 -0.9988 3121361 ChemDiv3_009570 CCN(CC)S(=O)(=O)c1ccc2n(CC=C)cc(C(=O)NCCN3CCCCCC3)c(=O)c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C23 mock treatment 0.2559 0.104 3.76 0.1548 -9.66E-5 -0.01 2.6578 0.7062 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 C24 mock treatment 0.1624 0.0102 0.37 0.1519 -0.003 -0.16 0.1506 0.3748 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D01 compound treatment 0.1349 -0.0173 -0.63 0.1734 0.0185 0.97 0.2406 0.2084 3030721 ChemDiv3_009571 CC(C)CCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D02 compound treatment 0.1398 -0.0124 -0.45 0.1682 0.0133 0.7 0.1739 0.2096 3121362 ChemDiv3_009572 CCCNC(=O)c1cc(C)nn1c2ccccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D03 compound treatment 0.1461 -0.00611 -0.22 0.1668 0.0119 0.62 0.2838 0.429 3030724 ChemDiv3_009573 Cc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D04 compound treatment 0.1469 -0.00531 -0.19 0.1489 -0.006 -0.31 -0.3583 -0.9726 3121363 ChemDiv3_009574 CC1=C(C(=O)NCc2ccco2)C3(CCCCC3)OC1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D05 compound treatment 1.5687 1.42 51.42 1.5668 1.41 73.91 88.6217 0.9843 3121364 ChemDiv3_009575 Clc1cccc(Cl)c1S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D06 compound treatment 0.136 -0.0162 -0.59 0.1527 -0.0022 -0.11 -0.4974 -0.8296 3029682 ChemDiv3_009576 CC1=C(C(=O)N2CCCCC2)C3(CCCCC3)OC1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D07 compound treatment 0.1373 -0.0149 -0.54 0.1506 -0.0043 -0.22 -0.5418 -0.9243 3121365 ChemDiv3_009577 Cc1oc(nc1CN2CCC(CC2)C(=O)NCCCN3CCCC3)c4cccc(Cl)c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D08 compound treatment 0.2291 0.0769 2.79 0.259 0.104 5.45 5.8271 0.9517 3121366 ChemDiv3_009578 COc1ccc(cc1OC)c2c(C)nn3c(cc(C)nc23)N4CCc5ccccc45 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D09 compound treatment 0.1476 -0.00461 -0.17 0.173 0.0181 0.95 0.5518 0.5733 3029686 ChemDiv3_009579 CSc1ccc(cc1)c2nc(CSCC(=O)N3CCCC3)c(C)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D10 compound treatment 0.1506 -0.00161 -0.06 0.1772 0.0223 1.17 0.7842 0.6708 3029687 ChemDiv3_009580 CNC(=O)c1sc2nc(cn2c1C)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D11 compound treatment 0.1343 -0.0179 -0.65 0.1552 3.03E-4 0.02 -0.4485 -0.6896 3121367 ChemDiv3_009581 Cc1oc(nc1CSCC(=O)N2CCC3(CC2)OCCO3)c4cccs4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D12 compound treatment 0.2007 0.0485 1.76 0.2066 0.0517 2.71 3.1585 0.9783 3121368 ChemDiv3_009582 Cc1cc2cc(CNC(=O)C3(CC4CC5CC(C4)C3)C5)ccc2[nH]1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D13 compound treatment 0.1843 0.0321 1.16 0.2039 0.049 2.57 2.6376 0.9362 3029691 ChemDiv3_009583 Cc1oc(nc1CS(=O)CC(=O)NC2CCCCCC2)c3cccc(C)c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D14 compound treatment 0.1589 0.00669 0.24 0.1786 0.0237 1.24 1.0491 0.8297 3121369 ChemDiv3_009584 Cc1cc2cc(CNC(=O)Cc3cccc4ccccc34)ccc2[nH]1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D15 compound treatment 0.1408 -0.0114 -0.41 0.1454 -0.0095 -0.5 -0.6444 -0.9959 3121370 ChemDiv3_009585 CN(Cc1ccccc1)C(=O)CS(=O)Cc2nc(oc2C)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D16 compound treatment 0.583 0.431 15.64 0.5402 0.385 20.17 25.3199 0.9921 3029749 ChemDiv3_009586 Cc1cc2cc(CNC(=O)COc3ccc4ccccc4c3)ccc2n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D17 compound treatment 0.1539 0.00169 0.06 0.1535 -0.0014 -0.07 -0.0084 -0.0878 3121371 ChemDiv3_009587 COC(CNC(=O)c1ccc2S(=O)c3ccccc3C(=O)N(Cc4ccccc4F)c2c1)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D18 compound treatment 1.1361 0.984 35.71 1.4488 1.29 67.74 73.1502 0.9553 3029751 ChemDiv3_009588 FC(F)(F)c1ccc(cc1)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D19 compound treatment 0.1749 0.0227 0.82 0.1769 0.022 1.15 1.3968 0.9865 3121372 ChemDiv3_009589 CCN1C(=O)c2ccccc2S(=O)(=O)c3ccc(cc13)C(=O)N4CCc5ccccc45 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D20 compound treatment 0.1528 5.88E-4 0.02 0.1783 0.0234 1.23 0.8814 0.7193 3029753 ChemDiv3_009590 Cc1cc2cc(CNS(=O)(=O)c3ccccc3)ccc2n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D21 compound treatment 0.1478 -0.00441 -0.16 0.1493 -0.0056 -0.29 -0.3204 -0.9596 3121373 ChemDiv3_009591 CN(C)CCNC(=O)c1ccc2c(c1)N(Cc3cc(C)ccc3C)C(=O)c4ccccc4S2(=O)=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D22 compound treatment 0.7974 0.645 23.42 1.2034 1.05 54.89 55.3728 0.9279 3029756 ChemDiv3_009592 CNC(=S)NCc1ccc2[nH]c3CCCCc3c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D23 mock treatment 0.1583 0.00609 0.22 0.1576 0.0027 0.14 0.2563 0.9768 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 D24 mock treatment 0.1552 0.00299 0.11 0.148 -0.0069 -0.36 -0.1786 -0.4738 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E01 compound treatment 0.2316 0.0794 2.88 0.1588 0.0039 0.2 2.1821 0.7554 3121547 ChemDiv3_009593 CC1CC(C)CN(C1)C(=O)C(Cc2ccccc2)NS(=O)(=O)c3cccc4nsnc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E02 compound treatment 0.1812 0.029 1.05 0.1896 0.0347 1.82 2.0287 0.9663 3029759 ChemDiv3_009594 C1Oc2cc3nc(sc3cc2O1)N4CCc5ccccc5C4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E03 compound treatment 0.2468 0.0946 3.43 0.1729 0.018 0.94 3.0942 0.8691 3121548 ChemDiv3_009595 Cc1cc(N)nn1C(=O)Cn2c(=O)n(CC=C)c(=O)c3ccc(cc23)C(=O)NCc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E04 compound treatment 0.1885 0.0363 1.32 0.1962 0.0413 2.16 2.4603 0.9718 3029762 ChemDiv3_009596 CCCCN(CC)C(=O)c1cc2c(nn(C)c2s1)c3ccc(Cl)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E05 compound treatment 0.2658 0.114 4.12 0.1793 0.0244 1.28 3.8188 0.8847 3121549 ChemDiv3_009597 CC1CC(CC(C)(C)C1)NC(=O)CCn2c(=O)oc3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E06 compound treatment 0.1607 0.00849 0.31 0.1541 -7.97E-4 -0.04 0.1884 0.6059 3029765 ChemDiv3_009598 Clc1ccc2nc3CCCCc3c(SCC(=O)NCc4ccccn4)c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E07 compound treatment 0.2153 0.0631 2.29 0.1418 -0.0131 -0.69 1.1345 0.4746 3029822 ChemDiv3_009599 O=C(CCn1c(=O)sc2ccccc12)NCCCc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E08 compound treatment 0.2229 0.0707 2.57 0.2467 0.0918 4.81 5.2127 0.9568 3121550 ChemDiv3_009600 Fc1ccc(cc1)n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc4c(F)cccc4Cl 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E09 compound treatment 0.4816 0.329 11.96 0.31 0.155 8.12 14.1959 0.9822 3029825 ChemDiv3_009601 CC(C1Sc2ccccc2N(Cc3cc(C)ccc3C)C1=O)C(=O)NCc4ccc5OCOc5c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E10 compound treatment 0.2135 0.0613 2.22 0.2003 0.0454 2.38 3.2538 0.9995 3121551 ChemDiv3_009602 CC1CN(CCN1c2cccc(C)c2)c3nc4ccccc4c(=O)n3Cc5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E11 compound treatment 0.3053 0.153 5.56 0.1788 0.0239 1.25 4.8141 0.8452 3121552 ChemDiv3_009603 CCc1ccc(NC(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E12 compound treatment 0.1625 0.0103 0.37 0.1598 0.0049 0.26 0.4456 0.9833 3029830 ChemDiv3_009604 CN(c1cccc(C)c1)S(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E13 compound treatment 0.3223 0.17 6.17 0.2384 0.0835 4.37 7.4567 0.9857 3121553 ChemDiv3_009605 Cn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCC4(CCCC4)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E14 compound treatment 0.153 7.88E-4 0.03 0.1764 0.0215 1.13 0.8162 0.7248 3029832 ChemDiv3_009606 CCN(Cc1ccccc1)S(=O)(=O)c2ccc3n(C)c(=O)oc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E15 compound treatment 0.2582 0.106 3.85 0.1808 0.0259 1.36 3.6793 0.902 3121554 ChemDiv3_009607 CN(C1CCCCC1)C(=O)CSc2c3CCCCc3nc4ccccc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E16 compound treatment 0.1266 -0.0256 -0.93 0.1373 -0.0176 -0.92 -1.3088 -1.0 3029836 ChemDiv3_009608 CN(C)S(=O)(=O)c1ccc2n(C)cc(C(=O)NCc3ccccc3)c(=O)c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E17 compound treatment 3.1211 2.97 107.77 2.431 2.28 119.16 160.4573 0.9987 3121555 ChemDiv3_009609 CCc1ccc(cc1)C2CC(=O)N3CN(CSC3=C2C#N)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E18 compound treatment 0.1647 0.0125 0.45 0.1735 0.0186 0.97 1.0092 0.9394 3121556 ChemDiv3_009610 CC(C)CCNC(=O)c1cn(C)c2ccc(cc2c1=O)S(=O)(=O)N3CCC(C)CC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E19 compound treatment 3.1655 3.01 109.38 2.3348 2.18 114.12 158.0359 0.9998 3029840 ChemDiv3_009611 CC(C)c1ccc2nc(Nc3nc4ccc(NC(=O)C)cc4s3)sc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E20 compound treatment 0.1587 0.00649 0.24 0.1457 -0.0092 -0.48 -0.1739 -0.3245 3121557 ChemDiv3_009612 CCn1cc(C(=O)NCC(OC)OC)c(=O)c2cc(ccc12)S(=O)(=O)N3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E21 compound treatment 0.5635 0.411 14.93 0.3592 0.204 10.7 18.1192 0.9866 3029900 ChemDiv3_009613 C1Oc2cc3nc(Nc4nccs4)sc3cc2O1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E22 compound treatment 0.1466 -0.00561 -0.2 0.157 0.0021 0.11 -0.0662 -0.2858 3121558 ChemDiv3_009614 O=C(N1CCN(CC1)c2ccccc2)c3ccc(CS(=O)c4ccccc4)o3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E23 mock treatment 0.2304 0.0782 2.84 0.1705 0.0156 0.82 2.5844 0.8751 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 E24 mock treatment 0.1586 0.00639 0.23 0.1584 0.0035 0.18 0.2936 0.9933 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F01 compound treatment 0.3243 0.172 6.25 0.349 0.194 10.16 11.6022 0.9727 3121559 ChemDiv3_009615 CC(CCc1ccccc1)NC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F02 compound treatment 0.1516 -6.12E-4 -0.02 0.1649 0.01 0.52 0.3546 0.6765 3029905 ChemDiv3_009616 COC(CNC(=O)c1cc(C)nn1c2ccccc2)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F03 compound treatment 0.1357 -0.0165 -0.6 0.1432 -0.0117 -0.61 -0.8568 -0.9999 3121560 ChemDiv3_009617 CC(NC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F04 compound treatment 0.1505 -0.00171 -0.06 0.152 -0.0029 -0.15 -0.1512 -0.9224 3029908 ChemDiv3_009618 CC(C)NC(=O)C1=C(C)C(=O)OC21CCCCC2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F05 compound treatment 0.1531 8.88E-4 0.03 0.1571 0.0022 0.12 0.1044 0.8713 3121561 ChemDiv3_009619 COc1ccc(cc1OC)c2nc(CN3CCC(CC3)C(=O)NC(C)C)c(C)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F06 compound treatment 0.1566 0.00439 0.16 0.1494 -0.0055 -0.29 -0.0908 -0.2762 3029911 ChemDiv3_009620 CC1=C(C(=O)N(CC2CCCO2)CC3CCC=CC3)C4(CCCCC4)OC1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F07 compound treatment 0.1433 -0.00891 -0.32 0.146 -0.0089 -0.47 -0.5581 -0.9841 3121562 ChemDiv3_009621 COc1ccc(CCNC(=O)C2CCN(Cc3nc(oc3C)c4ccccc4F)CC2)cc1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F08 compound treatment 0.2162 0.064 2.32 0.222 0.0671 3.51 4.1264 0.9798 3121563 ChemDiv3_009622 Cc1nn2c(cc(C)nc2c1c3ccc(Cl)cc3)N4CCC(CC4)C(=O)Nc5cccnc5Cl 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F09 compound treatment 0.5338 0.382 13.85 0.4685 0.314 16.42 21.4029 0.9964 3029916 ChemDiv3_009623 CCc1ccc(cc1)c2nc(CSCC(=O)N3CCc4ccccc34)c(C)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F10 compound treatment 0.1588 0.00659 0.24 0.1629 0.008 0.42 0.4654 0.9646 3121564 ChemDiv3_009624 CN(C1CCCCC1)C(=O)c2sc3nc(cn3c2C)c4ccc(F)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F11 compound treatment 0.1372 -0.015 -0.54 0.1491 -0.0058 -0.3 -0.5999 -0.9618 3029919 ChemDiv3_009625 CC1CCCCC1N(C)C2CCN(CCNC(=O)/C=C/c3ccccc3)CC2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F12 compound treatment 0.2367 0.0845 3.07 0.2079 0.053 2.77 4.1306 0.9988 3121565 ChemDiv3_009626 CCOc1ccccc1C(=O)NCc2ccc3[nH]c(C)cc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F13 compound treatment 0.1449 -0.00731 -0.27 0.1515 -0.0034 -0.18 -0.3134 -0.981 3121566 ChemDiv3_009627 Cc1oc(nc1CS(=O)CC(=O)NCc2cccs2)c3cccc(C)c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F14 compound treatment 0.1581 0.00589 0.21 0.1763 0.0214 1.12 0.9434 0.8271 3030556 ChemDiv3_009628 Cc1cc2cc(CNC(=O)C3CCCCC3)ccc2n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F15 compound treatment 0.1519 -3.12E-4 -0.01 0.1585 0.0036 0.19 0.1254 0.6635 3121567 ChemDiv3_009629 CCN1CCN(CC1)C(=O)CS(=O)Cc2nc(oc2C)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F16 compound treatment 0.1616 0.00939 0.34 0.1826 0.0277 1.45 1.2665 0.8501 3121568 ChemDiv3_009630 Cc1cc2cc(CNC(=O)Cc3cccc4ccccc34)ccc2n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F17 compound treatment 0.1698 0.0176 0.64 0.156 0.0011 0.06 0.4923 0.768 3030560 ChemDiv3_009631 Fc1ccc(CN2C(=O)c3ccccc3S(=O)c4ccc(cc24)C(=O)NCCc5ccccc5)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F18 compound treatment 0.6821 0.53 19.23 0.9183 0.763 39.96 41.8597 0.9438 3121569 ChemDiv3_009632 COc1cc(/C=C\C(=O)NCc2ccc3[nH]c4CCCCc4c3c2)cc(OC)c1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F19 compound treatment 0.1534 0.00119 0.04 0.1554 5.03E-4 0.03 0.0491 0.9721 3030600 ChemDiv3_009633 CCN1C(=O)c2ccccc2S(=O)(=O)c3ccc(cc13)C(=O)N4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F20 compound treatment 0.8741 0.722 26.2 1.142 0.987 51.68 55.0686 0.9505 3121570 ChemDiv3_009634 O=S(=O)(NCc1ccc2[nH]c3CCCCc3c2c1)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F21 compound treatment 0.1348 -0.0174 -0.63 0.1494 -0.0055 -0.29 -0.6504 -0.9365 3121571 ChemDiv3_009635 O=C(N1CCCCC1)c2ccc3c(c2)N(Cc4ccccc4)C(=O)c5ccccc5S3(=O)=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F22 compound treatment 1.3525 1.2 43.57 1.4065 1.25 65.52 77.1387 0.9803 3030607 ChemDiv3_009636 S=C(NCc1ccc2[nH]c3CCCCc3c2c1)Nc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F23 mock treatment 0.1496 -0.00261 -0.09 0.1571 0.0022 0.12 0.0145 0.0973 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 F24 mock treatment 0.1529 6.88E-4 0.02 0.1662 0.0113 0.59 0.4361 0.7363 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G01 compound treatment 0.1992 0.047 1.71 0.1426 -0.0123 -0.64 0.7508 0.4119 3121572 ChemDiv3_009637 O=C(NCc1cccs1)C(NS(=O)(=O)c2cccc3nsnc23)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G02 compound treatment 0.1407 -0.0115 -0.42 0.1492 -0.0057 -0.3 -0.5063 -0.9863 3030611 ChemDiv3_009638 C1COc2cc3sc(nc3cc2O1)N4CCOCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G03 compound treatment 0.4758 0.324 11.75 0.2556 0.101 5.27 12.0333 0.9347 3121747 ChemDiv3_009639 C=CCn1c(=O)n(Cc2ccccc2C#N)c3cc(ccc3c1=O)C(=O)NCc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G04 compound treatment 0.2082 0.056 2.03 0.2279 0.073 3.82 4.1394 0.9563 3030665 ChemDiv3_009640 CN(C(=O)c1cc2c(nn(C)c2s1)c3ccc(Cl)cc3)c4cc(Cl)ccc4C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G05 compound treatment 0.2642 0.112 4.06 0.1602 0.0053 0.28 3.0707 0.7536 1628704 ChemDiv3_009641 O=C(CCn1c(=O)oc2ccccc12)NCCC3=CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G06 compound treatment 0.1488 -0.00341 -0.12 0.144 -0.0109 -0.57 -0.4909 -0.841 3121748 ChemDiv3_009642 CCN(CC)C(=O)CSc1c2CCCCc2nc3ccc(Cl)cc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G07 compound treatment 0.2303 0.0781 2.83 0.1271 -0.0278 -1.46 0.9753 0.3061 3030670 ChemDiv3_009643 CCN(C(=O)CCn1c(=O)sc2ccccc12)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G08 compound treatment 0.1503 -0.00191 -0.07 0.1821 0.0272 1.42 0.9579 0.6718 3121749 ChemDiv3_009644 Clc1ccc(cc1)n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G09 compound treatment 1.0327 0.88 31.96 2.0991 1.94 101.78 94.5686 0.8865 3121750 ChemDiv3_009645 CCC(Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N)C(=O)Nc3cccc(OC)c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G10 compound treatment 0.1821 0.0299 1.08 0.1486 -0.0063 -0.33 0.534 0.471 3030674 ChemDiv3_009646 CCOC(=O)c1cn(CC(=O)Nc2ccccc2)nn1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G11 compound treatment 0.2744 0.122 4.44 0.2084 0.0535 2.8 5.1167 0.9754 3121751 ChemDiv3_009647 Cn1c(cc2c(=O)[nH]c3ccccc3c12)C(=O)NCCCN4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G12 compound treatment 0.1577 0.00549 0.2 0.1509 -0.004 -0.21 -0.0071 -0.0245 3030677 ChemDiv3_009648 CCc1ccc(NC(=O)CN(c2ccc3OCOc3c2)S(=O)(=O)c4c(C)noc4C)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G13 compound treatment 0.2118 0.0596 2.16 0.1418 -0.0131 -0.69 1.0446 0.4604 3121752 ChemDiv3_009649 CN(CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2s1)Cc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G14 compound treatment 0.1432 -0.00901 -0.33 0.1676 0.0127 0.67 0.2389 0.3224 1173384 ChemDiv3_009650 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G15 compound treatment 0.2114 0.0592 2.15 0.1441 -0.0108 -0.57 1.1195 0.5039 3121753 ChemDiv3_009651 CC1CCN(CC1)C(=O)CSc2c3CCCCc3nc4ccccc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G16 compound treatment 0.1326 -0.0196 -0.71 0.1434 -0.0115 -0.6 -0.929 -0.9965 3121754 ChemDiv3_009652 CCCN(CCC)C(=O)c1cn(C)c2ccc(cc2c1=O)S(=O)(=O)N(CC)CC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G17 compound treatment 3.1999 3.05 110.63 2.2832 2.13 111.42 157.0087 1.0 3030731 ChemDiv3_009653 CN1CSC2=C(C#N)C(CC(=O)N2C1)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G18 compound treatment 0.156 0.00379 0.14 0.1557 8.03E-4 0.04 0.127 0.883 3121755 ChemDiv3_009654 CCn1cc(C(=O)N2CCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G19 compound treatment 0.3666 0.214 7.78 0.3227 0.168 8.78 11.7143 0.9982 3030735 ChemDiv3_009655 CC(C)c1ccc2nc(Nc3nc4ccc(cc4s3)S(=O)(=O)C)sc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G20 compound treatment 0.1446 -0.00761 -0.28 0.1437 -0.0112 -0.59 -0.6098 -0.9411 3121756 ChemDiv3_009656 CCn1cc(C(=O)NC2CCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G21 compound treatment 0.3012 0.149 5.41 0.1551 2.03E-4 0.01 3.8316 0.7085 3030738 ChemDiv3_009657 COc1cccc2sc(nc12)N3CCc4ccccc4C3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G22 compound treatment 0.1473 -0.00491 -0.18 0.1458 -0.0091 -0.48 -0.4628 -0.9102 3121757 ChemDiv3_009658 O=C(NCc1ccccc1)c2ccc(CS(=O)c3ccccc3)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G23 mock treatment 0.203 0.0508 1.84 0.1286 -0.0263 -1.38 0.3301 0.1435 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 G24 mock treatment 0.1217 -0.0305 -1.11 0.1248 -0.0301 -1.58 -1.8972 -0.9851 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H01 compound treatment 0.137 -0.0152 -0.55 0.1424 -0.0125 -0.65 -0.853 -0.9964 3121758 ChemDiv3_009659 Brc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)NCCN3CCCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H02 compound treatment 0.4576 0.305 11.09 0.4433 0.288 15.1 18.5143 0.9885 3029701 ChemDiv3_009660 CC(C)c1ccc(NC(=O)c2cc(C)nn2c3ccccc3)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H03 compound treatment 0.1348 -0.0174 -0.63 0.1363 -0.0186 -0.97 -1.1353 -0.9781 3121759 ChemDiv3_009661 COc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H04 compound treatment 0.1421 -0.0101 -0.37 0.147 -0.0079 -0.41 -0.5519 -0.9982 3029705 ChemDiv3_009662 CCCNC(=O)C1=C(C)C(=O)OC21CCCCC2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H05 compound treatment 0.1406 -0.0116 -0.42 0.1418 -0.0131 -0.69 -0.7828 -0.9727 3121760 ChemDiv3_009663 Cc1oc(nc1CN2CCC(CC2)C(=O)NC3CCCC3)c4ccc(Cl)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H06 compound treatment 0.1489 -0.00331 -0.12 0.1551 2.03E-4 0.01 -0.0775 -0.6419 3029709 ChemDiv3_009664 COC(CNc1cc(C)nc2c(c(C)nn12)c3ccccc3OC)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H07 compound treatment 0.1318 -0.0204 -0.74 0.1218 -0.0331 -1.73 -1.7491 -0.9282 3121761 ChemDiv3_009665 Cc1oc(nc1CN2CCCC(C2)C(=O)NCCc3ccc(C)cc3)c4ccc(Cl)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H08 compound treatment 0.11 -0.0422 -1.53 0.1147 -0.0402 -2.1 -2.5714 -0.9879 3029714 ChemDiv3_009666 Cc1nn2c(cc(C)nc2c1c3ccc(Cl)cc3)N4CCC(CC4)C(=O)N5CCOCC5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H09 compound treatment 0.6344 0.482 17.5 0.5803 0.425 22.27 28.1236 0.9929 3029766 ChemDiv3_009667 CCc1ccc(cc1)c2nc(CSCC(=O)N3CCc4ccccc4C3)c(C)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H10 compound treatment 0.1638 0.0116 0.42 0.1655 0.0106 0.56 0.6899 0.9906 3121762 ChemDiv3_009668 CC1CCN(CC1)C(=O)c2sc3nc(cn3c2C)c4ccc(F)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H11 compound treatment 0.1312 -0.021 -0.76 0.1335 -0.0214 -1.12 -1.3314 -0.9825 3121763 ChemDiv3_009669 CC1CCCCC1N(C)C2CCN(CCCNC(=O)/C=C/c3cccc(c3)C(F)(F)F)CC2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H12 compound treatment 0.3578 0.206 7.46 0.3335 0.179 9.35 11.8882 0.9938 3029773 ChemDiv3_009670 CCOc1cc(cc(OCC)c1OCC)C(=O)NCc2ccc3[nH]c(C)cc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H13 compound treatment 0.2827 0.13 4.74 0.3002 0.145 7.61 8.728 0.974 3121764 ChemDiv3_009671 Cc1oc(nc1CS(=O)CC(=O)NCCC2=CCCCC2)c3ccc(C)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H14 compound treatment 0.1605 0.00829 0.3 0.1631 0.0082 0.43 0.5164 0.9848 3029778 ChemDiv3_009672 Cc1cc2cc(CNC(=O)CCC3CCCCC3)ccc2n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H15 compound treatment 0.2905 0.138 5.02 0.2953 0.14 7.35 8.7468 0.9827 3121765 ChemDiv3_009673 CCOC(=O)N1CCC(CC1)NC(=O)CS(=O)(=O)Cc2nc(oc2C)c3ccc(C)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H16 compound treatment 0.3024 0.15 5.45 0.4479 0.293 15.34 14.7011 0.9031 3029780 ChemDiv3_009674 O=C(CCC1CCCC1)NCc2ccc3[nH]c4CCCCc4c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H17 compound treatment 0.2019 0.0497 1.8 0.1889 0.034 1.78 2.5341 1.0 3121766 ChemDiv3_009675 Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)c4ccc(cc24)C(=O)N5CCCCCC5)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H18 compound treatment 0.534 0.382 13.86 1.0187 0.864 45.22 41.775 0.8833 3029842 ChemDiv3_009676 Clc1ccc(OCC(=O)NCc2ccc3[nH]c4CCCCc4c3c2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H19 compound treatment 0.145 -0.00721 -0.26 0.1551 2.03E-4 0.01 -0.1776 -0.6778 3029843 ChemDiv3_009677 CCN1C(=O)c2ccccc2S(=O)(=O)c3ccc(cc13)C(=O)NC4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H20 compound treatment 0.1512 -0.00101 -0.04 0.1937 0.0388 2.03 1.4104 0.6942 3121767 ChemDiv3_009678 Cc1cc2cc(CNC(=S)NCc3ccccc3)ccc2[nH]1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H21 compound treatment 0.1456 -0.00661 -0.24 0.1777 0.0228 1.19 0.6744 0.5539 3121768 ChemDiv3_009679 Fc1ccc(CN2C(=O)CS(=O)c3ccc(cc23)C(=O)Nc4ccccc4Br)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H22 compound treatment 0.1817 0.0295 1.07 0.1858 0.0309 1.62 1.9008 0.9799 3029851 ChemDiv3_009680 Cc1cc2cc(CNC(=O)Nc3cccc(Cl)c3)ccc2n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H23 mock treatment 0.1255 -0.0267 -0.97 0.1207 -0.0342 -1.79 -1.9515 -0.9585 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 H24 mock treatment 0.1224 -0.0298 -1.08 0.1204 -0.0345 -1.81 -2.0422 -0.97 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I01 compound treatment 0.2122 0.06 2.18 0.1486 -0.0063 -0.33 1.3066 0.5933 3121769 ChemDiv3_009681 O=C(NCc1ccccc1)C(Cc2ccccc2)NS(=O)(=O)c3cccc4nsnc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I02 compound treatment 0.1944 0.0422 1.53 0.2122 0.0573 3.0 3.2041 0.9513 3029855 ChemDiv3_009682 COc1ccc(cc1Cl)n2nc(C(=O)Nc3cc(C)on3)c4c5ccccc5n(C)c4c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I03 compound treatment 0.256 0.104 3.77 0.1786 0.0237 1.24 3.5413 0.8928 3121770 ChemDiv3_009683 Cc1ccccc1Cn2c(=O)n(Cc3ccco3)c(=O)c4ccc(cc24)C(=O)NC5CCCC5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I04 compound treatment 0.3064 0.154 5.6 0.2043 0.0494 2.59 5.7863 0.9385 3121771 ChemDiv3_009684 CCN(C(=O)c1cc2c(nn(C)c2s1)c3ccc(Cl)cc3)c4cccc(Cl)c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I05 compound treatment 0.315 0.163 5.91 0.1735 0.0186 0.97 4.8669 0.8127 3029925 ChemDiv3_009685 COc1ccc(CCNC(=O)CCn2c(=O)oc3ccccc23)cc1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I06 compound treatment 0.4442 0.292 10.6 0.4633 0.308 16.15 18.9107 0.9792 3121772 ChemDiv3_009686 Cc1cccc(CCNC(=O)CSc2c3CCCCc3nc4ccc(Cl)cc24)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I07 compound treatment 0.3402 0.188 6.82 0.2112 0.0563 2.95 6.9093 0.9295 3029930 ChemDiv3_009687 CCc1ccccc1NC(=O)CCn2c(=O)sc3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I08 compound treatment 0.1807 0.0285 1.03 0.1619 0.007 0.37 0.9904 0.9028 3121957 ChemDiv3_009688 O=C(N(CN1CCCC1=O)c2ccccc2)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I09 compound treatment 0.3145 0.162 5.89 0.2072 0.0523 2.74 6.1016 0.9393 3029932 ChemDiv3_009689 COC(=O)c1sc2nc(SCC(=O)N(C)c3ccccc3)n(N)c(=O)c2c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I10 compound treatment 0.232 0.0798 2.9 0.2144 0.0595 3.12 4.2506 0.9993 3121958 ChemDiv3_009690 CC1Cc2ccccc2N1C(=O)C3CCN(CC3)S(=O)(=O)c4c(C)noc4/C=C/c5ccco5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I11 compound treatment 0.2272 0.075 2.72 0.1465 -0.0084 -0.44 1.6139 0.5853 3121959 ChemDiv3_009691 COc1ccc(Br)cc1CNC(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I12 compound treatment 0.1647 0.0125 0.45 0.1622 0.0073 0.38 0.5909 0.9964 3029937 ChemDiv3_009692 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N(CC=C)C3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I13 compound treatment 0.3303 0.178 6.46 0.1818 0.0269 1.41 5.5669 0.8414 3121960 ChemDiv3_009693 Cc1cccc(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I14 compound treatment 0.9914 0.839 30.46 1.8338 1.68 87.89 83.6879 0.8997 3029940 ChemDiv3_009694 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I15 compound treatment 0.2972 0.145 5.26 0.1631 0.0082 0.43 4.0251 0.7623 3031103 ChemDiv3_009695 O=C(CSc1c2CCCCc2nc3ccccc13)N4CCCc5ccccc45 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I16 compound treatment 0.1811 0.0289 1.05 0.1745 0.0196 1.03 1.4671 0.9999 3031104 ChemDiv3_009696 Cn1cc(C(=O)N2CCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I17 compound treatment 3.118 2.97 107.65 2.3526 2.2 115.05 157.4756 0.9994 3031105 ChemDiv3_009697 O=C1CC(C(=C2SCN(Cc3ccccc3)CN12)C#N)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I18 compound treatment 0.1766 0.0244 0.89 0.1888 0.0339 1.77 1.881 0.9484 3031106 ChemDiv3_009698 CCn1cc(C(=O)N2CCN(C)CC2)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I19 compound treatment 0.4447 0.292 10.62 0.35 0.195 10.21 14.7295 0.9998 3031107 ChemDiv3_009699 CCOC(=O)c1sc(Nc2nc3ccc(OC)cc3s2)cc1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I20 compound treatment 0.2551 0.103 3.73 0.2458 0.0909 4.76 6.0058 0.9928 3031108 ChemDiv3_009700 CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(ccc12)S(=O)(=O)N3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I21 compound treatment 0.2228 0.0706 2.56 0.1569 0.002 0.1 1.8859 0.7354 3031109 ChemDiv3_009701 COc1cccc2sc(nc12)N(C)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I22 compound treatment 0.162 0.00979 0.36 0.1834 0.0285 1.49 1.3063 0.8517 3121961 ChemDiv3_009702 COC(CNC(=O)c1ccc(CS(=O)c2ccccc2)o1)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I23 mock treatment 0.2488 0.0966 3.51 0.1485 -0.0064 -0.33 2.2423 0.6367 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 I24 mock treatment 0.1574 0.00519 0.19 0.1515 -0.0034 -0.18 0.0074 0.0287 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J01 compound treatment 0.1731 0.0209 0.76 0.1646 0.0097 0.51 0.8953 0.981 3121962 ChemDiv3_009703 COc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)N3CCOCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J02 compound treatment 0.1357 -0.0165 -0.6 0.1352 -0.0197 -1.03 -1.1529 -0.9667 3031110 ChemDiv3_009704 Cc1cc(C(=O)NCCCN2CCN(CC2)c3ccccc3F)n(n1)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J03 compound treatment 0.145 -0.00721 -0.26 0.1502 -0.0047 -0.25 -0.359 -0.9995 3121963 ChemDiv3_009705 COc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)NC(C)c3ccc4OCCOc4c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J04 compound treatment 0.1657 0.0135 0.49 0.1681 0.0132 0.69 0.835 0.9857 3031111 ChemDiv3_009706 CCc1cccc(NC(=O)C2=C(C)C(=O)OC32CCCCC3)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J05 compound treatment 0.1622 0.00999 0.36 0.1547 -1.97E-4 -0.01 0.2491 0.6868 3121964 ChemDiv3_009707 COC(CNC(=O)C1CCN(Cc2nc(oc2C)c3ccc(Cl)cc3)CC1)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J06 compound treatment 0.1496 -0.00261 -0.09 0.155 1.03E-4 0.01 -0.0632 -0.6656 3121965 ChemDiv3_009708 COc1ccccc1c2c(C)nn3c(NCCCN4CCCC4=O)cc(C)nc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J07 compound treatment 0.1442 -0.00801 -0.29 0.1555 6.03E-4 0.03 -0.1833 -0.6266 3121966 ChemDiv3_009709 Cc1oc(nc1CN2CCCC(C2)C(=O)NC3CCCc4ccccc34)c5cccc(Cl)c5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J08 compound treatment 0.1731 0.0209 0.76 0.1777 0.0228 1.19 1.3803 0.976 3031112 ChemDiv3_009710 O=C(NC1CCCCC1)C2N(CCCN3CCCC3=O)C(=O)Cn4cccc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J09 compound treatment 0.7729 0.621 22.53 0.7109 0.556 29.11 36.5129 0.992 3121967 ChemDiv3_009711 CCc1ccc(cc1)c2nc(CSCC(=O)NCc3ccccc3)c(C)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J10 compound treatment 0.1979 0.0457 1.66 0.2124 0.0575 3.01 3.3013 0.9605 3031113 ChemDiv3_009712 CCOC(=O)C1CCCN(C1)C(=O)c2sc3nc(cn3c2C)c4ccc(OC)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J11 compound treatment 0.134 -0.0182 -0.66 0.1362 -0.0187 -0.98 -1.1595 -0.9817 3121968 ChemDiv3_009713 CC1CCCCC1N(C)C2CCN(CCCNC(=O)/C=C/c3ccccc3Cl)CC2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J12 compound treatment 0.23 0.0778 2.82 0.2661 0.111 5.82 6.113 0.9448 3031114 ChemDiv3_009714 Cc1cc2cc(CNC(=O)c3ccccc3C(F)(F)F)ccc2[nH]1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J13 compound treatment 0.1794 0.0272 0.99 0.1462 -0.0087 -0.46 0.3759 0.3459 3121969 ChemDiv3_009715 CC1CCCCN1CCNC(=O)CS(=O)Cc2nc(oc2C)c3ccc(C)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J14 compound treatment 0.2141 0.0619 2.25 0.2236 0.0687 3.6 4.1317 0.9743 3121970 ChemDiv3_009716 Cc1cc2cc(CNC(=O)C3(CC4CC5CC(C4)C3)C5)ccc2n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J15 compound treatment 0.1469 -0.00531 -0.19 0.157 0.0021 0.11 -0.0585 -0.2634 3031115 ChemDiv3_009717 Cc1oc(nc1CS(=O)(=O)CC(=O)NCC2CCCO2)c3ccc(C)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J16 compound treatment 0.3844 0.232 8.43 0.6094 0.455 23.79 22.7841 0.9026 3121971 ChemDiv3_009718 Cc1ccc(cc1C)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J17 compound treatment 0.1748 0.0226 0.82 0.1801 0.0252 1.32 1.5127 0.9738 3121972 ChemDiv3_009719 COC(CNC(=O)c1ccc2S(=O)c3ccccc3C(=O)N(Cc4cc(C)ccc4C)c2c1)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J18 compound treatment 0.5929 0.441 16.0 1.1051 0.95 49.74 46.4851 0.8896 3031116 ChemDiv3_009720 COc1ccc(CC(=O)NCc2ccc3[nH]c4CCCCc4c3c2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J19 compound treatment 0.1528 5.88E-4 0.02 0.1636 0.0087 0.46 0.3373 0.7394 3121973 ChemDiv3_009721 CCN1C(=O)c2ccccc2S(=O)(=O)c3ccc(cc13)C(=O)NCCN4CCCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J20 compound treatment 0.2071 0.0549 1.99 0.2391 0.0842 4.41 4.5258 0.9356 3031117 ChemDiv3_009722 Cc1cc2cc(CNC(=S)Nc3cccc(C)c3C)ccc2[nH]1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J21 compound treatment 0.3929 0.241 8.74 0.3979 0.243 12.72 15.173 0.9832 3121974 ChemDiv3_009723 CCOc1ccc(OCC)c(NC(=O)c2ccc3S(=O)CC(=O)N(Cc4ccccc4)c3c2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J22 compound treatment 1.1773 1.03 37.21 1.3618 1.21 63.18 70.9872 0.9681 3031118 ChemDiv3_009724 O=C(NCc1ccc2[nH]c3CCCCc3c2c1)Nc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J23 mock treatment 0.1593 0.00709 0.26 0.1599 0.005 0.26 0.3671 1.0 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 J24 mock treatment 0.1398 -0.0124 -0.45 0.1394 -0.0155 -0.81 -0.8922 -0.9615 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K01 compound treatment 0.2409 0.0887 3.22 0.1716 0.0167 0.87 2.8947 0.8677 3121975 ChemDiv3_009725 CC1=CC2=NC(=O)/C(=C\c3ccco3)/C(=N)N2O1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K02 compound treatment 0.1647 0.0125 0.45 0.1876 0.0327 1.71 1.5311 0.8645 3121976 ChemDiv3_009726 COc1ccc(cc1Cl)n2nc(C(=O)NCc3ccc(C)cc3)c4c5ccccc5n(C)c4c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K03 compound treatment 0.4903 0.338 12.27 0.2958 0.141 7.38 13.8935 0.9703 3031119 ChemDiv3_009727 Cc1ccccc1Cn2c(=O)n(Cc3ccco3)c(=O)c4ccc(cc24)C(=O)NCCc5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K04 compound treatment 0.1762 0.024 0.87 0.1878 0.0329 1.72 1.8337 0.9501 3121977 ChemDiv3_009728 COc1ccccc1NC(=O)CSc2c3CCCc3nc4ccccc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K05 compound treatment 0.245 0.0928 3.37 0.1722 0.0173 0.91 3.0221 0.8665 3031120 ChemDiv3_009729 CN(C(=O)CCn1c(=O)oc2ccccc12)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K06 compound treatment 0.1381 -0.0141 -0.51 0.1363 -0.0186 -0.97 -1.0506 -0.955 3121978 ChemDiv3_009730 Clc1cccc(c1)N2CCN(CC2)c3c4CCCc4nc5ccc(Cl)cc35 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K07 compound treatment 0.2582 0.106 3.85 0.1951 0.0402 2.1 4.2086 0.9597 3121979 ChemDiv3_009731 N=c1oc2c3CCCN4CCCc(cc2cc1C(=O)Nc5ccc(C#N)cc5)c43 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K08 compound treatment 0.1638 0.0116 0.42 0.1368 -0.0181 -0.95 -0.3725 -0.3593 3031121 ChemDiv3_009732 COc1ccccc1N(CN2CCCC2=O)C(=O)COc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K09 compound treatment 2.6885 2.54 92.06 1.9629 1.81 94.65 132.026 0.9999 3121980 ChemDiv3_009733 CCOC(=O)c1sc2nc(SCC(=O)Nc3ccc(OCC)cc3)n(N)c(=O)c2c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K10 compound treatment 0.1548 0.00259 0.09 0.1725 0.0176 0.92 0.7181 0.7752 3031122 ChemDiv3_009734 Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N3CCC(CC3)C(=O)N4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K11 compound treatment 0.2672 0.115 4.17 0.173 0.0181 0.95 3.6215 0.8461 3121981 ChemDiv3_009735 Cn1c(=O)c2cc(sc2c3ccccc13)C(=O)Nc4cccc(c4)C(F)(F)F 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K12 compound treatment 0.1693 0.0171 0.62 0.1783 0.0234 1.23 1.3049 0.9503 3031123 ChemDiv3_009736 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCc4ccccc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K13 compound treatment 0.2817 0.129 4.7 0.1544 -4.97E-4 -0.03 3.3052 0.7032 3121982 ChemDiv3_009737 CCOC(=O)N1CCC(CC1)NC(=O)c2cc3c(nn(C)c3s2)c4ccccc4F 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K14 compound treatment 0.1785 0.0263 0.95 0.1653 0.0104 0.54 1.0598 0.9646 3031124 ChemDiv3_009738 Cc1cccc(NS(=O)(=O)c2ccc3n(C)c(=O)oc3c2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K15 compound treatment 0.2317 0.0795 2.89 0.1527 -0.0022 -0.11 1.9589 0.6784 3122163 ChemDiv3_009739 O=C(CSc1c2CCCCc2nc3ccccc13)NCc4ccco4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K16 compound treatment 0.1726 0.0204 0.74 0.1584 0.0035 0.18 0.653 0.8564 3122164 ChemDiv3_009740 Cn1cc(C(=O)NCCc2ccccc2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K17 compound treatment 2.9507 2.8 101.58 2.1008 1.95 101.87 143.8606 1.0 3031125 ChemDiv3_009741 COc1ccccc1C2CC(=O)N3CN(CSC3=C2C#N)C4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K18 compound treatment 0.1536 0.00139 0.05 0.1446 -0.0103 -0.54 -0.3455 -0.6382 3122165 ChemDiv3_009742 CCn1cc(C(=O)NCc2ccccc2Cl)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K19 compound treatment 0.203 0.0508 1.84 0.1288 -0.0261 -1.37 0.3375 0.1471 1618758 ChemDiv3_009743 COc1ccc2nc(Nc3ccccc3)sc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K20 compound treatment 0.1391 -0.0131 -0.48 0.1576 0.0027 0.14 -0.2365 -0.4762 3122166 ChemDiv3_009744 CCC(C)NC(=O)c1cn(CC)c2ccc(cc2c1=O)S(=O)(=O)N3CCCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K21 compound treatment 0.2125 0.0603 2.19 0.1592 0.0043 0.23 1.7067 0.7758 3031126 ChemDiv3_009745 Clc1cccc2sc(nc12)N3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K22 compound treatment 0.1605 0.00829 0.3 0.1732 0.0183 0.96 0.8903 0.8865 3122167 ChemDiv3_009746 O=C(NCCCN1CCCC1)c2ccc(CS(=O)c3ccccc3)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K23 mock treatment 0.2225 0.0703 2.55 0.1667 0.0118 0.62 2.241 0.8537 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 K24 mock treatment 0.155 0.00279 0.1 0.1647 0.0098 0.51 0.4345 0.8305 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L01 compound treatment 0.1395 -0.0127 -0.46 0.1473 -0.0076 -0.4 -0.6075 -0.9973 3031127 ChemDiv3_009747 CCOC(=O)N1CCC(CC1)NC(=O)c2ccc(CS(=O)(=O)c3ccc(OC)cc3)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L02 compound treatment 0.1397 -0.0125 -0.45 0.1454 -0.0095 -0.5 -0.6727 -0.999 3122168 ChemDiv3_009748 CCOc1ccc(CCNC(=O)C2=C(C)C(=O)OC32CCC(C)CC3)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L03 compound treatment 0.1424 -0.00981 -0.36 0.1697 0.0148 0.77 0.2961 0.3472 3122169 ChemDiv3_009749 FC(F)(F)c1cccc(c1)S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L04 compound treatment 0.1369 -0.0153 -0.56 0.1416 -0.0133 -0.7 -0.8852 -0.9938 3031128 ChemDiv3_009750 CC1=C(C(=O)Nc2ccc(C)cc2)C3(CCCCC3)OC1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L05 compound treatment 0.1682 0.016 0.58 0.1906 0.0357 1.87 1.732 0.885 3122170 ChemDiv3_009751 CC(CCc1ccccc1)NC(=O)C2CCN(Cc3nc(oc3C)c4ccc(Cl)cc4)CC2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L06 compound treatment 0.1359 -0.0163 -0.59 0.1518 -0.0031 -0.16 -0.5333 -0.8687 3031129 ChemDiv3_009752 CCCN(CCC)CCNc1cc(C)nc2c(c(C)nn12)c3ccccc3OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L07 compound treatment 0.1357 -0.0165 -0.6 0.1562 0.0013 0.07 -0.3756 -0.6226 3122171 ChemDiv3_009753 CCOC(=O)N1CCC(CC1)NC(=O)C2CCCN(Cc3nc(oc3C)c4cccc(C)c4)C2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L08 compound treatment 0.2957 0.143 5.21 0.3208 0.166 8.69 9.8242 0.9701 3031130 ChemDiv3_009754 CCCN(CCC)C(=O)c1sc2nc(cn2c1C)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L09 compound treatment 0.161 0.00879 0.32 0.1694 0.0145 0.76 0.7624 0.9258 3122172 ChemDiv3_009755 CCc1ccc(cc1)c2nc(CSCC(=O)NC3CC3)c(C)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L10 compound treatment 0.1428 -0.00941 -0.34 0.1444 -0.0105 -0.55 -0.6301 -0.9739 3122173 ChemDiv3_009756 COc1ccc(cc1)c2cn3c(C)c(sc3n2)C(=O)N4CCN(CC4)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L11 compound treatment 0.1415 -0.0107 -0.39 0.15 -0.0049 -0.26 -0.4562 -0.9796 3031131 ChemDiv3_009757 CN(C1CCCC1)C2CCN(CC2)C(=O)CNC(=O)/C=C/c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L12 compound treatment 0.1938 0.0416 1.51 0.2341 0.0792 4.15 3.9993 0.9063 3122174 ChemDiv3_009758 Cc1cc2cc(CNC(=O)c3ccc4ccccc4c3)ccc2[nH]1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L13 compound treatment 0.1551 0.00289 0.1 0.1498 -0.0051 -0.27 -0.1145 -0.3995 3122175 ChemDiv3_009759 Cc1oc(nc1CS(=O)CC(=O)N2CCC3(CC2)OCCO3)c4ccccc4C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L14 compound treatment 0.1784 0.0262 0.95 0.1922 0.0373 1.95 2.053 0.9453 3031132 ChemDiv3_009760 Cc1cc2cc(CNC(=O)c3ccc(C)cc3)ccc2n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L15 compound treatment 0.1736 0.0214 0.78 0.1486 -0.0063 -0.33 0.3159 0.3745 3122176 ChemDiv3_009761 COc1cccc(c1)c2nc(CS(=O)(=O)CC(=O)Nc3ccccc3C)c(C)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L16 compound treatment 0.187 0.0348 1.26 0.2252 0.0703 3.68 3.4953 0.8983 3031133 ChemDiv3_009762 COc1ccccc1C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L17 compound treatment 0.1477 -0.00451 -0.16 0.1463 -0.0086 -0.45 -0.434 -0.9063 3122177 ChemDiv3_009763 CCN1C(=O)c2ccccc2S(=O)c3ccc(cc13)C(=O)N(C)C4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L18 compound treatment 0.6354 0.483 17.54 1.2733 1.12 58.55 53.8023 0.8803 3031134 ChemDiv3_009764 Clc1ccc(CC(=O)NCc2ccc3[nH]c4CCCCc4c3c2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L19 compound treatment 0.251 0.0988 3.59 0.2291 0.0742 3.88 5.2824 0.9992 3122178 ChemDiv3_009765 CCCN(CCC)C(=O)c1ccc2c(c1)N(Cc3ccccc3F)C(=O)c4ccccc4S2(=O)=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L20 compound treatment 0.1801 0.0279 1.01 0.2092 0.0543 2.84 2.726 0.9033 3031135 ChemDiv3_009766 COc1ccc(OC)c(NC(=S)NCc2ccc3[nH]c(C)cc3c2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L21 compound treatment 0.1646 0.0124 0.45 0.1774 0.0225 1.18 1.151 0.9128 3122179 ChemDiv3_009767 O=C(N1CCCCC1)c2ccc3S(=O)CC(=O)N(Cc4ccccc4)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L22 compound treatment 0.1256 -0.0266 -0.97 0.1367 -0.0182 -0.95 -1.3566 -1.0 3122180 ChemDiv3_009768 Cn1c(=O)cc(OCC(=O)NCCC2=CCCCC2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L23 mock treatment 0.1538 0.00159 0.06 0.1598 0.0049 0.26 0.2223 0.8449 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 L24 mock treatment 0.1445 -0.00771 -0.28 0.1478 -0.0071 -0.37 -0.4606 -0.9903 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M01 compound treatment 0.21 0.0578 2.1 0.1568 0.0019 0.1 1.5537 0.7399 3031281 ChemDiv3_009769 COc1cccc(CN2CCN(Cc3ccc(F)cc3)C2c4ccc(SC)cc4)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M02 compound treatment 0.1806 0.0284 1.03 0.1804 0.0255 1.34 1.6727 0.9918 3031282 ChemDiv3_009770 CCc1ccc(Nc2c3CCCc3nc4ccccc24)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M03 compound treatment 0.2294 0.0772 2.8 0.1613 0.0064 0.34 2.2182 0.7861 3031284 ChemDiv3_009771 CC(C)CN(CC(C)C)C(=O)CCn1c(=O)oc2ccccc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M04 compound treatment 0.1619 0.00969 0.35 0.1566 0.0017 0.09 0.3117 0.8592 3031285 ChemDiv3_009772 Clc1cccc(NC(=O)CSc2c3CCCc3nc4ccccc24)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M05 compound treatment 0.2276 0.0754 2.74 0.1614 0.0065 0.34 2.1757 0.789 3031287 ChemDiv3_009773 CC1Cc2ccccc2N1C(=O)CCn3c(=O)oc4ccccc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M06 compound treatment 0.2392 0.087 3.16 0.2325 0.0776 4.06 5.1054 0.9922 3031288 ChemDiv3_009774 NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M07 compound treatment 0.4605 0.308 11.19 0.2885 0.134 6.99 12.8584 0.9744 3122181 ChemDiv3_009775 CC(C1Sc2ccccc2N(Cc3cccc(Cl)c3)C1=O)C(=O)NC4CCC(C)CC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M08 compound treatment 0.3 0.148 5.36 0.2666 0.112 5.85 7.9282 0.9991 3031290 ChemDiv3_009776 CC1CC(C)CN(C1)c2nc3ccccc3c(=O)n2c4ccc(Cl)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M09 compound treatment 0.2957 0.143 5.21 0.1793 0.0244 1.28 4.5862 0.8552 3122182 ChemDiv3_009777 Cn1c(=O)c2cc(sc2c3ccc(Cl)cc13)C(=O)NCC4CCCO4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M10 compound treatment 0.1466 -0.00561 -0.2 0.1551 2.03E-4 0.01 -0.1365 -0.6692 3031292 ChemDiv3_009778 CCCNS(=O)(=O)c1ccc2n(C)c(=O)c(=O)n(C)c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M11 compound treatment 0.2104 0.0582 2.11 0.1484 -0.0065 -0.34 1.253 0.5857 3122183 ChemDiv3_009779 Cn1c(=O)c2cc(sc2c3ccccc13)C(=O)N4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M12 compound treatment 0.1514 -8.12E-4 -0.03 0.1566 0.0017 0.09 0.0422 0.4495 3031294 ChemDiv3_009780 COC(CN(C)S(=O)(=O)c1ccc2n(C)c(=O)oc2c1)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M13 compound treatment 0.1917 0.0395 1.43 0.1247 -0.0302 -1.58 -0.1043 -0.0489 3122184 ChemDiv3_009781 Cn1nc(c2ccccc2F)c3cc(sc13)C(=O)NCCCN4CCN(CC4)c5ccc(F)cc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M14 compound treatment 0.1369 -0.0153 -0.56 0.1385 -0.0164 -0.86 -1.0 -0.9779 3122185 ChemDiv3_009782 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCCCN3CCN(CC3)c4cccc(Cl)c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M15 compound treatment 0.4804 0.328 11.91 0.2931 0.138 7.24 13.5395 0.9714 3031297 ChemDiv3_009783 CCc1ccc(NC(=O)CSc2c3CCCCc3nc4ccccc24)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M16 compound treatment 0.14 -0.0122 -0.44 0.1442 -0.0107 -0.56 -0.7094 -0.9933 3122186 ChemDiv3_009784 Cn1cc(C(=O)NCc2cccs2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCOCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M17 compound treatment 1.4676 1.32 47.75 1.3081 1.15 60.37 76.4504 0.9933 3031298 ChemDiv3_009785 COc1cccc2sc(Nc3sc4CCCCc4c3C(=O)N)nc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M18 compound treatment 0.1454 -0.00681 -0.25 0.1409 -0.014 -0.73 -0.693 -0.8961 3122187 ChemDiv3_009786 CCn1cc(C(=O)NC2CCCCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M19 compound treatment 0.2493 0.0971 3.52 0.1622 0.0073 0.38 2.7623 0.7792 3031358 ChemDiv3_009787 COc1ccc2nc(Nc3nnc(o3)c4ccccc4)sc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M20 compound treatment 0.3247 0.172 6.26 0.3946 0.24 12.55 13.3004 0.9484 3031359 ChemDiv3_009788 CCn1cc(C(=O)NCCc2ccccc2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCC(C)CC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M21 compound treatment 0.2576 0.105 3.83 0.14 -0.0149 -0.78 2.1535 0.5516 1644633 ChemDiv3_009789 CCOc1ccc2nc(sc2c1)N3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M22 compound treatment 0.1505 -0.00171 -0.06 0.1548 -9.66E-5 -0.01 -0.0475 -0.7621 3031361 ChemDiv3_009790 Clc1ccc(cc1)S(=O)Cc2ccc(o2)C(=O)N3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M23 mock treatment 0.2462 0.094 3.41 0.1634 0.0085 0.45 2.7272 0.7927 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 M24 mock treatment 0.1564 0.00419 0.15 0.1473 -0.0076 -0.4 -0.1737 -0.408 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N01 compound treatment 0.1515 -7.12E-4 -0.03 0.1414 -0.0135 -0.71 -0.5179 -0.7325 3031362 ChemDiv3_009791 Cc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)N3CCc4ccccc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N02 compound treatment 0.1367 -0.0155 -0.56 0.1408 -0.0141 -0.74 -0.92 -0.9911 3031364 ChemDiv3_009792 CC1CCC2(CC1)OC(=O)C(=C2C(=O)N(C)Cc3ccccc3)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N03 compound treatment 0.1353 -0.0169 -0.61 0.1367 -0.0182 -0.95 -1.1077 -0.9774 3031365 ChemDiv3_009793 FC(F)(F)c1cccc(c1)S(=O)(=O)Cc2ccc(o2)C(=O)NCc3ccc4OCOc4c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N04 compound treatment 0.1449 -0.00731 -0.27 0.1479 -0.007 -0.37 -0.4467 -0.9875 3122188 ChemDiv3_009794 CC1=C(C(=O)NC2CCCCC2)C3(CCCCC3)OC1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N05 compound treatment 0.1391 -0.0131 -0.48 0.1436 -0.0113 -0.59 -0.7547 -0.9942 3122374 ChemDiv3_009795 Cc1oc(nc1CN2CCC(CC2)C(=O)NCc3ccco3)c4ccccc4C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N06 compound treatment 0.1521 -1.12E-4 0.0 0.151 -0.0039 -0.2 -0.1471 -0.7211 3031367 ChemDiv3_009796 COc1ccccc1c2c(C)nn3c(NCCN4CCCCC4C)cc(C)nc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N07 compound treatment 0.1958 0.0436 1.58 0.1927 0.0378 1.98 2.5182 0.9938 3122375 ChemDiv3_009797 COc1ccc(cc1OC)c2nc(CSCC(=O)N(C)Cc3ccccc3)c(C)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N08 compound treatment 0.1864 0.0342 1.24 0.1973 0.0424 2.22 2.4472 0.9623 3122376 ChemDiv3_009798 CCC1CCCCN1C(=O)c2sc3nc(cn3c2C)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N09 compound treatment 0.7745 0.622 22.59 0.7129 0.558 29.21 36.628 0.9919 3031371 ChemDiv3_009799 CCc1ccc(cc1)c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N10 compound treatment 0.1794 0.0272 0.99 0.1728 0.0179 0.94 1.3606 0.9997 3122377 ChemDiv3_009800 COc1ccc(cc1)c2cn3c(C)c(sc3n2)C(=O)N4CCc5ccccc45 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N11 compound treatment 0.1445 -0.00771 -0.28 0.157 0.0021 0.11 -0.1201 -0.3992 3031373 ChemDiv3_009801 COc1ccc(cc1)c2nc(CS(=O)CC(=O)N3CCCC3)c(C)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N12 compound treatment 0.197 0.0448 1.63 0.2224 0.0675 3.53 3.6484 0.9379 3122378 ChemDiv3_009802 Cc1cc2cc(CNC(=O)/C=C\c3ccccc3)ccc2[nH]1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N13 compound treatment 0.1572 0.00499 0.18 0.1579 0.003 0.16 0.2392 0.9975 3031374 ChemDiv3_009803 CC(C)NC(=O)CS(=O)Cc1nc(oc1C)c2ccccc2C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N14 compound treatment 0.1688 0.0166 0.6 0.2065 0.0516 2.7 2.336 0.844 3122379 ChemDiv3_009804 Cc1cc2cc(CNC(=O)/C=C\c3ccc4OCOc4c3)ccc2n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N15 compound treatment 0.1332 -0.019 -0.69 0.1356 -0.0193 -1.01 -1.2023 -0.9827 3122380 ChemDiv3_009805 COc1cccc(c1)c2nc(CS(=O)(=O)CC(=O)NCCc3ccccc3)c(C)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N16 compound treatment 0.5708 0.419 15.19 1.1256 0.971 50.82 46.6767 0.88 3031376 ChemDiv3_009806 COc1cccc(c1)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N17 compound treatment 0.1347 -0.0175 -0.64 0.1501 -0.0048 -0.25 -0.627 -0.9174 3122381 ChemDiv3_009807 CCCCN(C)C(=O)c1ccc2S(=O)c3ccccc3C(=O)N(CC)c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N18 compound treatment 0.4352 0.283 10.27 0.8899 0.735 38.48 34.4713 0.8656 3031378 ChemDiv3_009808 Cc1cccc(CC(=O)NCc2ccc3[nH]c4CCCCc4c3c2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N19 compound treatment 0.1457 -0.00651 -0.24 0.1634 0.0085 0.45 0.1476 0.2929 3122382 ChemDiv3_009809 CC(C)NC(=O)c1ccc2c(c1)N(Cc3ccccc3F)C(=O)c4ccccc4S2(=O)=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N20 compound treatment 0.2121 0.0599 2.17 0.2255 0.0706 3.7 4.1507 0.968 3122383 ChemDiv3_009810 Cc1cc2cc(CNC(=S)NC(C)(C)C)ccc2n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N21 compound treatment 0.1364 -0.0158 -0.57 0.1435 -0.0114 -0.6 -0.8277 -0.9998 3031380 ChemDiv3_009811 COc1ccc(NC(=O)c2cc(C)nn2c3ccccc3)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N22 compound treatment 0.1346 -0.0176 -0.64 0.1466 -0.0083 -0.43 -0.7592 -0.9823 3122384 ChemDiv3_009812 Cn1c(=O)cc(OCC(=O)N2CCCC2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N23 mock treatment 0.1464 -0.00581 -0.21 0.1492 -0.0057 -0.3 -0.36 -0.9856 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 N24 mock treatment 0.1477 -0.00451 -0.16 0.1554 5.03E-4 0.03 -0.0972 -0.5858 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O01 compound treatment 0.2734 0.121 4.4 0.1814 0.0265 1.39 4.0916 0.8871 3122385 ChemDiv3_009813 COc1ccc(OC)c(c1)C2N(Cc3ccccc3C)CCN2Cc4ccccc4F 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O02 compound treatment 1.6443 1.49 54.16 1.8023 1.65 86.24 99.2797 0.9749 3031382 ChemDiv3_009814 O=C/1NN(C(=O)\C1=C\c2ccc(SC3CCCCC3)o2)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O03 compound treatment 0.2764 0.124 4.51 0.1879 0.033 1.73 4.4092 0.9133 3122386 ChemDiv3_009815 O=C(CCn1c(=O)oc2ccccc12)N3CCCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O04 compound treatment 0.1394 -0.0128 -0.47 0.134 -0.0209 -1.09 -1.1024 -0.9274 3031385 ChemDiv3_009816 CN(Cc1ccccc1)C(=O)CSc2c3CCCc3nc4ccccc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O05 compound treatment 0.2472 0.095 3.45 0.1526 -0.0023 -0.12 2.353 0.682 3031415 ChemDiv3_009817 CCc1ccc(NC(=O)CCn2c(=O)oc3ccccc23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O06 compound treatment 0.1525 2.88E-4 0.01 0.1569 0.002 0.1 0.0816 0.7738 3031417 ChemDiv3_009818 CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3cccc(C)c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O07 compound treatment 0.2822 0.13 4.72 0.1688 0.0139 0.73 3.8511 0.8066 3031418 ChemDiv3_009819 CC(C1Sc2ccccc2N(Cc3cccc(Cl)c3)C1=O)C(=O)NCc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O08 compound treatment 0.2397 0.0875 3.18 0.2147 0.0598 3.13 4.4593 1.0 3031420 ChemDiv3_009820 CCCCN(C)c1nc2ccccc2c(=O)n1c3ccc(Cl)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O09 compound treatment 0.2599 0.108 3.91 0.1811 0.0262 1.37 3.734 0.9014 3031422 ChemDiv3_009821 Cn1c(=O)c2cc(sc2c3ccc(Cl)cc13)C(=O)NC4CCCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O10 compound treatment 0.1383 -0.0139 -0.5 0.1513 -0.0036 -0.19 -0.4902 -0.9096 3031424 ChemDiv3_009822 CSc1cccc(NS(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O11 compound treatment 0.2661 0.114 4.13 0.1966 0.0417 2.18 4.4669 0.9555 3122387 ChemDiv3_009823 CCc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O12 compound treatment 0.1686 0.0164 0.59 0.1521 -0.0028 -0.15 0.3171 0.5176 3031425 ChemDiv3_009824 CCCNS(=O)(=O)c1ccc2n(C)c(=O)oc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O13 compound treatment 0.5454 0.393 14.27 0.263 0.108 5.66 14.0936 0.918 3122388 ChemDiv3_009825 O=C(CSc1c2CCCCc2nc3ccccc13)NCCC4=CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O14 compound treatment 0.1678 0.0156 0.57 0.1527 -0.0022 -0.11 0.3188 0.5521 3031427 ChemDiv3_009826 CCN(c1ccc(C)c(C)c1)S(=O)(=O)c2ccc3n(C)c(=O)oc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O15 compound treatment 0.2234 0.0712 2.58 0.1674 0.0125 0.65 2.29 0.8591 3122389 ChemDiv3_009827 COc1cccc(c1)C(=O)Nc2c3CCCCc3nc4ccccc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O16 compound treatment 0.1993 0.0471 1.71 0.1404 -0.0145 -0.76 0.672 0.3593 3031429 ChemDiv3_009828 Cn1cc(C(=O)NC2CCCCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O17 compound treatment 0.3197 0.167 6.08 0.1709 0.016 0.84 4.8913 0.797 3122390 ChemDiv3_009829 COc1cccc2sc(NCc3ccccc3)nc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O18 compound treatment 0.1842 0.032 1.16 0.1611 0.0062 0.32 1.0507 0.8714 3122391 ChemDiv3_009830 CCn1cc(C(=O)NCCc2ccccc2)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O19 compound treatment 0.3995 0.247 8.98 0.2422 0.0873 4.57 9.5788 0.951 3031431 ChemDiv3_009831 Fc1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O20 compound treatment 0.1689 0.0167 0.61 0.131 -0.0239 -1.25 -0.4563 -0.3283 3122392 ChemDiv3_009832 CCn1cc(C(=O)N2CC(C)CC(C)C2)c(=O)c3cc(ccc13)S(=O)(=O)N4CC(C)CC(C)C4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O21 compound treatment 0.2727 0.12 4.37 0.1587 0.0038 0.2 3.2333 0.7385 3031433 ChemDiv3_009833 Brc1ccc2nc(sc2c1)N3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O22 compound treatment 0.1689 0.0167 0.61 0.1657 0.0108 0.57 0.8282 0.9994 3122393 ChemDiv3_009834 Cc1ccccc1S(=O)Cc2ccc(o2)C(=O)N3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O23 mock treatment 0.3176 0.165 6.0 0.1639 0.009 0.47 4.5783 0.7603 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 O24 mock treatment 0.1879 0.0357 1.3 0.1437 -0.0112 -0.59 0.5015 0.3527 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P01 compound treatment 0.1942 0.042 1.52 0.1635 0.0086 0.45 1.3962 0.8785 3031434 ChemDiv3_009835 COC(CN(C)C(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P02 compound treatment 0.1677 0.0155 0.56 0.1664 0.0115 0.6 0.8234 0.9994 3122394 ChemDiv3_009836 CC1CCC2(CC1)OC(=O)C(=C2C(=O)N(C)C3CCCCC3)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P03 compound treatment 0.166 0.0138 0.5 0.1683 0.0134 0.7 0.8501 0.9863 3031435 ChemDiv3_009837 CC(C)CCNC(=O)c1ccc(CS(=O)(=O)c2cccc(c2)C(F)(F)F)o1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P04 compound treatment 0.146 -0.00621 -0.23 0.1498 -0.0051 -0.27 -0.3481 -0.9965 3122395 ChemDiv3_009838 CC1=C(C(=O)NCCCN2CCN(CC2)c3cc(Cl)ccc3C)C4(CCCCC4)OC1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P05 compound treatment 0.1422 -0.01 -0.36 0.1469 -0.008 -0.42 -0.553 -0.9975 3122396 ChemDiv3_009839 CCc1ccc(cc1)c2nc(CN3CCC(CC3)C(=O)NC4CC4)c(C)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P06 compound treatment 0.1285 -0.0237 -0.86 0.1302 -0.0247 -1.29 -1.5228 -0.9805 3031438 ChemDiv3_009840 COc1ccc(cc1OC)c2c(C)nn3c(NCCC4=CCCCC4)cc(C)nc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P07 compound treatment 0.1447 -0.00751 -0.27 0.1461 -0.0088 -0.46 -0.5184 -0.9687 3122397 ChemDiv3_009841 Cc1oc(nc1CSCC(=O)N2CCCC2)c3ccccc3Cl 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P08 compound treatment 0.1484 -0.00381 -0.14 0.145 -0.0099 -0.52 -0.4642 -0.8656 3031441 ChemDiv3_009842 Cc1c(sc2nc(cn12)c3ccccc3)C(=O)N4CCC5(CC4)OCCO5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P09 compound treatment 0.1562 0.00399 0.14 0.1359 -0.019 -0.99 -0.6008 -0.5979 3122398 ChemDiv3_009843 Cc1oc(nc1CSCC(=O)N2CCCC2)c3ccc(C)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P10 compound treatment 0.5082 0.356 12.92 0.4843 0.329 17.24 21.3307 0.9899 3122399 ChemDiv3_009844 COc1ccc(cc1)c2cn3c(C)c(sc3n2)C(=O)Nc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P11 compound treatment 0.1494 -0.00281 -0.1 0.1695 0.0146 0.76 0.4684 0.6073 3031443 ChemDiv3_009845 COc1ccc(cc1)c2nc(CS(=O)CC(=O)NCC3CCCO3)c(C)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P12 compound treatment 0.2131 0.0609 2.21 0.2205 0.0656 3.43 3.9913 0.9773 3122400 ChemDiv3_009846 CCOc1ccc(CC(=O)NCc2ccc3[nH]c(C)cc3c2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P13 compound treatment 0.1162 -0.036 -1.31 0.1432 -0.0117 -0.61 -1.3573 -0.9403 3122401 ChemDiv3_009847 Cc1oc(nc1CS(=O)CC(=O)NC2CC2)c3ccccc3Cl 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P14 compound treatment 0.349 0.197 7.14 0.3729 0.218 11.41 13.1208 0.9745 3031445 ChemDiv3_009848 COc1cc(/C=C\C(=O)NCc2ccc3n(C)c(C)cc3c2)cc(OC)c1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P15 compound treatment 0.1843 0.0321 1.16 0.1796 0.0247 1.29 1.7381 0.9986 3031483 ChemDiv3_009849 COc1cccc(c1)c2nc(CS(=O)(=O)CC(=O)NC3CCCC(C)C3C)c(C)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P16 compound treatment 0.7416 0.589 21.39 1.1271 0.972 50.9 51.1161 0.9259 3031484 ChemDiv3_009850 CCOc1ccc(cc1)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P17 compound treatment 0.1609 0.00869 0.32 0.1496 -0.0053 -0.28 0.0269 0.0641 3031485 ChemDiv3_009851 CCN1C(=O)c2ccccc2S(=O)c3ccc(cc13)C(=O)N4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P18 compound treatment 0.8363 0.684 24.83 1.0912 0.936 49.02 52.2179 0.9503 3031486 ChemDiv3_009852 O=C(Cc1cccs1)NCc2ccc3[nH]c4CCCCc4c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P19 compound treatment 0.1123 -0.0399 -1.45 0.12 -0.0349 -1.83 -2.3162 -0.9934 3031488 ChemDiv3_009853 CN(CCC#N)C(=O)c1ccc2c(c1)N(Cc3ccc(F)cc3)C(=O)c4ccccc4S2(=O)=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P20 compound treatment 0.3357 0.183 6.66 0.4129 0.258 13.51 14.2602 0.9469 3122587 ChemDiv3_009854 Cc1cc2cc(CNC(=S)NCCc3ccccc3)ccc2n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P21 compound treatment 0.1573 0.00509 0.18 0.1575 0.0026 0.14 0.227 0.9888 3031490 ChemDiv3_009855 Cc1cc(C(=O)Nc2cc(C)ccc2C)n(n1)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P22 compound treatment 0.1437 -0.00851 -0.31 0.1452 -0.0097 -0.51 -0.5774 -0.9717 3122588 ChemDiv3_009856 CN1CCN(CC1)C(=O)COc2cc(=O)n(C)c3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P23 mock treatment 0.1386 -0.0136 -0.49 0.1613 0.0064 0.34 -0.1123 -0.1881 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2028 P24 mock treatment 0.1566 0.00439 0.16 0.1658 0.0109 0.57 0.5162 0.8711 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A01 compound treatment 0.1273 -0.0276 -1.0 0.1445 -0.0148 -0.78 -1.2576 -0.992 3031492 ChemDiv3_009857 COc1ccc(CCNC(=O)COc2cc(=O)n(C)c3ccccc23)cc1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A02 compound treatment 0.1336 -0.0213 -0.77 0.1566 -0.00273 -0.14 -0.648 -0.8236 3122589 ChemDiv3_009858 CCN(CC)C(=O)CSc1cc(=O)n(CC)c2ccccc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A03 compound treatment 0.1729 0.018 0.65 0.1938 0.0345 1.8 1.7377 0.9055 3122590 ChemDiv3_009859 CCc1ccc(CNC(=O)COc2cc(=O)n(C)c3ccccc23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A04 compound treatment 0.1319 -0.023 -0.84 0.1482 -0.0111 -0.58 -1.0026 -0.9845 3031494 ChemDiv3_009860 CCn1c(=O)cc(SCC(=O)NCCN2CCN(Cc3ccccc3)CC2)c4ccccc14 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A05 compound treatment 0.116 -0.0389 -1.41 0.1307 -0.0286 -1.5 -2.0585 -0.9996 3122591 ChemDiv3_009861 CCOc1ccc(cc1)N(CC)C(=O)COc2cc(=O)n(CC)c3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A06 compound treatment 0.0993 -0.0556 -2.02 0.1046 -0.0547 -2.86 -3.4533 -0.9853 3031496 ChemDiv3_009862 O=C(c1ccccc1)c2cn(Cc3ccccc3)c4ccccc4c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A07 compound treatment 0.1478 -0.00712 -0.26 0.1531 -0.00623 -0.33 -0.4131 -0.9934 3122592 ChemDiv3_009863 CCc1ccccc1NC(=O)CCCOc2cc(=O)n(C)c3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A08 compound treatment 0.1469 -0.00802 -0.29 0.1447 -0.0146 -0.77 -0.7471 -0.9122 3122593 ChemDiv3_009864 Fc1ccc(cc1)c2cc(COCC(=O)N3CCOCC3)no2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A09 compound treatment 0.1472 -0.00772 -0.28 0.1545 -0.00483 -0.25 -0.3767 -0.9987 3031498 ChemDiv3_009865 CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NCc3ccco3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A10 compound treatment 0.3716 0.217 7.87 0.4614 0.302 15.81 16.7436 0.948 3122594 ChemDiv3_009866 COc1ccc(cc1)c2cc3C(=O)CC(C)(C)Cc3n2Cc4ccc(F)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A11 compound treatment 0.1408 -0.0141 -0.51 0.1538 -0.00553 -0.29 -0.5669 -0.9634 3122595 ChemDiv3_009867 CCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A12 compound treatment 0.1645 0.00958 0.35 0.1568 -0.00253 -0.13 0.1525 0.4098 3031501 ChemDiv3_009868 CCc1ccc(NC(=O)c2cc(C)n[nH]2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A13 compound treatment 0.1753 0.0204 0.74 0.1591 -2.26E-4 -0.01 0.5148 0.6957 3122596 ChemDiv3_009869 O=C(NC1CCN(Cc2ccccc2)CC1)[C@H](Cc3ccccc3)N4Cc5ccccc5C4=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A14 compound treatment 0.1339 -0.021 -0.76 0.1379 -0.0214 -1.12 -1.3325 -0.9824 3031503 ChemDiv3_009870 CCCSc1nnc(c2c[nH]c3ccccc23)n1CC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A15 compound treatment 0.2308 0.0759 2.75 0.2312 0.0719 3.76 4.6083 0.9882 3122597 ChemDiv3_009871 COc1ccccc1NC(=O)[C@H](Cc2ccccc2)N3Cc4ccccc4C3=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A16 compound treatment 0.3092 0.154 5.6 0.3287 0.169 8.87 10.2298 0.9754 3031505 ChemDiv3_009872 CN(Cc1ccccc1)C(=O)c2cc3c(Cl)nc4ccccc4c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A17 compound treatment 0.1504 -0.00452 -0.16 0.1547 -0.00463 -0.24 -0.2871 -0.9819 3122598 ChemDiv3_009873 Cc1nc2cc(nn2c(C)c1CCC(=O)N3CCc4ccccc34)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A18 compound treatment 0.1843 0.0294 1.07 0.2885 0.129 6.76 5.5359 0.8086 3031507 ChemDiv3_009874 Clc1ccc(CNC(=O)c2cc3c(Cl)nc4ccccc4c3s2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A19 compound treatment 0.1482 -0.00672 -0.24 0.1562 -0.00313 -0.16 -0.2881 -0.9812 3122599 ChemDiv3_009875 Cc1nc2ncnn2c(C)c1CCC(=O)N3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A20 compound treatment 0.1383 -0.0166 -0.6 0.1486 -0.0107 -0.56 -0.8235 -0.9994 3122600 ChemDiv3_009876 CCOC(=O)N1CCN(CC1)C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A21 compound treatment 0.1456 -0.00932 -0.34 0.1471 -0.0122 -0.64 -0.6917 -0.9555 3031509 ChemDiv3_009877 CCCNC(=O)CCc1c(C)nc2n(C)c(=O)n(C)c(=O)c2c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A22 compound treatment 0.2943 0.139 5.06 0.2867 0.127 6.67 8.2926 0.9907 3031546 ChemDiv3_009878 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NCC4(CCCC4)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A23 mock treatment 0.1503 -0.00462 -0.17 0.1489 -0.0104 -0.55 -0.5044 -0.8835 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 A24 mock treatment 0.1533 -0.00162 -0.06 0.1625 0.00317 0.17 0.076 0.4315 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B01 compound treatment 0.1378 -0.0171 -0.62 0.1556 -0.00373 -0.2 -0.5772 -0.8864 3031547 ChemDiv3_009879 CCc1ccc(NC(=O)c2cc3c(=O)n(CC)c4ccccc4c3s2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B02 compound treatment 0.1423 -0.0126 -0.46 0.1461 -0.0132 -0.69 -0.8134 -0.9799 3031548 ChemDiv3_009880 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)Nc3cccc(CC)c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B03 compound treatment 0.2676 0.113 4.09 0.2789 0.12 6.26 7.3186 0.9787 3031550 ChemDiv3_009881 CCCN(CCC)C(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B04 compound treatment 0.1371 -0.0178 -0.65 0.1499 -0.00943 -0.49 -0.8062 -0.9911 3031552 ChemDiv3_009882 O=C(/C=C/c1ccco1)N2CCn3c(C2)nc4ccccc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B05 compound treatment 0.1059 -0.049 -1.78 0.1119 -0.0474 -2.48 -3.0137 -0.9866 3031554 ChemDiv3_009883 CCN1CCCC1CNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B06 compound treatment 0.1086 -0.0463 -1.68 0.1019 -0.0574 -3.01 -3.3145 -0.9623 3122601 ChemDiv3_009884 Fc1ccc(CN2CCCN(C2)C(=O)c3oc(=O)c4ccccc4c3c5ccccc5)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B07 compound treatment 0.1096 -0.0453 -1.64 0.1247 -0.0346 -1.81 -2.4449 -0.9988 3031557 ChemDiv3_009885 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NCCN4CCN(Cc5ccccc5)CC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B08 compound treatment 0.1449 -0.01 -0.36 0.1587 -6.26E-4 -0.03 -0.2802 -0.7677 3122602 ChemDiv3_009886 COc1ccc(cc1)C(=O)NC(C)C(N2CCOCC2)c3cccs3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B09 compound treatment 0.244 0.0891 3.23 0.3146 0.155 8.13 8.0344 0.9184 3031559 ChemDiv3_009887 COc1ccc2cc3c(N)nn(C(=O)c4ccncc4)c3nc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B10 compound treatment 0.1378 -0.0171 -0.62 0.1484 -0.0109 -0.57 -0.8437 -0.9991 3122603 ChemDiv3_009888 CCN1CCN(CC1)C(C(C)NS(=O)(=O)c2ccc(C)cc2)c3cccs3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B11 compound treatment 0.1324 -0.0225 -0.82 0.1439 -0.0154 -0.81 -1.1489 -1.0 3122604 ChemDiv3_009889 CC1CCN(CC1)C(=O)C(Cc2ccccc2)NS(=O)(=O)c3ccc4n(C)c(=O)n(C)c(=O)c4c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B12 compound treatment 0.1645 0.00958 0.35 0.1937 0.0344 1.8 1.5184 0.8285 3031560 ChemDiv3_009890 Cn1c(=O)n(C)c2nc(nc(SCc3cccc(c3)C(F)(F)F)c2c1=O)c4ccco4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B13 compound treatment 0.1417 -0.0132 -0.48 0.1609 0.00157 0.08 -0.2809 -0.5772 3122605 ChemDiv3_009891 COc1cccc(NC(=O)c2ccc3c(SCC(=O)O)c4CCCCc4nc3c2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B14 compound treatment 0.3039 0.149 5.41 0.311 0.152 7.94 9.4385 0.9825 3031562 ChemDiv3_009892 CC(N1C(Nc2ccc(F)cc2)c3ccccc3C1=O)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B15 compound treatment 0.1262 -0.0287 -1.04 0.1312 -0.0281 -1.47 -1.7782 -0.9857 3122606 ChemDiv3_009893 Clc1c2CCCCc2nc3cc(ccc13)C(=O)N4CCCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B16 compound treatment 0.1429 -0.012 -0.44 0.1432 -0.0161 -0.84 -0.9053 -0.9528 3031563 ChemDiv3_009894 Cc1nc2c(C)cccn2c1C(Nc3ccc(F)cc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B17 compound treatment 0.2308 0.0759 2.75 0.2241 0.0648 3.39 4.3455 0.9947 3122607 ChemDiv3_009895 Clc1ccc(CCNC(=O)c2ccc3c(Cl)c4CCCCc4nc3c2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B18 compound treatment 0.1559 9.84E-4 0.04 0.1757 0.0164 0.86 0.6314 0.7359 3122608 ChemDiv3_009896 COc1ccc(CN2CNc3c(C2)c(C)nn3c4ccccc4)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B19 compound treatment 0.1388 -0.0161 -0.58 0.149 -0.0103 -0.54 -0.7959 -0.9992 3031564 ChemDiv3_009897 CC1CCCCN1CCNC(=O)c2ccc3c(Cl)c4CCCCc4nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B20 compound treatment 0.4068 0.252 9.14 0.4778 0.318 16.67 18.2542 0.96 3122609 ChemDiv3_009898 CCOC(=O)N1CCC(=CC1)c2c(C)[nH]c3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B21 compound treatment 1.1857 1.03 37.42 1.5047 1.35 70.43 76.2592 0.9562 3031566 ChemDiv3_009899 Brc1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B22 compound treatment 0.6058 0.451 16.37 1.0872 0.928 48.57 45.9202 0.8959 3122610 ChemDiv3_009900 Cc1ccc2[nH]c3C(CCCc3c2c1)Nc4ccc(Cl)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B23 mock treatment 0.1513 -0.00362 -0.13 0.1637 0.00437 0.23 0.0691 0.2619 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 B24 mock treatment 0.1543 -6.16E-4 -0.02 0.165 0.00567 0.3 0.1942 0.6521 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C01 compound treatment 0.1122 -0.0427 -1.55 0.1234 -0.0359 -1.88 -2.4263 -0.9954 3122611 ChemDiv3_009901 Cn1c(=O)cc(OCC(=O)NCC2COc3ccccc3O2)c4ccccc14 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C02 compound treatment 0.1492 -0.00572 -0.21 0.1448 -0.0145 -0.76 -0.6844 -0.8683 3031569 ChemDiv3_009902 CCn1c(=O)cc(SCC(=O)N2CCCCC2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C03 compound treatment 0.1366 -0.0183 -0.66 0.1386 -0.0207 -1.09 -1.2373 -0.9724 3122612 ChemDiv3_009903 CC(NC(=O)COc1cc(=O)n(C)c2ccccc12)c3ccc4OCCOc4c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C04 compound treatment 0.1583 0.00338 0.12 0.17 0.0107 0.56 0.482 0.8424 3031572 ChemDiv3_009904 CCn1c(=O)cc(SCC(=O)Nc2cccnc2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C05 compound treatment 0.137 -0.0179 -0.65 0.1506 -0.00873 -0.46 -0.7828 -0.9851 3122613 ChemDiv3_009905 CCn1c(=O)cc(OCC(=O)N(C)c2ccccc2F)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C06 compound treatment 0.3183 0.163 5.93 0.3148 0.155 8.14 9.9488 0.9879 3122614 ChemDiv3_009906 Cc1cccc(Cn2cc(C(=O)c3ccc(C)c(C)c3)c(=O)c4cc5OCOc5cc24)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C07 compound treatment 0.1447 -0.0102 -0.37 0.1483 -0.011 -0.58 -0.6703 -0.9771 3031574 ChemDiv3_009907 COc1cccc(CNC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C08 compound treatment 0.2083 0.0534 1.94 0.2392 0.0799 4.18 4.3269 0.9389 3031614 ChemDiv3_009908 CC(C)CC(NS(=O)(=O)c1ccc2nc(C)sc2c1)C(=O)NC3CCCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C09 compound treatment 0.1669 0.012 0.44 0.178 0.0187 0.98 0.9989 0.9335 3031615 ChemDiv3_009909 O=C(C1CCCN1S(=O)(=O)c2cccc3nsnc23)N4CCCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C10 compound treatment 0.3963 0.241 8.76 0.4024 0.243 12.73 15.1935 0.9834 3031616 ChemDiv3_009910 FC(F)(F)c1cccc(c1)N2CCN(CC2)C(=O)c3cc(n[nH]3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C11 compound treatment 0.2137 0.0588 2.13 0.2253 0.066 3.45 3.951 0.9732 3031618 ChemDiv3_009911 CC(C)c1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C12 compound treatment 0.163 0.00808 0.29 0.1515 -0.00783 -0.41 -0.0822 -0.1631 3031619 ChemDiv3_009912 CC1CC(C)CN(C1)C(=O)c2cc(C)n[nH]2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C13 compound treatment 0.3995 0.245 8.88 0.5178 0.358 18.77 19.5475 0.9416 3031620 ChemDiv3_009913 Cc1cccc(CCNC(=O)[C@H](Cc2ccccc2)N3Cc4ccccc4C3=O)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C14 compound treatment 0.1569 0.00198 0.07 0.1649 0.00557 0.29 0.2573 0.856 3122795 ChemDiv3_009914 CCn1c(SCC(=O)N2CCCC2)nnc1c3c[nH]c4ccccc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C15 compound treatment 0.2543 0.0994 3.61 0.308 0.149 7.78 8.0544 0.9389 3122796 ChemDiv3_009915 CCOc1ccc(NC(=O)[C@H](C(C)CC)N2Cc3ccccc3C2=O)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C16 compound treatment 0.2033 0.0484 1.76 0.2014 0.0421 2.2 2.7993 0.9937 3031622 ChemDiv3_009916 Clc1nc2ccccc2c3sc(cc13)C(=O)N4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C17 compound treatment 0.0923 -0.0626 -2.27 0.1029 -0.0564 -2.95 -3.6959 -0.9916 3122797 ChemDiv3_009917 Cc1nc2cc(nn2c(C)c1CCC(=O)Nc3ccc4OCCOc4c3)c5cccc(F)c5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C18 compound treatment 0.3335 0.179 6.48 0.3301 0.171 8.94 10.9053 0.9875 3031624 ChemDiv3_009918 CC(C)CN(CC(C)C)C(=O)c1cc2c(Cl)nc3ccccc3c2s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C19 compound treatment 0.1419 -0.013 -0.47 0.158 -0.00133 -0.07 -0.3831 -0.8024 3122798 ChemDiv3_009919 Cc1nc2nc(C)c(CCC(=O)NCCC3=CCCCC3)c(C)n2n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C20 compound treatment 0.1537 -0.00122 -0.04 0.181 0.0217 1.13 0.7711 0.6791 3031626 ChemDiv3_009920 CCOc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C21 compound treatment 0.1494 -0.00552 -0.2 0.1634 0.00407 0.21 0.0092 0.0316 3122799 ChemDiv3_009921 CCOC(=O)N1CCN(CC1)C(=O)C(CC(C)C)NS(=O)(=O)c2ccc3n(C)c(=O)oc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C22 compound treatment 0.1311 -0.0238 -0.86 0.1539 -0.00543 -0.28 -0.8121 -0.8925 3031629 ChemDiv3_009922 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NC4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C23 mock treatment 0.1422 -0.0127 -0.46 0.1525 -0.00683 -0.36 -0.579 -0.992 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 C24 mock treatment 0.1563 0.00138 0.05 0.1661 0.00677 0.35 0.2863 0.7993 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D01 compound treatment 0.1884 0.0335 1.22 0.188 0.0287 1.5 1.9209 0.9945 3122800 ChemDiv3_009923 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCCCN4CCCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D02 compound treatment 0.1455 -0.00942 -0.34 0.1629 0.00357 0.19 -0.1094 -0.2807 3122801 ChemDiv3_009924 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3C(C)Cc4ccccc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D03 compound treatment 0.1316 -0.0233 -0.85 0.1396 -0.0197 -1.03 -1.3286 -0.9951 3031631 ChemDiv3_009925 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(C)CCC#N 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D04 compound treatment 0.1449 -0.01 -0.36 0.146 -0.0133 -0.7 -0.7504 -0.9539 3031633 ChemDiv3_009926 O=S(=O)(Cc1ccccc1)N2CCn3c(C2)nc4ccccc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D05 compound treatment 0.1529 -0.00202 -0.07 0.1597 3.74E-4 0.02 -0.0379 -0.5002 3122802 ChemDiv3_009927 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)N4CCN(CC4)c5ccc(F)cc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D06 compound treatment 0.1586 0.00368 0.13 0.1863 0.027 1.41 1.0931 0.7706 3122803 ChemDiv3_009928 CN(C(=O)c1oc(=O)c2ccccc2c1c3ccccc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D07 compound treatment 0.1792 0.0243 0.88 0.1944 0.0351 1.84 1.9217 0.9435 3031635 ChemDiv3_009929 Cc1ccc(CCNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D08 compound treatment 0.1445 -0.0104 -0.38 0.1578 -0.00153 -0.08 -0.3238 -0.838 3122804 ChemDiv3_009930 CC(NC(=O)c1ccc(F)cc1)C(N2CCN(C)CC2)c3cccs3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D09 compound treatment 0.1369 -0.018 -0.65 0.1822 0.0229 1.2 0.3843 0.2817 3031636 ChemDiv3_009931 COc1ccc2cc3c(N)nn(C(=O)Cc4c(F)cccc4Cl)c3nc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D10 compound treatment 0.1374 -0.0175 -0.64 0.1581 -0.00123 -0.06 -0.4949 -0.7745 3122805 ChemDiv3_009932 COc1ccccc1N2CCN(CC2)C(C(C)NS(=O)(=O)c3ccc(F)cc3)c4cccs4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D11 compound treatment 0.1377 -0.0172 -0.62 0.159 -3.26E-4 -0.02 -0.4539 -0.7261 3122806 ChemDiv3_009933 Cc1ccccc1NC(=O)C(NS(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D12 compound treatment 0.2798 0.125 4.53 0.3558 0.196 10.29 10.4783 0.9322 3031638 ChemDiv3_009934 COc1ccc(cc1)C(=O)CSc2nc(nc3n(C)c(=O)n(C)c(=O)c23)c4ccco4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D13 compound treatment 0.1502 -0.00472 -0.17 0.1893 0.03 1.57 0.9885 0.6263 3122807 ChemDiv3_009935 CC1CCN(CC1)C(=O)c2ccc3c(SCC(=O)O)c4CCCCc4nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D14 compound treatment 0.1506 -0.00432 -0.16 0.1795 0.0202 1.06 0.636 0.5957 3031640 ChemDiv3_009936 Cc1csc(NC2N(Cc3ccccc3)C(=O)c4ccccc24)n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D15 compound treatment 0.1257 -0.0292 -1.06 0.1302 -0.0291 -1.52 -1.828 -0.9843 3122808 ChemDiv3_009937 CC1CCN(CC1)C(=O)c2ccc3c(Cl)c4CCCCc4nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D16 compound treatment 0.1383 -0.0166 -0.6 0.1607 0.00137 0.07 -0.3756 -0.6184 3031642 ChemDiv3_009938 COC(=O)c1cc(cc(c1)C(=O)OC)N2Cc3nccnc3C2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D17 compound treatment 0.3986 0.244 8.85 0.4934 0.334 17.49 18.6212 0.9501 3031677 ChemDiv3_009939 CCN(Cc1ccccc1)C(=O)c2ccc3c(Cl)c4CCCCc4nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D18 compound treatment 0.1566 0.00168 0.06 0.1706 0.0113 0.59 0.4606 0.7762 3031679 ChemDiv3_009940 COC(=O)c1cnn2CN(Cc3ccccc3)CNc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D19 compound treatment 0.1474 -0.00752 -0.27 0.1726 0.0133 0.69 0.2985 0.3998 3031680 ChemDiv3_009941 CC(C)N(Cc1nc(no1)c2ccccc2)C(=O)C3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D20 compound treatment 0.6755 0.521 18.9 1.0083 0.849 44.44 44.7885 0.9274 3031682 ChemDiv3_009942 Cc1[nH]c2ccccc2c1C3=CCNCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D21 compound treatment 0.1566 0.00168 0.06 0.1571 -0.00223 -0.12 -0.0392 -0.2976 3031683 ChemDiv3_009943 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NC3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D22 compound treatment 0.2207 0.0658 2.39 0.2647 0.105 5.52 5.5892 0.9298 3031685 ChemDiv3_009944 Cc1ccc2[nH]c3C(CCCc3c2c1)N4CCc5ccccc45 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D23 mock treatment 0.1637 0.00878 0.32 0.1646 0.00527 0.28 0.4207 0.9974 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 D24 mock treatment 0.1584 0.00348 0.13 0.1629 0.00357 0.19 0.2217 0.9818 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E01 compound treatment 0.1514 -0.00352 -0.13 0.1528 -0.00653 -0.34 -0.3318 -0.9098 3031686 ChemDiv3_009945 Cn1c(=O)cc(OCC(=O)NCCCN2CCCC2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E02 compound treatment 0.1515 -0.00342 -0.12 0.1612 0.00187 0.1 -0.0183 -0.1157 3122809 ChemDiv3_009946 CCn1c(=O)cc(SCC(=O)NCCCN2CCCC2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E03 compound treatment 0.1674 0.0125 0.45 0.1792 0.0199 1.04 1.0561 0.9306 3031687 ChemDiv3_009947 CCC(C)NC(=O)CSc1cc(=O)n(C)c2ccc(Cl)cc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E04 compound treatment 0.1502 -0.00472 -0.17 0.1716 0.0123 0.64 0.3333 0.5013 3122810 ChemDiv3_009948 Cc1ccc(cc1)S(=O)(=O)c2cc3ccccc3oc2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E05 compound treatment 0.1555 5.84E-4 0.02 0.1627 0.00337 0.18 0.1399 0.7864 3031689 ChemDiv3_009949 CCn1c(=O)cc(OCC(=O)NCCCN2CCCC2=O)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E06 compound treatment 0.1771 0.0222 0.81 0.195 0.0357 1.87 1.89 0.9293 3122811 ChemDiv3_009950 Clc1ccc(CNC(=O)c2cc3CSCc3s2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E07 compound treatment 0.1524 -0.00252 -0.09 0.1624 0.00307 0.16 0.0492 0.2661 3122812 ChemDiv3_009951 O=C(NC1CCCCCCC1)C2CCCN(C2)S(=O)(=O)c3c[nH]cn3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E08 compound treatment 0.1844 0.0295 1.07 0.2092 0.0499 2.61 2.603 0.9225 3031692 ChemDiv3_009952 O=S(=O)(c1ccccc1)c/2cc3ccccc3o\c2=N/c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E09 compound treatment 0.2018 0.0469 1.7 0.2077 0.0484 2.53 2.9941 0.9813 3122813 ChemDiv3_009953 Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)C3CCCN3S(=O)(=O)c4cccc5nsnc45 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E10 compound treatment 0.1557 7.84E-4 0.03 0.1551 -0.00423 -0.22 -0.1363 -0.6111 3031693 ChemDiv3_009954 O=C(N1CCCCC1)c2cc(n[nH]2)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E11 compound treatment 0.1557 7.84E-4 0.03 0.148 -0.0113 -0.59 -0.3991 -0.6724 3122814 ChemDiv3_009955 CN(CC(=O)NCc1ccccc1)S(=O)(=O)c2ccc3NC(=O)CCc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E12 compound treatment 0.157 0.00208 0.08 0.1722 0.0129 0.67 0.5301 0.7816 3122815 ChemDiv3_009956 Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)C3CCN(CC3)c4ccc(nn4)N5CCOCC5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E13 compound treatment 0.1515 -0.00342 -0.12 0.155 -0.00433 -0.23 -0.2478 -0.9598 3031696 ChemDiv3_009957 CCC(C)[C@H](N1Cc2ccccc2C1=O)C(=O)NCc3ccc(F)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E14 compound treatment 0.1422 -0.0127 -0.46 0.1343 -0.025 -1.31 -1.2528 -0.9019 3122816 ChemDiv3_009958 CCn1c(SCC(=O)N2CCCc3ccccc23)nnc1c4c[nH]c5ccccc45 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E15 compound treatment 0.1486 -0.00632 -0.23 0.1497 -0.00963 -0.5 -0.5184 -0.9364 3031698 ChemDiv3_009959 COc1ccc(NC(=O)[C@H](CCS(=O)(=O)C)N2Cc3ccccc3C2=O)cc1Cl 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E16 compound treatment 0.1406 -0.0143 -0.52 0.151 -0.00833 -0.44 -0.6756 -0.9962 3122817 ChemDiv3_009960 CN(C)CCNC(=O)c1cc2c(Cl)nc3ccccc3c2s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E17 compound treatment 0.1373 -0.0176 -0.64 0.1414 -0.0179 -0.94 -1.1157 -0.9825 3122818 ChemDiv3_009961 COc1ccc(cc1)N2Cc3cccc(C(=O)Nc4cccc(OC)c4)c3C2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E18 compound treatment 0.1316 -0.0233 -0.85 0.1279 -0.0314 -1.65 -1.7617 -0.9523 3031701 ChemDiv3_009962 Clc1nc2ccccc2c3sc(cc13)C(=O)NCCc4ccsc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E19 compound treatment 0.306 0.151 5.48 0.2684 0.109 5.71 7.9155 0.9998 3122819 ChemDiv3_009963 CC(NC(=O)CCc1c(C)nc2n(nc(C)c2c1C)c3ccc(C)cc3)c4ccc5OCCOc5c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E20 compound treatment 0.1429 -0.012 -0.44 0.157 -0.00233 -0.12 -0.3945 -0.8712 3031703 ChemDiv3_009964 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)N4CCN(Cc5ccccc5)CC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E21 compound treatment 0.1901 0.0352 1.28 0.245 0.0857 4.49 4.0745 0.8737 3122820 ChemDiv3_009965 CC(C)CC(NS(=O)(=O)c1ccc2n(C)c(=O)oc2c1)C(=O)Nc3cccc(C)c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E22 compound treatment 0.1435 -0.0114 -0.41 0.1591 -2.26E-4 -0.01 -0.3014 -0.727 3031705 ChemDiv3_009966 COC(CNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E23 mock treatment 0.1527 -0.00222 -0.08 0.1672 0.00787 0.41 0.2346 0.5586 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 E24 mock treatment 0.166 0.0111 0.4 0.1649 0.00557 0.29 0.4908 0.9876 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F01 compound treatment 0.2711 0.116 4.22 0.284 0.125 6.53 7.5972 0.9777 3122821 ChemDiv3_009967 CCOc1ccccc1N(C)C(=O)c2cc3c(=O)n(CC)c4ccccc4c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F02 compound treatment 0.1302 -0.0247 -0.9 0.1481 -0.0112 -0.59 -1.0499 -0.979 3031758 ChemDiv3_009968 CCCCN(Cc1ccccc1)S(=O)(=O)c2ccc3n(CC(=O)OCC)c(=O)oc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F03 compound treatment 0.1409 -0.014 -0.51 0.1499 -0.00943 -0.49 -0.7087 -0.9999 3031760 ChemDiv3_009969 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(C)CC(OC)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F04 compound treatment 0.1348 -0.0201 -0.73 0.1413 -0.018 -0.94 -1.1836 -0.992 3031762 ChemDiv3_009970 O=C(Nc1ccccc1)N2CCn3c(C2)nc4ccccc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F05 compound treatment 0.1401 -0.0148 -0.54 0.1431 -0.0162 -0.85 -0.9809 -0.9757 3031763 ChemDiv3_009971 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)N4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F06 compound treatment 0.7826 0.628 22.78 0.8145 0.655 34.3 40.3635 0.9803 3031765 ChemDiv3_009972 CC(C)CCN(Cc1ccco1)C(=O)c2oc(=O)c3ccccc3c2c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F07 compound treatment 0.3849 0.23 8.35 0.4434 0.284 14.87 16.4187 0.9627 3031766 ChemDiv3_009973 CC(C)CN(CC(C)C)C(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F08 compound treatment 0.1632 0.00828 0.3 0.1635 0.00417 0.22 0.3672 0.9877 3122997 ChemDiv3_009974 CCN1CCN(CC1)C(C(C)NC(=O)C(C)C)c2cccs2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F09 compound treatment 0.1661 0.0112 0.41 0.1918 0.0325 1.7 1.4892 0.852 3031768 ChemDiv3_009975 COc1ccc2cc3c(N)nn(C(=O)CCn4c(=S)oc5ccccc45)c3nc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F10 compound treatment 0.181 0.0261 0.95 0.153 -0.00633 -0.33 0.4353 0.434 3122998 ChemDiv3_009976 Cc1nc(SCc2ccc(cc2)C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F11 compound treatment 0.1455 -0.00942 -0.34 0.1461 -0.0132 -0.69 -0.7313 -0.9471 3122999 ChemDiv3_009977 CN(CC(=O)NC1CCCC1)S(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F12 compound treatment 0.1503 -0.00462 -0.17 0.1677 0.00837 0.44 0.1915 0.4081 3031771 ChemDiv3_009978 Cn1c(=O)n(C)c2nc(nc(SCC(=O)N3CCCc4ccccc34)c2c1=O)c5cccs5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F13 compound treatment 0.144 -0.0109 -0.4 0.1529 -0.00643 -0.34 -0.518 -0.9967 3123000 ChemDiv3_009979 COc1ccccc1CNC(=O)c2ccc3c(SCC(=O)O)c4CCCCc4nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F14 compound treatment 0.1466 -0.00832 -0.3 0.1551 -0.00423 -0.22 -0.3699 -0.9883 1211662 ChemDiv3_009980 OC(=O)c1nccnc1C(=O)NCc2ccccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F15 compound treatment 0.1264 -0.0285 -1.04 0.1337 -0.0256 -1.34 -1.6805 -0.9918 3123001 ChemDiv3_009981 Clc1c2CCCCc2nc3cc(ccc13)C(=O)NCC4CCCO4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F16 compound treatment 0.1443 -0.0106 -0.39 0.153 -0.00633 -0.33 -0.5066 -0.9972 3031773 ChemDiv3_009982 CCN1Cc2cccc(C(=O)O)c2C1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F17 compound treatment 0.1071 -0.0478 -1.74 0.1126 -0.0467 -2.45 -2.9569 -0.9859 3123002 ChemDiv3_009983 Cc1cccc(CN2CCC(CNC(=O)c3ccc4c(Cl)c5CCCCc5nc4c3)CC2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F18 compound treatment 0.1532 -0.00172 -0.06 0.1505 -0.00883 -0.46 -0.3707 -0.7952 3031776 ChemDiv3_009984 O=C(NCCc1ccccc1)c2cc3ccccn3n2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F19 compound treatment 0.1748 0.0199 0.72 0.1775 0.0182 0.95 1.1831 0.9907 3123003 ChemDiv3_009985 COc1ccc(CC(=O)N(Cc2nc(no2)c3ccc(Cl)cc3)C(C)C)cc1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F20 compound treatment 0.1712 0.0163 0.59 0.2064 0.0471 2.46 2.1605 0.8525 3031778 ChemDiv3_009986 Cc1ccc(cc1)c2cc(N)[nH]n2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F21 compound treatment 0.1519 -0.00302 -0.11 0.1748 0.0155 0.81 0.4954 0.6061 3123004 ChemDiv3_009987 CCCN(CCC)S(=O)(=O)c1ccc2n(CC(=O)OCC)c(=O)oc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F22 compound treatment 0.2106 0.0557 2.02 0.228 0.0687 3.6 3.9714 0.9629 3031780 ChemDiv3_009988 Cc1ccnc(c1)N2C(Nc3ccc(Br)c(C)c3)c4ccccc4C2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F23 mock treatment 0.1531 -0.00182 -0.07 0.1664 0.00707 0.37 0.2153 0.5723 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 F24 mock treatment 0.1705 0.0156 0.57 0.1746 0.0153 0.8 0.9654 0.9856 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G01 compound treatment 0.1278 -0.0271 -0.98 0.142 -0.0173 -0.91 -1.3373 -0.9992 3123005 ChemDiv3_009989 CCOc1ccccc1N(C)C(=O)COc2cc(=O)n(C)c3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G02 compound treatment 0.172 0.0171 0.62 0.2013 0.042 2.2 1.9923 0.8726 3123006 ChemDiv3_009990 CCn1c(=O)cc(SCC(=O)N(CC=C)c2ccccc2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G03 compound treatment 0.1507 -0.00422 -0.15 0.1526 -0.00673 -0.35 -0.3572 -0.9304 3031782 ChemDiv3_009991 CCn1c(=O)cc(OCC(=O)Nc2cccc(OC)c2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G04 compound treatment 0.1465 -0.00842 -0.31 0.1533 -0.00603 -0.32 -0.4391 -0.9999 3123007 ChemDiv3_009992 Fc1ccc(cc1)S(=O)(=O)c2cc3ccccc3oc2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G05 compound treatment 0.1445 -0.0104 -0.38 0.1423 -0.017 -0.89 -0.8976 -0.9271 3031783 ChemDiv3_009993 CCn1c(=O)cc(OCC(=O)NC2CCCC2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G06 compound treatment 0.2621 0.107 3.89 0.3353 0.176 9.21 9.2652 0.9265 3123008 ChemDiv3_009994 CC(C)CCNC(=O)c1cc2CSCc2s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G07 compound treatment 0.1497 -0.00522 -0.19 0.1434 -0.0159 -0.83 -0.7234 -0.8461 3123009 ChemDiv3_009995 COc1ccc(cc1)N2CCN(CCCNC(=O)C3CCCN(C3)S(=O)(=O)c4c[nH]cn4)CC2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G08 compound treatment 0.2619 0.107 3.88 0.2538 0.0945 4.95 6.2431 0.9928 3031842 ChemDiv3_009996 COc1ccc2cc(/c(=N/c3ccc4OCCOc4c3)/oc2c1)S(=O)(=O)c5ccc(C)c(C)c5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G09 compound treatment 0.1458 -0.00912 -0.33 0.1391 -0.0202 -1.06 -0.9827 -0.8858 3031844 ChemDiv3_009997 O=C(NCCc1ccccc1)C2CCCN2S(=O)(=O)c3cccc4nsnc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G10 compound treatment 0.1446 -0.0103 -0.37 0.1526 -0.00673 -0.35 -0.5137 -0.9995 3031846 ChemDiv3_009998 CC1CCCC(C)N1C(=O)c2cc(n[nH]2)c3ccc(C)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G11 compound treatment 0.1559 9.84E-4 0.04 0.1738 0.0145 0.76 0.5611 0.7396 3031848 ChemDiv3_009999 Cc1ccc(CNC(=O)[C@H](N2Cc3ccccc3C2=O)c4ccccc4)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G12 compound treatment 0.1405 -0.0144 -0.52 0.1541 -0.00523 -0.27 -0.5634 -0.9542 3031849 ChemDiv3_010000 COc1ccc(CCNC(=O)C2CCN(CC2)c3ccc(nn3)N4CCOCC4)c(OC)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G13 compound treatment 0.1825 0.0276 1.0 0.1937 0.0344 1.8 1.9804 0.9617 3123010 ChemDiv3_010001 CCC(C)[C@H](N1Cc2ccccc2C1=O)C(=O)NCc3ccccc3C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G14 compound treatment 0.1259 -0.029 -1.05 0.1276 -0.0317 -1.66 -1.9191 -0.9758 3031851 ChemDiv3_010002 CCn1c(SCC(=O)NCCc2ccccc2)nnc1c3c[nH]c4ccccc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G15 compound treatment 0.1441 -0.0108 -0.39 0.1399 -0.0194 -1.02 -0.9967 -0.9143 3123011 ChemDiv3_010003 CCCNC(=O)CCc1c(C)nc2cc(nn2c1C)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G16 compound treatment 0.1449 -0.01 -0.36 0.1463 -0.013 -0.68 -0.7393 -0.9566 3031853 ChemDiv3_010004 CCCCN(C)C(=O)c1cc2c(Cl)nc3ccccc3c2s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G17 compound treatment 0.3328 0.178 6.46 0.3819 0.223 11.65 12.8048 0.9612 3123012 ChemDiv3_010005 COc1ccc(cc1)N2Cc3cccc(C(=O)NCCc4cccc(C)c4)c3C2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G18 compound treatment 0.1776 0.0227 0.82 0.1706 0.0113 0.59 0.9996 0.9867 3123013 ChemDiv3_010006 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NCCC4=CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G19 compound treatment 0.1752 0.0203 0.74 0.1846 0.0253 1.32 1.4562 0.9617 3031856 ChemDiv3_010007 COc1ccc(CNC(=O)C2C(Oc3ccc(Cl)cc3Cl)C(=O)N2c4cccc(C)c4C)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G20 compound treatment 0.1451 -0.00982 -0.36 0.1599 5.74E-4 0.03 -0.2307 -0.6452 3123014 ChemDiv3_010008 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)N4CCN(CC4)c5ccccn5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G21 compound treatment 0.147 -0.00792 -0.29 0.1671 0.00777 0.41 0.0846 0.1698 3123015 ChemDiv3_010009 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NC(Cc3ccccc3)C(=O)NCc4ccco4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G22 compound treatment 0.1467 -0.00822 -0.3 0.1513 -0.00803 -0.42 -0.508 -0.9859 3031859 ChemDiv3_010010 CN1CCN(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G23 mock treatment 0.1227 -0.0322 -1.17 0.1383 -0.021 -1.1 -1.6052 -0.9995 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 G24 mock treatment 0.1344 -0.0205 -0.74 0.1364 -0.0229 -1.2 -1.3752 -0.9737 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H01 compound treatment 0.2027 0.0478 1.73 0.195 0.0357 1.87 2.547 0.9993 3123016 ChemDiv3_010011 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(C)c4cc(Cl)ccc4C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H02 compound treatment 0.2663 0.111 4.04 0.3304 0.171 8.96 9.1916 0.9354 3031861 ChemDiv3_010012 Fc1ccc(CSc2nc3c4ccccc4sc3c(=O)n2CCC(=O)NCC5CCCO5)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H03 compound treatment 0.1368 -0.0181 -0.66 0.1438 -0.0155 -0.81 -1.0397 -0.9945 3123017 ChemDiv3_010013 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCC(OC)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H04 compound treatment 1.4036 1.25 45.33 1.8162 1.66 86.74 93.3829 0.9542 3031863 ChemDiv3_010014 CC(=O)OCC(=O)c1ccc2ccn(C(=O)C)c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H05 compound treatment 0.2107 0.0558 2.02 0.2101 0.0508 2.66 3.3113 0.991 3123018 ChemDiv3_010015 CCc1ccc(NC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H06 compound treatment 0.1488 -0.00612 -0.22 0.1615 0.00217 0.11 -0.0765 -0.3066 3123019 ChemDiv3_010016 CCOC(=O)N1CCN(CC(O)c2ccc3NCCc3c2)CC1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H07 compound treatment 0.1431 -0.0118 -0.43 0.1548 -0.00453 -0.24 -0.4708 -0.9609 3031866 ChemDiv3_010017 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)Nc4ccc5c(C)cc(=O)oc5c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H08 compound treatment 0.1397 -0.0152 -0.55 0.1598 4.74E-4 0.02 -0.373 -0.6746 3123020 ChemDiv3_010018 CCC(=O)NC(C)C(N1CCN(CC1)c2ccccc2)c3cccs3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H09 compound treatment 0.1561 0.00118 0.04 0.1677 0.00837 0.44 0.3404 0.7727 3031868 ChemDiv3_010019 Cc1ccc(NC(=O)Cn2nnc(c2N)S(=O)(=O)c3ccc(cc3)C(C)(C)C)c(C)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H10 compound treatment 0.1369 -0.018 -0.65 0.1488 -0.0105 -0.55 -0.852 -0.9964 3123021 ChemDiv3_010020 COC(=O)CSc1nc(C)nc2n(C)c(=O)n(C)c(=O)c12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H11 compound treatment 0.1362 -0.0187 -0.68 0.1462 -0.0131 -0.69 -0.9663 -1.0 3123022 ChemDiv3_010021 CN(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H12 compound treatment 0.1549 -1.56E-5 0.0 0.1581 -0.00123 -0.06 -0.0458 -0.7133 3031923 ChemDiv3_010022 COC(=O)c1ccc(CSc2nc(nc3n(C)c(=O)n(C)c(=O)c23)c4cccs4)o1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H13 compound treatment 0.1447 -0.0102 -0.37 0.1604 0.00107 0.06 -0.2224 -0.5931 3031924 ChemDiv3_010023 OC(=O)CSc1c2CCCCc2nc3cc(ccc13)C(=O)NCc4ccc(F)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H14 compound treatment 0.1411 -0.0138 -0.5 0.1521 -0.00723 -0.38 -0.6221 -0.9903 3031926 ChemDiv3_010024 O=C(N1CCOCC1)c2ccc3C(=O)N(Cc4ccco4)C(=O)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H15 compound treatment 0.1319 -0.023 -0.84 0.1384 -0.0209 -1.1 -1.3654 -0.9911 3031927 ChemDiv3_010025 CC(C)NC(=O)c1ccc2c(Cl)c3CCCCc3nc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H16 compound treatment 0.1372 -0.0177 -0.64 0.1454 -0.0139 -0.73 -0.9702 -0.998 3031928 ChemDiv3_010026 COc1cc(OC)c(NC2N(Cc3cccs3)C(=O)c4cccnc24)cc1Cl 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H17 compound treatment 0.1271 -0.0278 -1.01 0.135 -0.0243 -1.27 -1.6144 -0.9934 3031930 ChemDiv3_010027 Clc1c2CCCCc2nc3cc(ccc13)C(=O)NCCN4CCN(Cc5ccccc5)CC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H18 compound treatment 0.1868 0.0319 1.16 0.196 0.0367 1.92 2.176 0.9706 3123023 ChemDiv3_010028 CC(C)NC(=S)N1CCN(CC1)c2ccc(nn2)N3CCOCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H19 compound treatment 0.2156 0.0607 2.2 0.214 0.0547 2.86 3.5815 0.9916 3031931 ChemDiv3_010029 CC(C)N(Cc1nc(no1)c2ccccc2)C(=O)CCc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H20 compound treatment 0.1186 -0.0363 -1.32 0.1405 -0.0188 -0.99 -1.629 -0.9897 3123024 ChemDiv3_010030 COC(=O)c1c(N)onc1c2ccc(Br)cc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H21 compound treatment 0.1505 -0.00442 -0.16 0.1559 -0.00343 -0.18 -0.2401 -0.9984 3031933 ChemDiv3_010031 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N(C)CCC#N 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H22 compound treatment 0.1553 3.84E-4 0.01 0.1719 0.0126 0.66 0.4753 0.7219 3123202 ChemDiv3_010032 COc1cc(NC2N(C(=O)c3ccccc23)c4cc(C)ccn4)cc(OC)c1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H23 mock treatment 0.1253 -0.0296 -1.07 0.1347 -0.0246 -1.29 -1.6717 -0.9959 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 H24 mock treatment 0.1265 -0.0284 -1.03 0.1271 -0.0322 -1.69 -1.9223 -0.9721 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I01 compound treatment 0.1554 4.84E-4 0.02 0.1647 0.00537 0.28 0.2114 0.7498 3123203 ChemDiv3_010033 CCCN(C(=O)COc1cc(=O)n(C)c2ccccc12)c3ccccc3C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I02 compound treatment 0.1431 -0.0118 -0.43 0.1478 -0.0115 -0.6 -0.7299 -0.986 3031936 ChemDiv3_010034 CCn1c(=O)cc(SCC(=O)NCc2cccs2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I03 compound treatment 0.1564 0.00148 0.05 0.1488 -0.0105 -0.55 -0.3515 -0.6349 3123204 ChemDiv3_010035 CCn1c(=O)cc(OCC(=O)N2CCCC2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I04 compound treatment 0.1715 0.0166 0.6 0.1796 0.0203 1.06 1.1762 0.9639 3031938 ChemDiv3_010036 COc1ccc2oc(=O)c(cc2c1)S(=O)(=O)c3ccc(cc3)C(C)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I05 compound treatment 0.1625 0.00758 0.28 0.1673 0.00797 0.42 0.4899 0.9796 3123205 ChemDiv3_010037 CCOc1ccc(CNC(=O)COc2cc(=O)n(CC)c3ccccc23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I06 compound treatment 0.1552 2.84E-4 0.01 0.1685 0.00917 0.48 0.3469 0.7221 3031940 ChemDiv3_010038 CCC1CCCCN1CCCNC(=O)c2cc3CSCc3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I07 compound treatment 0.1542 -7.16E-4 -0.03 0.1472 -0.0121 -0.63 -0.4672 -0.7354 3123206 ChemDiv3_010039 Fc1ccccc1N2CCN(CCNC(=O)C3CCCN(C3)S(=O)(=O)c4c[nH]cn4)CC2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I08 compound treatment 0.1675 0.0126 0.46 0.1766 0.0173 0.9 0.9624 0.95 1469954 ChemDiv3_010040 NCCC1(CC2CC3C1)CC(C2)(C3)C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I09 compound treatment 0.1473 -0.00762 -0.28 0.1481 -0.0112 -0.59 -0.611 -0.9408 3123207 ChemDiv3_010041 CC1Cc2ccccc2N1C(=O)C3CCCN3S(=O)(=O)c4cccc5nsnc45 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I10 compound treatment 0.1571 0.00218 0.08 0.1513 -0.00803 -0.42 -0.241 -0.5637 3031944 ChemDiv3_010042 COc1ccc(cc1)c2cc([nH]n2)C(=O)N3CCC4(CC3)OCCO4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I11 compound treatment 0.1588 0.00388 0.14 0.1502 -0.00913 -0.48 -0.2381 -0.478 3123208 ChemDiv3_010043 O=C(NCCc1ccccc1)[C@H](N2Cc3ccccc3C2=O)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I12 compound treatment 0.1565 0.00158 0.06 0.1601 7.74E-4 0.04 0.0693 0.9853 3031945 ChemDiv3_010044 Cn1c(SCC(=O)NCc2ccco2)nnc1c3c[nH]c4ccccc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I13 compound treatment 0.2995 0.145 5.25 0.3865 0.227 11.89 12.1204 0.9324 3123209 ChemDiv3_010045 O=C(NC1CCCC1)[C@H](CSCc2ccccc2)N3Cc4ccccc4C3=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I14 compound treatment 0.156 0.00108 0.04 0.1425 -0.0168 -0.88 -0.595 -0.6748 3031947 ChemDiv3_010046 CCSc1nnc(c2c[nH]c3ccccc23)n1CCOC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I15 compound treatment 0.1543 -6.16E-4 -0.02 0.1661 0.00677 0.35 0.235 0.6612 3123210 ChemDiv3_010047 Cc1nc2cc(nn2c(C)c1CCC(=O)N3CCCC3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I16 compound treatment 0.1389 -0.016 -0.58 0.1459 -0.0134 -0.7 -0.9081 -0.9956 3123211 ChemDiv3_010048 Clc1nc2ccccc2c3sc(cc13)C(=O)N4CCC5(CC4)OCCO5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I17 compound treatment 0.2448 0.0899 3.26 0.2773 0.118 6.18 6.6741 0.9555 3031949 ChemDiv3_010049 COc1ccc(c2cc3nc(C)c(CCC(=O)NCc4ccc5OCOc5c4)c(C)n3n2)c(OC)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I18 compound treatment 0.1761 0.0212 0.77 0.1937 0.0344 1.8 1.8162 0.9281 3123212 ChemDiv3_010050 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)Nc4cnc5ccccc5c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I19 compound treatment 0.1246 -0.0303 -1.1 0.1334 -0.0259 -1.36 -1.7378 -0.9946 3030807 ChemDiv3_010051 Cc1nn(c2ccc(C)c(C)c2)c3nc(C)c(CCC(=O)NCC4CCN(C4)C5CCCC5)c(C)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I20 compound treatment 0.1393 -0.0156 -0.57 0.1437 -0.0156 -0.82 -0.9792 -0.9839 3030808 ChemDiv3_010052 CC1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I21 compound treatment 0.1656 0.0107 0.39 0.18 0.0207 1.08 1.0395 0.9042 3030810 ChemDiv3_010053 COc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3n(C)c(=O)oc3c2)C(C)C)c(OC)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I22 compound treatment 0.151 -0.00392 -0.14 0.1619 0.00257 0.13 -0.0052 -0.0266 3030811 ChemDiv3_010054 CCC(C)NC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I23 mock treatment 0.1698 0.0149 0.54 0.163 0.00367 0.19 0.518 0.9033 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 I24 mock treatment 0.1653 0.0104 0.38 0.1751 0.0158 0.83 0.8505 0.9369 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J01 compound treatment 0.5866 0.432 15.67 0.5467 0.387 20.28 25.4195 0.9919 3030813 ChemDiv3_010055 CCN(C(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1)c4ccc(CC)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J02 compound treatment 0.149 -0.00592 -0.21 0.1446 -0.0147 -0.77 -0.6969 -0.8709 3123213 ChemDiv3_010056 FC(F)(F)c1nc2ccccc2n(CC(=O)N3CCc4ccccc34)c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J03 compound treatment 0.7183 0.563 20.45 0.6979 0.539 28.19 34.3969 0.9876 3030815 ChemDiv3_010057 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(Cc4ccccc4)C(C)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J04 compound treatment 0.152 -0.00292 -0.11 0.1428 -0.0165 -0.87 -0.6866 -0.7877 3123214 ChemDiv3_010058 O=C(CCn1c(=S)oc2ccccc12)N3CCn4c(C3)nc5ccccc45 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J05 compound treatment 0.1747 0.0198 0.72 0.1788 0.0195 1.02 1.2287 0.9853 3123215 ChemDiv3_010059 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NCCCN4CCCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J06 compound treatment 0.1557 7.84E-4 0.03 0.1559 -0.00343 -0.18 -0.1067 -0.5875 3030817 ChemDiv3_010060 CCOC(=O)N1CCN(CC(O)c2ccc3N(CCc3c2)C(=O)C)CC1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J07 compound treatment 0.1491 -0.00582 -0.21 0.1484 -0.0109 -0.57 -0.5537 -0.9082 3123216 ChemDiv3_010061 CC1CCCCN1CCNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J08 compound treatment 0.1515 -0.00342 -0.12 0.162 0.00267 0.14 0.0113 0.0606 3123217 ChemDiv3_010062 CC(NC(=O)c1ccncc1)C(N2CCN(Cc3ccccc3)CC2)c4cccs4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J09 compound treatment 0.15 -0.00492 -0.18 0.168 0.00867 0.45 0.1949 0.3995 3030820 ChemDiv3_010063 CCCN1C(O)c2ccc(cc2C1=O)C(=O)NC3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J10 compound treatment 0.1521 -0.00282 -0.1 0.1636 0.00427 0.22 0.086 0.3494 3123218 ChemDiv3_010064 COc1ccc(cc1)c2nc(SCC(=O)N)c3c(=O)n(C)c(=O)n(C)c3n2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J11 compound treatment 0.1406 -0.0143 -0.52 0.1607 0.00137 0.07 -0.3166 -0.6035 3030822 ChemDiv3_010065 CCOC(=O)N1CCN(CC1)C(=O)CN(C)S(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J12 compound treatment 0.1529 -0.00202 -0.07 0.1643 0.00497 0.26 0.1324 0.4895 3123219 ChemDiv3_010066 Cc1[nH]c(nc1C(=O)O)c2ccc3OCOc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J13 compound treatment 0.1574 0.00248 0.09 0.1603 9.74E-4 0.05 0.0998 0.9636 3123220 ChemDiv3_010067 COc1ccc(CCNC(=O)c2ccc3c(SCC(=O)O)c4CCCCc4nc3c2)cc1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J14 compound treatment 0.8392 0.684 24.84 0.8305 0.671 35.14 42.4085 0.9856 3030825 ChemDiv3_010068 O=C1N(Cc2ccccc2)Cc3ccncc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J15 compound treatment 0.4265 0.272 9.86 0.342 0.183 9.56 13.7328 0.9999 3030826 ChemDiv3_010069 Clc1c2CCCCc2nc3cc(ccc13)C(=O)NCC4COc5ccccc5O4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J16 compound treatment 0.1355 -0.0194 -0.7 0.1653 0.00597 0.31 -0.2772 -0.3595 3123221 ChemDiv3_010070 OCc1nccnc1C(=O)Nc2ccc(Cl)cc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J17 compound treatment 0.2676 0.113 4.09 0.2908 0.131 6.88 7.7591 0.9691 3123222 ChemDiv3_010071 Clc1ccccc1CNC(=O)c2ccc3c(Cl)c4CCCCc4nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J18 compound treatment 0.1511 -0.00382 -0.14 0.1532 -0.00613 -0.32 -0.3247 -0.9295 3030830 ChemDiv3_010072 Clc1ccc(nn1)N2CCN(CC2)C(=O)c3cc4ccccn4n3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J19 compound treatment 0.3129 0.158 5.73 0.3079 0.149 7.78 9.5548 0.9888 3123223 ChemDiv3_010073 CC(C)N(Cc1nc(no1)c2ccc(C)cc2)C(=O)C(c3ccccc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J20 compound treatment 0.1526 -0.00232 -0.08 0.1489 -0.0104 -0.55 -0.4454 -0.8065 1113344 ChemDiv3_010074 Clc1ccc(cc1)N2C(=O)c3ccccc3C2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J21 compound treatment 0.1626 0.00768 0.28 0.1642 0.00487 0.26 0.3777 0.999 3123224 ChemDiv3_010075 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J22 compound treatment 0.1479 -0.00702 -0.25 0.1418 -0.0175 -0.92 -0.8288 -0.8705 3030833 ChemDiv3_010076 COc1ccc(Cn2c(CCC(=O)NCc3ccccc3)nc4cccnc24)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J23 mock treatment 0.1526 -0.00232 -0.08 0.1782 0.0189 0.99 0.6392 0.6446 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 J24 mock treatment 0.1681 0.0132 0.48 0.159 -3.26E-4 -0.02 0.3263 0.6815 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K01 compound treatment 0.1324 -0.0225 -0.82 0.1384 -0.0209 -1.1 -1.3525 -0.9896 3123225 ChemDiv3_010077 Cn1c(=O)cc(OCC(=O)NC2CCN(Cc3ccccc3)CC2)c4ccccc14 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K02 compound treatment 0.1778 0.0229 0.83 0.1814 0.0221 1.16 1.4045 0.9869 3030888 ChemDiv3_010078 CCn1c(=O)cc(SCC(=O)NC2CCCc3ccccc23)c4ccccc14 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K03 compound treatment 0.1423 -0.0126 -0.46 0.1631 0.00377 0.2 -0.1841 -0.3691 3030889 ChemDiv3_010079 CCn1c(=O)cc(OCC(=O)N2CCCCC2C)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K04 compound treatment 0.1691 0.0142 0.51 0.1786 0.0193 1.01 1.0775 0.9512 3030890 ChemDiv3_010080 COc1cccc2cc(c(=O)oc12)S(=O)(=O)c3ccc(Cl)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K05 compound treatment 0.1488 -0.00612 -0.22 0.1543 -0.00503 -0.26 -0.343 -0.9964 3030892 ChemDiv3_010081 Cn1c(=O)cc(OCCCC(=O)NC2CCCCC2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K06 compound treatment 0.1506 -0.00432 -0.16 0.169 0.00967 0.51 0.2473 0.4666 3030893 ChemDiv3_010082 Fc1ccc(cc1)c2cc(COCC(=O)Nc3ccc(F)cc3F)no2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K07 compound treatment 0.1658 0.0109 0.4 0.1695 0.0102 0.53 0.656 0.9892 3030895 ChemDiv3_010083 CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)N3CCN(C(C)C3)c4cccc(C)c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K08 compound treatment 0.1574 0.00248 0.09 0.1686 0.00927 0.49 0.4071 0.8243 3123226 ChemDiv3_010084 O=C1CCCN1CC2(CC3CC4CC(C3)C2)C4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K09 compound treatment 0.1459 -0.00902 -0.33 0.1492 -0.0101 -0.53 -0.6062 -0.9731 3030897 ChemDiv3_010085 CC(=O)Nc1ccc(NC(=O)C2CCCN2S(=O)(=O)c3cccc4nsnc34)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K10 compound treatment 0.149 -0.00592 -0.21 0.1535 -0.00583 -0.3 -0.3675 -0.9853 3123227 ChemDiv3_010086 COc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3cc(n[nH]3)c4ccccc4OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K11 compound treatment 0.1532 -0.00172 -0.06 0.1667 0.00737 0.39 0.2289 0.5855 3123228 ChemDiv3_010087 O=C([C@H](N1Cc2ccccc2C1=O)c3ccccc3)N4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K12 compound treatment 0.1361 -0.0188 -0.68 0.1685 0.00917 0.48 -0.1433 -0.1717 3030900 ChemDiv3_010088 Cc1cccc(CSc2nnc(c3c[nH]c4ccccc34)n2C)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K13 compound treatment 0.6205 0.466 16.9 0.7607 0.601 31.48 34.2114 0.9575 3123229 ChemDiv3_010089 COc1ccccc1NC(=O)[C@H](CSCc2ccccc2)N3Cc4ccccc4C3=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K14 compound treatment 0.15 -0.00492 -0.18 0.1485 -0.0108 -0.57 -0.5269 -0.8868 3030901 ChemDiv3_010090 CCSc1nnc(c2c[nH]c3ccccc23)n1c4cccc(OC)c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K15 compound treatment 0.1803 0.0254 0.92 0.1795 0.0202 1.06 1.3983 0.9977 3123406 ChemDiv3_010091 CCOC(=O)N1CCC(CC1)NC(=O)CCc2c(C)nc3c(c(C)nn3c2C)c4ccc(F)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K16 compound treatment 0.1307 -0.0242 -0.88 0.1561 -0.00323 -0.17 -0.7409 -0.8278 3030904 ChemDiv3_010092 Clc1nc2ccccc2c3sc(cc13)C(=O)NCCCN4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K17 compound treatment 0.2199 0.065 2.36 0.2211 0.0618 3.23 3.9547 0.988 3123407 ChemDiv3_010093 COc1ccc(c2cc3nc(C)c(CCC(=O)NC(C)c4cccs4)c(C)n3n2)c(OC)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K18 compound treatment 0.1625 0.00758 0.28 0.1645 0.00517 0.27 0.3862 1.0 3123408 ChemDiv3_010094 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NCC4CCCO4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K19 compound treatment 0.1477 -0.00722 -0.26 0.1558 -0.00353 -0.18 -0.3157 -0.9853 3030907 ChemDiv3_010095 Cc1nn(c2ccccc2)c3nc(cc(C)c13)C(=O)NN4CCOCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K20 compound treatment 0.1612 0.00628 0.23 0.1753 0.016 0.84 0.7526 0.8683 3123409 ChemDiv3_010096 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NCCc4ccc(Cl)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K21 compound treatment 0.1505 -0.00442 -0.16 0.1609 0.00157 0.08 -0.0551 -0.3055 3030909 ChemDiv3_010097 Cc1ccc(C)c(c1)N2CCN(CC2)S(=O)(=O)c3ccc4N(CCc4c3)C(=O)CCC(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K22 compound treatment 0.1526 -0.00232 -0.08 0.1548 -0.00453 -0.24 -0.227 -0.9028 3123410 ChemDiv3_010098 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCC4CCCO4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K23 mock treatment 0.1552 2.84E-4 0.01 0.1738 0.0145 0.76 0.5431 0.7167 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 K24 mock treatment 0.1697 0.0148 0.54 0.1581 -0.00123 -0.06 0.3341 0.6181 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L01 compound treatment 0.2214 0.0665 2.41 0.204 0.0447 2.34 3.3602 0.9999 3123411 ChemDiv3_010099 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(C)c4cccc(c4)C(F)(F)F 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L02 compound treatment 0.1431 -0.0118 -0.43 0.1518 -0.00753 -0.39 -0.5819 -0.9991 3030911 ChemDiv3_010100 FC(F)(F)c1nc2ccccc2n(CC(=O)N3CCc4ccccc4C3)c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L03 compound treatment 0.1405 -0.0144 -0.52 0.1626 0.00327 0.17 -0.2488 -0.4519 3123412 ChemDiv3_010101 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(C)Cc4ccco4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L04 compound treatment 0.3315 0.177 6.41 0.371 0.212 11.08 12.368 0.9661 3030913 ChemDiv3_010102 CC(=O)OCC(=O)c1ccc2N(CCc2c1)C(=O)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L05 compound treatment 0.1847 0.0298 1.08 0.176 0.0167 0.87 1.3817 0.9944 3123413 ChemDiv3_010103 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)N(CC=C)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L06 compound treatment 0.1578 0.00288 0.1 0.1587 -6.26E-4 -0.03 0.0509 0.4637 3030974 ChemDiv3_010104 CC1CCCCN1S(=O)(=O)c2ccc3n(C)c(=O)oc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L07 compound treatment 0.2565 0.102 3.69 0.2912 0.132 6.9 7.489 0.9569 3123414 ChemDiv3_010105 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)N(Cc4ccco4)C5CCCCC5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L08 compound treatment 0.176 0.0211 0.77 0.1858 0.0265 1.39 1.5212 0.9608 3123415 ChemDiv3_010106 COc1ccc(cc1OC)C(=O)NC(C)C(N2CCN(CC2)c3ccccc3F)c4cccs4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L09 compound treatment 0.1423 -0.0126 -0.46 0.1555 -0.00383 -0.2 -0.4654 -0.9312 3030976 ChemDiv3_010107 CCCN1C(O)c2ccc(cc2C1=O)C(=O)NCc3cccs3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L10 compound treatment 0.1518 -0.00312 -0.11 0.166 0.00667 0.35 0.1671 0.455 3123416 ChemDiv3_010108 CCOC(=O)C(C)Sc1nc(nc2n(C)c(=O)n(C)c(=O)c12)c3ccc(OC)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L11 compound treatment 0.141 -0.0139 -0.51 0.1498 -0.00953 -0.5 -0.7098 -1.0 3030977 ChemDiv3_010109 CN(CC(=O)NCc1ccccc1)S(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L12 compound treatment 0.1289 -0.026 -0.94 0.1478 -0.0115 -0.6 -1.0944 -0.9766 3123417 ChemDiv3_010110 O=C1N(Cc2ccccc2)C(Nc3ccccc3)c4ccccc14 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L13 compound treatment 0.1445 -0.0104 -0.38 0.1672 0.00787 0.41 0.0241 0.0432 3123418 ChemDiv3_010111 OC(=O)CSc1c2CCCCc2nc3cc(ccc13)C(=O)NCc4cccs4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L14 compound treatment 0.1638 0.00888 0.32 0.1842 0.0249 1.3 1.1488 0.8564 3030979 ChemDiv3_010112 Cc1cc(NC2N(C3CCCCC3)C(=O)c4cccnc24)ccc1Br 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L15 compound treatment 0.1346 -0.0203 -0.74 0.1565 -0.00283 -0.15 -0.626 -0.8324 3123419 ChemDiv3_010113 Clc1c2CCCCc2nc3cc(ccc13)C(=O)NCCCN4CCCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L16 compound treatment 0.1433 -0.0116 -0.42 0.1666 0.00727 0.38 -0.0289 -0.0508 3030982 ChemDiv3_010114 CCc1ccc(cc1)N2C(=O)c3ccncc3C2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L17 compound treatment 0.1546 -3.16E-4 -0.01 0.18 0.0207 1.08 0.7572 0.6996 3123420 ChemDiv3_010115 CCCN(CCC)C(=O)c1ccc2c(Cl)c3CCCCc3nc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L18 compound treatment 0.1849 0.03 1.09 0.1971 0.0378 1.98 2.1679 0.9604 3030984 ChemDiv3_010116 Cc1cccc(c1)C(=O)N2CCN(CC2)c3ccc(nn3)N4CCOCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L19 compound treatment 0.1376 -0.0173 -0.63 0.1601 7.74E-4 0.04 -0.4158 -0.6601 3123421 ChemDiv3_010117 CC(C)N(Cc1nc(no1)c2ccccc2)C(=O)C(C)(C)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L20 compound treatment 0.1761 0.0212 0.77 0.2121 0.0528 2.76 2.4973 0.8708 3123422 ChemDiv3_010118 COc1ccc(NC2N(C(=O)c3ccccc23)c4ccc(Cl)cc4)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L21 compound treatment 0.1519 -0.00302 -0.11 0.1519 -0.00743 -0.39 -0.3523 -0.8723 3030986 ChemDiv3_010119 CCCNS(=O)(=O)c1ccc2n(CC(=O)OCC)c(=O)oc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L22 compound treatment 0.2078 0.0529 1.92 0.2549 0.0956 5.0 4.8953 0.9135 3123423 ChemDiv3_010120 Cc1[nH]c2ccccc2c1C3=CCN(CC3)S(=O)(=O)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L23 mock treatment 0.16 0.00508 0.18 0.1789 0.0196 1.02 0.8551 0.8212 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 L24 mock treatment 0.1485 -0.00642 -0.23 0.1524 -0.00693 -0.36 -0.421 -0.9771 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M01 compound treatment 0.1427 -0.0122 -0.44 0.144 -0.0153 -0.8 -0.8809 -0.9609 3030988 ChemDiv3_010121 CCc1cccc(NC(=O)COc2cc(=O)n(C)c3ccccc23)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M02 compound treatment 0.3073 0.152 5.53 0.3292 0.17 8.89 10.1995 0.9739 3123424 ChemDiv3_010122 CCn1c(=O)cc(SCC(=O)NCC2(CCCC2)c3ccccc3)c4ccccc14 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M03 compound treatment 0.1414 -0.0135 -0.49 0.1442 -0.0151 -0.79 -0.9068 -0.9735 3030991 ChemDiv3_010123 CCn1c(=O)cc(OCC(=O)NCCCN2CCOCC2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M04 compound treatment 0.1632 0.00828 0.3 0.1591 -2.26E-4 -0.01 0.2043 0.6788 3123425 ChemDiv3_010124 COc1ccc(OC)c(c1)S(=O)(=O)c2cc3ccccc3oc2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M05 compound treatment 0.1321 -0.0228 -0.83 0.1433 -0.016 -0.84 -1.1788 -1.0 3123426 ChemDiv3_010125 Cn1c(=O)cc(OCCCC(=O)N2CCCCCC2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M06 compound treatment 0.1443 -0.0106 -0.39 0.1466 -0.0127 -0.67 -0.7435 -0.9661 3031061 ChemDiv3_010126 Fc1ccc(cc1)c2cc(COCC(=O)NCC3CCCO3)no2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M07 compound treatment 0.2104 0.0555 2.01 0.2242 0.0649 3.4 3.8256 0.9689 3031062 ChemDiv3_010127 CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)Nc3ccc(cc3)C(C)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M08 compound treatment 0.1429 -0.012 -0.44 0.1511 -0.00823 -0.43 -0.6129 -1.0 3031063 ChemDiv3_010128 O=C1CCCN1CCC2(CC3CC4CC(C3)C2)C4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M09 compound treatment 0.1646 0.00968 0.35 0.1489 -0.0104 -0.55 -0.1374 -0.2116 3031064 ChemDiv3_010129 CCCN(C(=O)C1CCCN1S(=O)(=O)c2cccc3nsnc23)c4ccc(cc4)C(C)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M10 compound treatment 0.1564 0.00148 0.05 0.1584 -9.26E-4 -0.05 0.0038 0.0528 3031066 ChemDiv3_010130 COc1cccc(c1)c2cc([nH]n2)C(=O)NC3CC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M11 compound treatment 0.3048 0.15 5.44 0.3818 0.222 11.65 12.0825 0.9399 3031067 ChemDiv3_010131 Fc1cccc(NC(=O)[C@H](Cc2ccccc2)N3Cc4ccccc4C3=O)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M12 compound treatment 0.1648 0.00988 0.36 0.1521 -0.00723 -0.38 -0.0138 -0.0264 3123427 ChemDiv3_010132 COC(=O)c1ccc(CSc2nnc(c3c[nH]c4ccccc34)n2C)o1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M13 compound treatment 0.6018 0.447 16.22 0.5684 0.409 21.42 26.613 0.9906 3031069 ChemDiv3_010133 Fc1ccc(CNC(=O)[C@H](CSCc2ccccc2)N3Cc4ccccc4C3=O)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M14 compound treatment 0.1413 -0.0136 -0.49 0.158 -0.00133 -0.07 -0.3985 -0.7986 3123428 ChemDiv3_010134 COC(=O)C(C)Sc1nnc(c2c[nH]c3ccccc23)n1c4ccc(OC)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M15 compound treatment 0.1324 -0.0225 -0.82 0.1438 -0.0155 -0.81 -1.1526 -1.0 3123429 ChemDiv3_010135 CN(C(=O)CCc1c(C)nc2c(c(C)nn2c1C)c3ccc(F)cc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M16 compound treatment 0.1456 -0.00932 -0.34 0.1634 0.00407 0.21 -0.0883 -0.2208 3031072 ChemDiv3_010136 CN(C(=O)c1cc2c(Cl)nc3ccccc3c2s1)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M17 compound treatment 0.1705 0.0156 0.57 0.1662 0.00687 0.36 0.6545 0.9762 3123430 ChemDiv3_010137 COc1ccc(c2cc3nc(C)c(CCC(=O)Nc4ccccc4C(=O)N)c(C)n3n2)c(OC)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M18 compound treatment 0.1485 -0.00642 -0.23 0.1586 -7.26E-4 -0.04 -0.1915 -0.8117 3031073 ChemDiv3_010138 CCN1CCCC1CNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M19 compound treatment 0.2008 0.0459 1.67 0.2296 0.0703 3.68 3.7791 0.9358 3123431 ChemDiv3_010139 CCOC(=O)C1=C(CN2CCc3ccccc23)NC(=O)NC1c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M20 compound treatment 0.1538 -0.00112 -0.04 0.1494 -0.00993 -0.52 -0.3961 -0.7599 3031076 ChemDiv3_010140 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NC4CC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M21 compound treatment 0.1476 -0.00732 -0.27 0.1631 0.00377 0.2 -0.0481 -0.1452 3123432 ChemDiv3_010141 COc1ccccc1NS(=O)(=O)c2ccc3N(CCc3c2)C(=O)CCC(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M22 compound treatment 0.1485 -0.00642 -0.23 0.1448 -0.0145 -0.76 -0.7024 -0.8832 3120367 ChemDiv3_010142 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCCN(C)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M23 mock treatment 0.1627 0.00778 0.28 0.1538 -0.00553 -0.29 -0.0048 -0.0117 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 M24 mock treatment 0.1549 -1.56E-5 0.0 0.146 -0.0133 -0.7 -0.4937 -0.7077 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N01 compound treatment 0.1396 -0.0153 -0.56 0.1386 -0.0207 -1.09 -1.1603 -0.9518 3031078 ChemDiv3_010143 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCc4cccs4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N02 compound treatment 0.1566 0.00168 0.06 0.1625 0.00317 0.17 0.1607 0.9078 3120368 ChemDiv3_010144 FC(F)(F)c1nc2ccccc2n(CC(=O)NCc3ccccc3)c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N03 compound treatment 0.1433 -0.0116 -0.42 0.151 -0.00833 -0.44 -0.6063 -0.9999 3031080 ChemDiv3_010145 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCCc4ccsc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N04 compound treatment 0.1581 0.00318 0.12 0.2038 0.0445 2.33 1.7281 0.7413 3030865 ChemDiv3_010146 S=C(NCc1ccccc1)N2CCn3c(C2)nc4ccccc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N05 compound treatment 0.2147 0.0598 2.17 0.1914 0.0321 1.68 2.7218 0.992 3030868 ChemDiv3_010147 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NCc4cccs4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N06 compound treatment 0.1551 1.84E-4 0.01 0.1574 -0.00193 -0.1 -0.0666 -0.6587 3030932 ChemDiv3_010148 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCc3ccco3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N07 compound treatment 0.2299 0.075 2.72 0.2359 0.0766 4.01 4.7592 0.9822 3030934 ChemDiv3_010149 CCCCN(Cc1ccco1)C(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N08 compound treatment 0.1648 0.00988 0.36 0.1677 0.00837 0.44 0.5637 0.9951 3030937 ChemDiv3_010150 COc1ccc(cc1)N2CCN(CC2)C(C(C)NC(=O)c3ccccc3OC)c4cccs4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N09 compound treatment 0.1322 -0.0227 -0.82 0.141 -0.0183 -0.96 -1.2614 -0.9972 3030939 ChemDiv3_010151 CC1CCCN(C1)C(=O)C(Cc2ccccc2)NS(=O)(=O)c3ccc4NC(=O)CCc4c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N10 compound treatment 0.1523 -0.00262 -0.09 0.1663 0.00697 0.37 0.191 0.5064 3030941 ChemDiv3_010152 CCOC(=O)C(C)(C)Sc1nc(nc2n(C)c(=O)n(C)c(=O)c12)c3ccc(F)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N11 compound treatment 0.1047 -0.0502 -1.82 0.1108 -0.0485 -2.54 -3.0852 -0.9867 3030943 ChemDiv3_010153 OC(=O)CSc1c2CCCCc2nc3cc(ccc13)C(=O)Nc4cccc(c4)C(F)(F)F 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N12 compound treatment 0.1962 0.0413 1.5 0.2253 0.066 3.45 3.5018 0.9301 3120369 ChemDiv3_010154 CCN(CC)S(=O)(=O)c1ccc(NC2N(Cc3ccccc3)C(=O)c4ccccc24)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N13 compound treatment 0.1988 0.0439 1.59 0.2066 0.0473 2.47 2.8763 0.9773 3120370 ChemDiv3_010155 Clc1c2CCCCc2nc3cc(ccc13)C(=O)NC4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N14 compound treatment 0.1502 -0.00472 -0.17 0.158 -0.00133 -0.07 -0.1701 -0.921 1681444 ChemDiv3_010156 Cc1ccc(NC(=O)c2nccnc2C(=O)O)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N15 compound treatment 0.2578 0.103 3.73 0.2845 0.125 6.55 7.2743 0.9645 3120371 ChemDiv3_010157 CN(C(=O)c1ccc2c(Cl)c3CCCCc3nc2c1)c4ccc(Cl)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N16 compound treatment 0.1532 -0.00172 -0.06 0.1565 -0.00283 -0.15 -0.1486 -0.9261 1027433 ChemDiv3_010158 OC(=O)c1ccnc(Cl)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N17 compound treatment 0.1345 -0.0204 -0.74 0.1444 -0.0149 -0.78 -1.0765 -0.9996 3030950 ChemDiv3_010159 COC(CNC(=O)c1ccc2c(Cl)c3CCCCc3nc2c1)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N18 compound treatment 2.2491 2.09 76.02 2.2119 2.05 107.45 129.732 0.9856 3120372 ChemDiv3_010160 CC1CCN(CC1)c2cc(C)c3c(O)cccc3n2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N19 compound treatment 0.6432 0.488 17.72 0.7217 0.562 29.44 33.3503 0.9705 3031012 ChemDiv3_010161 CC(C)N(Cc1nc(no1)c2cccc(C)c2)C(=O)/C=C/c3ccccc3Cl 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N20 compound treatment 0.4031 0.248 9.01 0.5597 0.4 20.96 21.1909 0.9289 3031014 ChemDiv3_010162 CCOC(=O)c1ccc(NC2CCCc3c2[nH]c4ccc(C)cc34)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N21 compound treatment 0.1521 -0.00282 -0.1 0.1676 0.00827 0.43 0.234 0.5258 3031016 ChemDiv3_010163 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCC3CCCO3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N22 compound treatment 0.1695 0.0146 0.53 0.1702 0.0109 0.57 0.7769 0.9993 3031018 ChemDiv3_010164 CCn1c(C)c(C2=CCN(CC2)S(=O)(=O)c3ccccc3)c4ccccc14 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N23 mock treatment 0.1457 -0.00922 -0.33 0.1544 -0.00493 -0.26 -0.4189 -0.9917 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 N24 mock treatment 0.1491 -0.00582 -0.21 0.1534 -0.00593 -0.31 -0.3686 -0.9824 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O01 compound treatment 0.1528 -0.00212 -0.08 0.1668 0.00747 0.39 0.2224 0.5577 3031020 ChemDiv3_010165 CC(CCc1ccccc1)NC(=O)COc2cc(=O)n(C)c3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O02 compound treatment 0.1397 -0.0152 -0.55 0.1549 -0.00443 -0.23 -0.5544 -0.9256 3031023 ChemDiv3_010166 CCn1c(=O)cc(SCC(=O)NC2CCCC2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O03 compound treatment 0.1461 -0.00882 -0.32 0.1409 -0.0184 -0.96 -0.9083 -0.8938 3120373 ChemDiv3_010167 CCN(CC)C(=O)COc1cc(=O)n(CC)c2ccccc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O04 compound treatment 0.4775 0.323 11.71 0.9442 0.785 41.09 37.3337 0.8738 3120374 ChemDiv3_010168 CCN(CC)c1ccc2cc(c(=O)oc2c1)S(=O)(=O)c3ccc(Cl)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O05 compound treatment 0.2065 0.0516 1.87 0.2113 0.052 2.72 3.248 0.9834 3031029 ChemDiv3_010169 Cn1c(=O)cc(OCCCC(=O)NCC2(CCCC2)c3ccccc3)c4ccccc14 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O06 compound treatment 0.1284 -0.0265 -0.96 0.1364 -0.0229 -1.2 -1.5292 -0.994 3120375 ChemDiv3_010170 Fc1ccc(cc1)c2cc(COCC(=O)NCc3cccs3)no2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O07 compound treatment 0.1381 -0.0168 -0.61 0.1576 -0.00173 -0.09 -0.4955 -0.803 3120376 ChemDiv3_010171 CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NC3CCCC(C)C3C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O08 compound treatment 0.1619 0.00698 0.25 0.182 0.0227 1.19 1.0186 0.8392 3031033 ChemDiv3_010172 Cc1ccc(cc1)c2cc3C(=O)CC(C)(C)Cc3n2c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O09 compound treatment 0.1363 -0.0186 -0.68 0.1492 -0.0101 -0.53 -0.8526 -0.9928 3120377 ChemDiv3_010173 CN(Cc1ccco1)C(=O)C2CCCN2S(=O)(=O)c3cccc4nsnc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O10 compound treatment 0.4614 0.306 11.12 0.4962 0.337 17.64 20.3367 0.9753 3031082 ChemDiv3_010174 COc1cccc(c1)c2cc([nH]n2)C(=O)N3CCN(CC3)c4cc(C)ccc4C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O11 compound treatment 0.4396 0.285 10.33 0.5088 0.349 18.3 20.2436 0.9634 3031084 ChemDiv3_010175 O=C([C@H](Cc1ccccc1)N2Cc3ccccc3C2=O)N4CCN(CC4)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O12 compound treatment 0.1487 -0.00622 -0.23 0.1658 0.00647 0.34 0.0801 0.1968 3031086 ChemDiv3_010176 CCC(Sc1nnc(c2c[nH]c3ccccc23)n1C)C(=O)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O13 compound treatment 0.1193 -0.0356 -1.29 0.1327 -0.0266 -1.39 -1.8998 -0.9993 3031088 ChemDiv3_010177 O=C(NCc1ccco1)[C@H](Cc2ccccc2)N3Cc4ccccc4C3=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O14 compound treatment 0.2543 0.0994 3.61 0.2863 0.127 6.65 7.2511 0.9588 3031089 ChemDiv3_010178 CN(C1CCCCC1)C(=O)c2cc3c(Cl)nc4ccccc4c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O15 compound treatment 0.1472 -0.00772 -0.28 0.1663 0.00697 0.37 0.0601 0.1307 3031092 ChemDiv3_010179 COc1ccc(NC(=O)CCc2c(C)nc3cc(nn3c2C)c4ccc(Cl)cc4)c(OC)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O16 compound treatment 0.1134 -0.0415 -1.51 0.1131 -0.0462 -2.42 -2.7767 -0.974 3120378 ChemDiv3_010180 Clc1nc2ccccc2c3sc(cc13)C(=O)NC4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O17 compound treatment 0.1805 0.0256 0.93 0.1982 0.0389 2.04 2.0957 0.9368 3031095 ChemDiv3_010181 CN(C(=O)CCc1c(C)nc2ncnn2c1C)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O18 compound treatment 0.1397 -0.0152 -0.55 0.238 0.0787 4.12 2.5218 0.6069 3120379 ChemDiv3_010182 COc1ccc(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O19 compound treatment 0.1367 -0.0182 -0.66 0.1416 -0.0177 -0.93 -1.1237 -0.9862 3031097 ChemDiv3_010183 CCOC(=O)C1=C(CNc2cccnc2)NC(=O)NC1c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O20 compound treatment 0.2015 0.0466 1.69 0.2012 0.0419 2.19 2.7457 0.9918 3120380 ChemDiv3_010184 Cc1ccc(CNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O21 compound treatment 0.161 0.00608 0.22 0.1521 -0.00723 -0.38 -0.1113 -0.2541 3120381 ChemDiv3_010185 CCn1c(=O)cc(SCC(=O)N(C)Cc2ccccc2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O22 compound treatment 0.1568 0.00188 0.07 0.1574 -0.00193 -0.1 -0.0229 -0.1881 3031100 ChemDiv3_010186 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N4CCN(Cc5ccccc5)CC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O23 mock treatment 0.1587 0.00378 0.14 0.1764 0.0171 0.89 0.7292 0.8063 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 O24 mock treatment 0.1444 -0.0105 -0.38 0.1575 -0.00183 -0.1 -0.3375 -0.8577 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P01 compound treatment 0.1822 0.0273 0.99 0.187 0.0277 1.45 1.7247 0.9828 3120382 ChemDiv3_010187 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NC4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P02 compound treatment 0.1581 0.00318 0.12 0.1469 -0.0124 -0.65 -0.3782 -0.5725 3120383 ChemDiv3_010188 O=S(=O)(N1CCn2c(C1)nc3ccccc23)c4ccc(cc4)C5CCCCC5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P03 compound treatment 0.1713 0.0164 0.59 0.1943 0.035 1.83 1.7152 0.891 3031256 ChemDiv3_010189 CC(C)NC(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P04 compound treatment 0.4004 0.245 8.91 0.4201 0.261 13.65 15.954 0.9786 3031258 ChemDiv3_010190 CC1CCC(CC1)NC(=O)c2oc(=O)c3ccccc3c2c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P05 compound treatment 0.1685 0.0136 0.49 0.191 0.0317 1.66 1.5212 0.8793 3031260 ChemDiv3_010191 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NC4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P06 compound treatment 0.1349 -0.02 -0.73 0.1529 -0.00643 -0.34 -0.7516 -0.9388 3031261 ChemDiv3_010192 CCC(=O)NC(C)C(N1CCOCC1)c2cccs2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P07 compound treatment 0.1993 0.0444 1.61 0.2007 0.0414 2.17 2.6708 0.9894 3031263 ChemDiv3_010193 CCOc1ccc(CCNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P08 compound treatment 0.1544 -5.16E-4 -0.02 0.149 -0.0103 -0.54 -0.3955 -0.7312 3031266 ChemDiv3_010194 CC(NS(=O)(=O)c1ccc(Cl)cc1)C(N2CCN(C)CC2)c3cccs3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P09 compound treatment 0.1644 0.00948 0.34 0.1592 -1.26E-4 -0.01 0.2388 0.6935 3120384 ChemDiv3_010195 CCc1cccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c3ccc4NC(=O)CCc4c3)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P10 compound treatment 0.1871 0.0322 1.17 0.177 0.0177 0.93 1.4803 0.9933 3031270 ChemDiv3_010196 CC1CCN(CC1)C(=O)CSc2nc(nc3n(C)c(=O)n(C)c(=O)c23)c4ccco4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P11 compound treatment 0.1316 -0.0233 -0.85 0.1233 -0.036 -1.89 -1.932 -0.9346 3120385 ChemDiv3_010197 OC(=O)CSc1c2CCCCc2nc3cc(ccc13)C(=O)Nc4ccc(F)c(Cl)c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P12 compound treatment 0.1518 -0.00312 -0.11 0.1578 -0.00153 -0.08 -0.1364 -0.9855 3031337 ChemDiv3_010198 Clc1cccc(c1)C(=O)OC2N(Cc3ccccc3)C(=O)c4ccccc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P13 compound treatment 0.1366 -0.0183 -0.66 0.1316 -0.0277 -1.45 -1.4964 -0.9373 3031339 ChemDiv3_010199 CN(C1CCCCC1)C(=O)c2ccc3c(Cl)c4CCCCc4nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P14 compound treatment 0.1267 -0.0282 -1.02 0.13 -0.0293 -1.54 -1.8098 -0.9806 3031340 ChemDiv3_010200 OC(=O)[C@H](Cc1ccccc1)N2C(=O)c3ccncc3C2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P15 compound treatment 0.6673 0.512 18.6 0.6262 0.467 24.44 30.4337 0.9909 3031342 ChemDiv3_010201 CC(C)CCNC(=O)c1ccc2c(Cl)c3CCCCc3nc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P16 compound treatment 0.2052 0.0503 1.83 0.222 0.0627 3.28 3.6107 0.9617 3031345 ChemDiv3_010202 COc1ccc(CNC(=O)OCc2nccnc2C(=O)Nc3ccc(Br)cn3)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P17 compound treatment 0.2244 0.0695 2.52 0.2799 0.121 6.31 6.2468 0.919 3031346 ChemDiv3_010203 Clc1c2CCCCc2nc3cc(ccc13)C(=O)N4CCC(=CC4)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P18 compound treatment 0.1455 -0.00942 -0.34 0.1496 -0.00973 -0.51 -0.6017 -0.9812 3031348 ChemDiv3_010204 CN(Cc1ccccc1)c2cc(C)c3ccc(O)cc3n2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P19 compound treatment 0.2558 0.101 3.66 0.316 0.157 8.2 8.389 0.934 3120386 ChemDiv3_010205 Cc1cccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc23)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P20 compound treatment 0.1486 -0.00632 -0.23 0.1403 -0.019 -1.0 -0.8664 -0.8477 3120387 ChemDiv3_010206 CCOC(=O)c1ccc(NC2CCCc3c2n(C)c4ccc(C)cc34)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P21 compound treatment 0.1586 0.00368 0.13 0.1614 0.00207 0.11 0.1713 0.9947 3031355 ChemDiv3_010207 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCc3cccc(OC)c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P22 compound treatment 0.2042 0.0493 1.79 0.2037 0.0444 2.32 2.9076 0.9917 3120388 ChemDiv3_010208 Cc1[nH]c2ccccc2c1C3=CCN(CC3)S(=O)(=O)Cc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P23 mock treatment 0.1684 0.0135 0.49 0.1528 -0.00653 -0.34 0.1045 0.1751 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2029 P24 mock treatment 0.2032 0.0483 1.75 0.1376 -0.0217 -1.14 0.4351 0.2082 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A01 compound treatment 0.4125 0.261 9.49 0.4568 0.304 15.93 17.9737 0.9694 3033039 ChemDiv3_010561 CCCNC(=O)c1ccc2SCCN(Cc3ccc(F)cc3)c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A02 compound treatment 0.1431 -0.00793 -0.29 0.1507 -0.00185 -0.1 -0.272 -0.8955 3121774 ChemDiv3_010562 COC(CN(C)C(=O)c1cc2COc3ccccc3-c2s1)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A03 compound treatment 0.1501 -9.31E-4 -0.03 0.1575 0.00495 0.26 0.1594 0.6097 3033041 ChemDiv3_010563 CC1CC(C)CN(C1)C(=O)CC2Oc3ccccc3NC2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A04 compound treatment 0.1431 -0.00793 -0.29 0.152 -5.48E-4 -0.03 -0.2239 -0.7738 3121775 ChemDiv3_010564 CC1CCCCN1CCNc2ccc3nnc(c4ccc(F)cc4)n3n2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A05 compound treatment 0.1174 -0.0336 -1.22 0.121 -0.0315 -1.65 -2.031 -0.9889 3121776 ChemDiv3_010565 CC(NC(=O)Cn1ncc2ccsc2c1=O)C3(C[C@H]4C[C@@H]5C[C@H](C4)C3)C5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A06 compound treatment 0.3903 0.239 8.69 0.3949 0.242 12.69 15.1125 0.9829 3033043 ChemDiv3_010566 O=C1CC(Sc2ccccc2N1Cc3ccccc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A07 compound treatment 0.1674 0.0164 0.59 0.1905 0.038 1.99 1.825 0.8801 3121777 ChemDiv3_010567 CCc1ccccc1NC(=O)CSc2nc3CCCc3c(=O)[nH]2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A08 compound treatment 0.1509 -1.31E-4 0.0 0.1735 0.021 1.1 0.7722 0.704 3033045 ChemDiv3_010568 OC(=O)C1CC(=NO1)c2ccccc2O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A09 compound treatment 0.2092 0.0582 2.11 0.2067 0.0542 2.83 3.4976 0.9895 3121778 ChemDiv3_010569 CCOc1ccc(NC(=O)c2cc3sccc3n2Cc4ccc(C)cc4)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A10 compound treatment 0.1488 -0.00223 -0.08 0.1776 0.0251 1.31 0.8701 0.6622 3033100 ChemDiv3_010570 CCC(Sc1ncc(c(=O)[nH]1)S(=O)(=O)c2ccc(C)c(C)c2)C(=O)Nc3ccc(OC)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A11 compound treatment 0.1432 -0.00783 -0.28 0.1634 0.0109 0.57 0.2007 0.3159 3033101 ChemDiv3_010571 Cn1c(cc2sccc12)C(=O)NCCN3CCCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A12 compound treatment 0.1697 0.0187 0.68 0.1727 0.0202 1.05 1.2251 0.9771 3033102 ChemDiv3_010572 COc1ccccc1Nc2nc3c(nnn3c4ccccc24)S(=O)(=O)c5c(C)cc(C)cc5C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A13 compound treatment 0.1487 -0.00233 -0.08 0.1587 0.00615 0.32 0.1679 0.5042 3033104 ChemDiv3_010573 CCn1c(cc2sc(Cl)cc12)C(=O)N3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A14 compound treatment 0.1569 0.00587 0.21 0.1666 0.0141 0.74 0.6708 0.8759 3033105 ChemDiv3_010574 Cc1ccc(NC(=O)c2cnc3ccccn3c2=O)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A15 compound treatment 0.1493 -0.00173 -0.06 0.1558 0.00325 0.17 0.0759 0.4185 3033107 ChemDiv3_010575 ON1N(C(=O)Nc2ccccc12)c3nccs3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A16 compound treatment 0.7511 0.6 21.78 0.7699 0.617 32.32 38.2546 0.9816 3033108 ChemDiv3_010576 CCOC(=O)c1cc(c2ccc(C)cc2)n(CCC(=O)NC3CCCCCC3)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A17 compound treatment 0.182 0.031 1.12 0.2116 0.0591 3.09 2.9808 0.9062 3121779 ChemDiv3_010577 COC(=O)c1ccc2O/C(=C\c3cn(nc3c4ccccc4)c5ccccc5)/C(=O)c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A18 compound treatment 0.6656 0.515 18.68 0.5944 0.442 23.13 29.5635 0.9944 3033110 ChemDiv3_010578 Cc1cccc(COn2cccc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)c2=O)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A19 compound treatment 0.1554 0.00437 0.16 0.1567 0.00415 0.22 0.2658 0.988 3121780 ChemDiv3_010579 Cc1cc2ccccc2n1C(=O)c3cc4COc5cccc(C)c5-c4s3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A20 compound treatment 0.481 0.33 11.98 0.2764 0.124 6.48 13.0539 0.9585 3121781 ChemDiv3_010580 COc1ccc(Cn2c(SCc3cccc(c3)C(F)(F)F)nc4ncccc4c2=O)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A21 compound treatment 0.1433 -0.00773 -0.28 0.1409 -0.0116 -0.61 -0.6296 -0.938 3033113 ChemDiv3_010581 O=C(NCC1CCCO1)c2cc3COc4ccccc4-c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A22 compound treatment 0.2839 0.133 4.82 0.3468 0.194 10.17 10.601 0.9419 3121782 ChemDiv3_010582 Cc1ccc(cc1)C2CC(=NN2C(=O)CSc3ncnc4ccccc34)c5cccs5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A23 mock treatment 0.148 -0.00303 -0.11 0.148 -0.00455 -0.24 -0.2462 -0.9385 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 A24 mock treatment 0.1537 0.00267 0.1 0.1566 0.00405 0.21 0.2185 0.937 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B01 compound treatment 0.1094 -0.0416 -1.51 0.1455 -0.00705 -0.37 -1.3295 -0.8547 3033116 ChemDiv3_010583 Fc1ccc(NC(=O)Cn2c(=O)oc3cc(ccc23)S(=O)(=O)NCc4ccccc4)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B02 compound treatment 0.2124 0.0614 2.23 0.235 0.0825 4.32 4.6273 0.9526 3121783 ChemDiv3_010584 CC(CNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c4ccccc4n12)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B03 compound treatment 0.1719 0.0209 0.76 0.2119 0.0594 3.11 2.7327 0.8545 3121784 ChemDiv3_010585 Cc1ccc(Cl)cc1NC(=O)Cn2c(=O)n(CCc3c[nH]c4ccccc34)c(=O)c5cccnc25 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B04 compound treatment 0.1478 -0.00323 -0.12 0.1558 0.00325 0.17 0.0374 0.1811 3033119 ChemDiv3_010586 Fc1cccc(c1)c2nnc3ccc(SCC(=O)NCc4ccccc4)nn23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B05 compound treatment 0.1271 -0.0239 -0.87 0.1225 -0.03 -1.57 -1.7266 -0.9608 3121785 ChemDiv3_010587 Cc1ccc2[nH]c(=O)c3cc(sc3c2c1)C(=O)N4CCc5ccccc45 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B06 compound treatment 0.1145 -0.0365 -1.33 0.0852 -0.0673 -3.53 -3.4307 -0.9108 3033121 ChemDiv3_010588 CCCCC(Sc1ccc2nnc(c3ccc(OC)c(OC)c3)n2n1)C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B07 compound treatment 0.1479 -0.00313 -0.11 0.1706 0.0181 0.95 0.5879 0.6176 3121786 ChemDiv3_010589 CCCN(C(=O)Cn1ncc2COc3ccccc3-c21)c4ccc(Cl)c(Cl)c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B08 compound treatment 0.1489 -0.00213 -0.08 0.1559 0.00335 0.18 0.0694 0.3617 3121787 ChemDiv3_010590 Cc1ccc(NC(=O)CCc2nnc3ccc(NC4CCCC4)nn23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B09 compound treatment 0.1488 -0.00223 -0.08 0.1503 -0.00225 -0.12 -0.1405 -0.9834 3033124 ChemDiv3_010591 CC(C)CCNc1nc2ccccc2n3cnnc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B10 compound treatment 0.1434 -0.00763 -0.28 0.1506 -0.00195 -0.1 -0.268 -0.9079 3121788 ChemDiv3_010592 OC(=O)c1c(CNC2CCCC2)c3ccccc3n1Cc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B11 compound treatment 0.2328 0.0818 2.97 0.2497 0.0972 5.09 5.695 0.9671 3033125 ChemDiv3_010593 Cc1n[nH]c(C)c1CCc2nc3c4ccccc4nc(NCc5ccccc5)n3n2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B12 compound treatment 0.2232 0.0722 2.62 0.2776 0.125 6.55 6.4814 0.9192 3121789 ChemDiv3_010594 OC(=O)c1c(CNC2CCCc3ccccc23)c4ccccc4n1Cc5ccc(F)cc5Cl 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B13 compound treatment 0.1341 -0.0169 -0.61 0.142 -0.0105 -0.55 -0.825 -0.9986 3031992 ChemDiv3_010595 Fc1cccc(NC(=O)C(Cc2ccccc2)n3cccc3)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B14 compound treatment 0.1487 -0.00233 -0.08 0.1567 0.00415 0.22 0.0938 0.4024 3031994 ChemDiv3_010596 CCCNC(=O)CC1Oc2ccccc2NC1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B15 compound treatment 0.1265 -0.0245 -0.89 0.14 -0.0125 -0.66 -1.0941 -0.9888 3031996 ChemDiv3_010597 CN(C)c1ccc(CNC(=O)C(Cc2ccccc2)n3cccc3)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B16 compound treatment 0.1509 -1.31E-4 0.0 0.2062 0.0537 2.81 1.9827 0.7059 3031997 ChemDiv3_010598 O=C(NCC1CCCO1)c2csc3CCCCc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B17 compound treatment 0.1491 -0.00193 -0.07 0.1533 7.52E-4 0.04 -0.0217 -0.2705 3031999 ChemDiv3_010599 Cc1ccc(NC(=O)Cn2cccc2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B18 compound treatment 0.1564 0.00537 0.19 0.1668 0.0143 0.75 0.6654 0.8629 3032001 ChemDiv3_010600 O=C(NCCCN1CCCC1)c2csc3CCCCCc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B19 compound treatment 0.1837 0.0327 1.19 0.209 0.0565 2.96 2.9282 0.9196 3032002 ChemDiv3_010601 Clc1ccc(CNC(=O)C2(CCCCC2)NS(=O)(=O)c3cccc4cccnc34)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B20 compound treatment 0.1485 -0.00253 -0.09 0.1474 -0.00515 -0.27 -0.2555 -0.8974 3121790 ChemDiv3_010602 CCOc1ccccc1C(=O)N(C2CS(=O)(=O)C=C2)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B21 compound treatment 0.1431 -0.00793 -0.29 0.1515 -0.00105 -0.05 -0.2424 -0.827 3121791 ChemDiv3_010603 CC1CCCCC1NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B22 compound treatment 0.1413 -0.00973 -0.35 0.1538 0.00125 0.07 -0.2034 -0.5663 3032006 ChemDiv3_010604 CC(C)c1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B23 mock treatment 0.1446 -0.00643 -0.23 0.1459 -0.00665 -0.35 -0.4112 -0.9811 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 B24 mock treatment 0.1448 -0.00623 -0.23 0.1522 -3.48E-4 -0.02 -0.1728 -0.7617 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C01 compound treatment 0.1364 -0.0146 -0.53 0.1608 0.00825 0.43 -0.0701 -0.1024 3032007 ChemDiv3_010605 OC(=O)CC1Oc2ccccc2NC1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C02 compound treatment 0.1499 -0.00113 -0.04 0.1584 0.00585 0.31 0.1876 0.6069 3121792 ChemDiv3_010606 COC(CNC(=O)c1cc2COc3ccccc3-c2s1)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C03 compound treatment 1.8564 1.71 61.9 1.7247 1.57 82.3 101.9683 0.9901 3121793 ChemDiv3_010607 CC(C)NC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C04 compound treatment 0.1375 -0.0135 -0.49 0.1555 0.00295 0.15 -0.238 -0.4623 3032012 ChemDiv3_010608 CC(C)NC(=S)N1CCN(CC1)c2ccc3nnc(c4ccc(F)cc4)n3n2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C05 compound treatment 0.1475 -0.00353 -0.13 0.1441 -0.00845 -0.44 -0.4034 -0.876 3121794 ChemDiv3_010609 Cc1oc(nc1CSc2nc3CCCCc3c(=O)[nH]2)c4cccc(Cl)c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C06 compound treatment 0.2699 0.119 4.31 0.4218 0.269 14.1 13.018 0.8831 3032014 ChemDiv3_010610 O=C(CN1C(=O)CC(Sc2ccccc12)c3ccccc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C07 compound treatment 0.1687 0.0177 0.64 0.1918 0.0393 2.05 1.9065 0.8857 3121795 ChemDiv3_010611 CC(CCc1ccccc1)NC(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C08 compound treatment 0.1569 0.00587 0.21 0.1746 0.0221 1.15 0.9669 0.8237 3121796 ChemDiv3_010612 CCn1ncc(C2=NOC(C2)C(=O)O)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C09 compound treatment 0.591 0.44 15.97 0.5453 0.393 20.56 25.8312 0.9922 3032018 ChemDiv3_010613 Clc1ccc(Cn2c(cc3sccc23)C(=O)NCCc4ccccc4)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C10 compound treatment 0.1371 -0.0139 -0.51 0.1616 0.00905 0.47 -0.0225 -0.0325 3121797 ChemDiv3_010614 CC(C)c1ccc(cc1)S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3)[nH]c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C11 compound treatment 0.2387 0.0877 3.18 0.2896 0.137 7.17 7.3235 0.9331 3032076 ChemDiv3_010615 CCn1c(cc2sccc12)C(=O)N3CCc4ccccc4C3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C12 compound treatment 0.1289 -0.0221 -0.8 0.1606 0.00805 0.42 -0.27 -0.2976 3032078 ChemDiv3_010616 CC(=O)Nc1ccc(Nc2nc3c(nnn3c4ccccc24)S(=O)(=O)c5ccc(C)c(C)c5)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C13 compound treatment 0.1739 0.0229 0.83 0.1721 0.0196 1.02 1.3107 0.9946 3032080 ChemDiv3_010617 CCCNC(=O)c1cc2sc(Cl)cc2n1CC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C14 compound treatment 0.1618 0.0108 0.39 0.1569 0.00435 0.23 0.4375 0.967 3032082 ChemDiv3_010618 CCc1ccc(NC(=O)c2cnc3ccccn3c2=O)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C15 compound treatment 0.1504 -6.31E-4 -0.02 0.1698 0.0173 0.9 0.6224 0.6889 3032083 ChemDiv3_010619 Cc1cc(no1)N2N(O)c3ccccc3NC2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C16 compound treatment 0.1608 0.00977 0.35 0.1529 3.52E-4 0.02 0.2637 0.7428 3032085 ChemDiv3_010620 CCOC(=O)c1[nH]c(C)c(C(=O)N2CCCC2)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C17 compound treatment 0.1747 0.0237 0.86 0.2145 0.062 3.24 2.9008 0.8646 3032087 ChemDiv3_010621 COc1cccc(NC(=O)c2cc3COc4cccc(C)c4-c3s2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C18 compound treatment 0.1803 0.0293 1.06 0.1654 0.0129 0.67 1.227 0.9757 3121798 ChemDiv3_010622 CCOc1ccc2nc(NC(=O)c3cccn(OCc4ccccc4)c3=O)sc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C19 compound treatment 0.1707 0.0197 0.71 0.1743 0.0218 1.14 1.31 0.9747 3032090 ChemDiv3_010623 Cc1cccc2OCc3cc(sc3-c12)C(=O)Nc4ccc(cc4)S(=O)(=O)N 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C20 compound treatment 0.6031 0.452 16.41 1.1898 1.04 54.3 49.9995 0.8814 3121799 ChemDiv3_010624 CCC(Sc1nc2ncccc2c(=O)n1c3ccccc3)C(=O)Nc4ccc(OC)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C21 compound treatment 0.2609 0.11 3.99 0.2743 0.122 6.37 7.3269 0.9745 3032091 ChemDiv3_010625 O=C(NCC1COc2ccccc2O1)c3cc4COc5ccccc5-c4s3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C22 compound treatment 0.1569 0.00587 0.21 0.1615 0.00895 0.47 0.482 0.9363 3121983 ChemDiv3_010626 CCc1ccc(/C=C/2\C(=N)N3N=C(SC3=NC2=O)N4CCCC4)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C23 mock treatment 0.14 -0.011 -0.4 0.1469 -0.00565 -0.3 -0.4922 -0.9889 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 C24 mock treatment 0.1583 0.00727 0.26 0.1382 -0.0143 -0.75 -0.3446 -0.4328 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D01 compound treatment 0.1513 2.69E-4 0.01 0.1628 0.0103 0.54 0.3864 0.7198 3121984 ChemDiv3_010627 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCc3ccccc3)N4CCOCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D02 compound treatment 0.1323 -0.0187 -0.68 0.1465 -0.00605 -0.32 -0.7047 -0.9395 3032094 ChemDiv3_010628 Fc1ccc(Cn2c(=O)c3ccccc3n4c(CCC(=O)NC5CCCCCC5)nnc24)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D03 compound treatment 0.1511 6.88E-5 0.0 0.1733 0.0208 1.09 0.7699 0.7087 3121985 ChemDiv3_010629 O=c1n(CC#N)c2ncccc2c(=O)n1C3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D04 compound treatment 0.1503 -7.31E-4 -0.03 0.175 0.0225 1.18 0.8123 0.691 3032096 ChemDiv3_010630 CCSc1ccc2nnc(c3ccc(C)cc3)n2n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D05 compound treatment 0.1768 0.0258 0.94 0.172 0.0195 1.02 1.3814 0.9991 3121986 ChemDiv3_010631 COC(CNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D06 compound treatment 0.5617 0.411 14.91 0.6166 0.464 24.29 27.7185 0.9725 3032097 ChemDiv3_010632 Cc1ccccc1CSCc2ccc(o2)C(=O)N3CCNc4ccccc4C3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D07 compound treatment 0.1451 -0.00593 -0.22 0.1562 0.00365 0.19 -0.0171 -0.0593 3121987 ChemDiv3_010633 CCN(CCN(C)C)C(=O)Cn1ncc2COc3ccccc3-c21 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D08 compound treatment 0.1581 0.00707 0.26 0.1617 0.00915 0.48 0.5202 0.9572 3121988 ChemDiv3_010634 Cn1c(C(=O)O)c(CNCc2cccnc2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D09 compound treatment 0.1365 -0.0145 -0.53 0.1372 -0.0153 -0.8 -0.9411 -0.9792 3032099 ChemDiv3_010635 C1CCC(C1)Nc2nc3ccccc3n4cnnc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D10 compound treatment 0.1392 -0.0118 -0.43 0.1408 -0.0117 -0.62 -0.7386 -0.9846 3121989 ChemDiv3_010636 Cc1ccc(Cn2c(C(=O)O)c(CNC3CC3)c4ccccc24)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D11 compound treatment 0.1413 -0.00973 -0.35 0.1315 -0.021 -1.1 -1.0289 -0.8892 3121990 ChemDiv3_010637 CCN(CC)CCCNc1nc2cc(OC)c(OC)cc2c3nc(nn13)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D12 compound treatment 0.1437 -0.00733 -0.27 0.1505 -0.00205 -0.11 -0.264 -0.9201 3032102 ChemDiv3_010638 CC(CCc1ccccc1)NCc2c(C(=O)O)n(Cc3ccc(F)cc3Cl)c4ccccc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D13 compound treatment 0.1408 -0.0102 -0.37 0.1515 -0.00105 -0.05 -0.3014 -0.8029 3121991 ChemDiv3_010639 O=C(C(Cc1ccccc1)n2cccc2)N3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D14 compound treatment 0.1688 0.0178 0.64 0.1748 0.0223 1.16 1.2798 0.9611 3121992 ChemDiv3_010640 Cc1ccc(NC(=O)CC2Oc3ccccc3NC2=O)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D15 compound treatment 0.1381 -0.0129 -0.47 0.1467 -0.00585 -0.31 -0.5484 -0.9786 3032104 ChemDiv3_010641 Fc1cccc(NC(=O)Cn2cccc2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D16 compound treatment 0.7726 0.622 22.56 0.7495 0.597 31.25 38.0513 0.9872 3032105 ChemDiv3_010642 CCc1cccc(NC(=O)c2csc3CCCCc23)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D17 compound treatment 0.1288 -0.0222 -0.81 0.1521 -4.48E-4 -0.02 -0.5872 -0.7274 3121993 ChemDiv3_010643 Clc1ccccc1NC(=O)Cn2cccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D18 compound treatment 0.1752 0.0242 0.88 0.2102 0.0577 3.02 2.7544 0.8764 3121994 ChemDiv3_010644 O=C(N1CCN(CC1)c2ccccc2)c3csc4CCCCCc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D19 compound treatment 0.1239 -0.0271 -0.98 0.1484 -0.00415 -0.22 -0.8499 -0.8428 3032158 ChemDiv3_010645 COc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c3cccc4cccnc34)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D20 compound treatment 0.141 -0.01 -0.36 0.163 0.0105 0.55 0.1294 0.1969 3032160 ChemDiv3_010646 CC(C)C(=O)N(C1CS(=O)(=O)C=C1)c2ccccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D21 compound treatment 0.1371 -0.0139 -0.51 0.1515 -0.00105 -0.05 -0.3964 -0.7793 3032161 ChemDiv3_010647 CN(CC(=O)NCc1cccs1)S(=O)(=O)c2cccc3cccnc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D22 compound treatment 0.13 -0.021 -0.76 0.1406 -0.0119 -0.63 -0.9821 -0.9951 3032162 ChemDiv3_010648 CC(C)c1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D23 mock treatment 0.1449 -0.00613 -0.22 0.1649 0.0124 0.65 0.2999 0.4385 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 D24 mock treatment 0.1412 -0.00983 -0.36 0.1501 -0.00245 -0.13 -0.343 -0.9045 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E01 compound treatment 0.4796 0.329 11.93 0.4541 0.302 15.79 19.596 0.9904 3032164 ChemDiv3_010649 Cc1cccc(CN2C(=O)/C(=C\c3ccc(cc3)C(=O)N4CCCC4)/Oc5ccccc25)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E02 compound treatment 0.1546 0.00357 0.13 0.146 -0.00655 -0.34 -0.1508 -0.4115 3032165 ChemDiv3_010650 NS(=O)(=O)c1ccc(CCNC(=O)c2cc3COc4ccccc4-c3s2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E03 compound treatment 0.1895 0.0385 1.4 0.2228 0.0703 3.68 3.5879 0.9121 3121995 ChemDiv3_010651 CC1N(Cc2ccccc2)C(=O)C(CC(=O)NCc3ccc(Cl)cc3)n4c1nc5ccccc45 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E04 compound treatment 0.1378 -0.0132 -0.48 0.1532 6.52E-4 0.03 -0.3155 -0.6552 3121996 ChemDiv3_010652 Fc1ccc(cc1)c2nnc3ccc(nn23)N4CCN(CC4)C(=S)NCc5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E05 compound treatment 0.154 0.00297 0.11 0.1632 0.0107 0.56 0.4705 0.8284 3032167 ChemDiv3_010653 Cc1oc(nc1CS(=O)(=O)CC(=O)NCc2ccccc2)c3cccc(Cl)c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E06 compound treatment 0.1572 0.00617 0.22 0.1607 0.00815 0.43 0.4601 0.9547 3121997 ChemDiv3_010654 COc1ccc(cc1)C2CC(=O)N(C)c3ccccc3S2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E07 compound treatment 0.1322 -0.0188 -0.68 0.1423 -0.0102 -0.54 -0.8627 -0.9928 3032169 ChemDiv3_010655 O=C(NCCc1ccccc1)C2=CCN(CC2)S(=O)(=O)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E08 compound treatment 0.1568 0.00577 0.21 0.1559 0.00335 0.18 0.2721 0.9961 3121998 ChemDiv3_010656 CCn1ncc(C2=NOC(C2)C(=O)NC3CCCCC3)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E09 compound treatment 0.346 0.195 7.08 0.3685 0.216 11.31 12.9982 0.9746 3121999 ChemDiv3_010657 Cc1cc(F)ccc1NC(=O)c2cc3sccc3n2Cc4ccc(Cl)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E10 compound treatment 0.1809 0.0299 1.08 0.2259 0.0734 3.84 3.4819 0.8726 3032171 ChemDiv3_010658 Nc1[nH]c(=S)ncc1S(=O)(=O)c2ccccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E11 compound treatment 0.1642 0.0132 0.48 0.1897 0.0372 1.94 1.7133 0.8554 3122000 ChemDiv3_010659 CCn1c(cc2sccc12)C(=O)NCc3ccc(OC)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E12 compound treatment 0.1543 0.00327 0.12 0.1607 0.00815 0.43 0.3856 0.8707 3032174 ChemDiv3_010660 Cc1n[nH]c(C)c1Nc2cnn(c(=O)c2Cl)C3(CC4CC5CC(C4)C3)C5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E13 compound treatment 0.135 -0.016 -0.58 0.1521 -4.48E-4 -0.02 -0.4281 -0.735 3122001 ChemDiv3_010661 CCn1c(cc2sc(Cl)cc12)C(=O)NC3CC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E14 compound treatment 0.1376 -0.0134 -0.49 0.1419 -0.0106 -0.56 -0.7389 -0.9978 3122002 ChemDiv3_010662 FC(F)(F)c1ccccc1NC(=O)c2cnc3ccccn3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E15 compound treatment 0.1621 0.0111 0.4 0.1836 0.0311 1.63 1.4335 0.8561 3032177 ChemDiv3_010663 COC(=O)c1sccc1N2N(O)c3ccccc3NC2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E16 compound treatment 0.1518 7.69E-4 0.03 0.16 0.00745 0.39 0.2956 0.7558 3122003 ChemDiv3_010664 CCNC(=O)c1c(C)[nH]c(C(=O)OCC)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E17 compound treatment 0.233 0.082 2.98 0.2383 0.0858 4.49 5.2782 0.98 3122004 ChemDiv3_010665 CC1CCCC(NC(=O)c2cc3COc4cccc(C)c4-c3s2)C1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E18 compound treatment 0.1573 0.00627 0.23 0.1604 0.00785 0.41 0.4515 0.9611 3032179 ChemDiv3_010666 CCSc1nnc(NC(=O)c2cccn(OCc3cccc(Cl)c3)c2=O)s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E19 compound treatment 0.2452 0.0942 3.42 0.2441 0.0916 4.79 5.806 0.9863 3122005 ChemDiv3_010667 COc1cc2CCN(C(C)c2cc1OC)C(=O)c3cc4COc5cccc(C)c5-c4s3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E20 compound treatment 0.1969 0.0459 1.66 0.3079 0.155 8.13 6.928 0.8346 3032181 ChemDiv3_010668 CCC(Sc1nc2ncccc2c(=O)n1CC3CCCO3)C(=O)Nc4cccc(OC)c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E21 compound treatment 0.1501 -9.31E-4 -0.03 0.1548 0.00225 0.12 0.0594 0.4848 3122006 ChemDiv3_010669 O=C(NCCCN1CCCC1)c2cc3COc4ccccc4-c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E22 compound treatment 0.5123 0.361 13.11 0.5885 0.436 22.82 25.4104 0.9654 3122007 ChemDiv3_010670 CC1CCN(CC1)C2=NN3C(=NC(=O)/C(=C/c4c[nH]c5ccccc45)/C3=N)S2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E23 mock treatment 0.1565 0.00547 0.2 0.1488 -0.00375 -0.2 0.0016 0.0058 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 E24 mock treatment 0.1453 -0.00573 -0.21 0.153 4.52E-4 0.02 -0.1304 -0.6227 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F01 compound treatment 0.1631 0.0121 0.44 0.1755 0.023 1.2 1.1594 0.9065 3032182 ChemDiv3_010671 CCCN(CCC)C(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CC(C)CC(C)C3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F02 compound treatment 0.138 -0.013 -0.47 0.1452 -0.00735 -0.38 -0.6065 -0.9947 3122008 ChemDiv3_010672 CC1CCCCN1CCNC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c5ccccc5n23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F03 compound treatment 0.2139 0.0629 2.28 0.2297 0.0772 4.04 4.4696 0.9635 3032184 ChemDiv3_010673 CN(C1CCCCC1)C(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F04 compound treatment 0.1543 0.00327 0.12 0.1779 0.0254 1.33 1.0223 0.7673 3032240 ChemDiv3_010674 CCC(Sc1ccc2nnc(c3ccc(C)cc3)n2n1)C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F05 compound treatment 0.2137 0.0627 2.27 0.2206 0.0681 3.56 4.1276 0.9765 3032242 ChemDiv3_010675 Cc1ccc(CCNC(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F06 compound treatment 0.1681 0.0171 0.62 0.1799 0.0274 1.43 1.4506 0.9298 3032243 ChemDiv3_010676 CCCCn1c(=O)c2ccccc2n3c(=S)sc(c4ccccc4)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F07 compound treatment 0.1518 7.69E-4 0.03 0.1659 0.0134 0.7 0.514 0.7348 3032245 ChemDiv3_010677 CCN(C(=O)Cn1ncc2COc3ccccc3-c21)c4ccccc4CC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F08 compound treatment 0.1431 -0.00793 -0.29 0.1539 0.00135 0.07 -0.1535 -0.5179 3032247 ChemDiv3_010678 OC(=O)c1c(CNCc2cccnc2)c3ccccc3n1Cc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F09 compound treatment 0.1431 -0.00793 -0.29 0.1598 0.00725 0.38 0.0649 0.1361 1511846 ChemDiv3_010679 CCN(CC)c1nc2ccccc2n3cnnc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F10 compound treatment 0.1393 -0.0117 -0.43 0.134 -0.0185 -0.97 -0.9877 -0.9316 3122009 ChemDiv3_010680 CCn1c(C(=O)O)c(CNC2CCC(C)CC2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F11 compound treatment 0.1125 -0.0385 -1.4 0.1043 -0.0482 -2.53 -2.775 -0.9611 3032249 ChemDiv3_010681 COc1cc2nc(NCCCN(C)Cc3ccccc3)n4nc(nc4c2cc1OC)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F12 compound treatment 0.1677 0.0167 0.61 0.1844 0.0319 1.67 1.6069 0.9059 3122010 ChemDiv3_010682 CCC(Cc1ccccc1)NC(=O)c2ccc3nc(c4ccccc4NC(=O)C)c(=O)[nH]c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F13 compound treatment 0.1399 -0.0111 -0.4 0.1501 -0.00245 -0.13 -0.3763 -0.8878 3122189 ChemDiv3_010683 CN(C1CCCCC1)C(=O)C(Cc2ccccc2)n3cccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F14 compound treatment 0.139 -0.012 -0.44 0.1485 -0.00405 -0.21 -0.4587 -0.9449 3032252 ChemDiv3_010684 Cc1ccc2OC(CC(=O)NCCCN3CCN(CC3)c4cc(Cl)ccc4C)C(=O)Nc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F15 compound treatment 0.1549 0.00387 0.14 0.1602 0.00765 0.4 0.3825 0.9012 3122190 ChemDiv3_010685 O=C(Cn1cccc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F16 compound treatment 0.2285 0.0775 2.81 0.3317 0.179 9.38 8.6201 0.8804 3122191 ChemDiv3_010686 CC(CNC(=O)c1csc2CCCCc12)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F17 compound treatment 0.1555 0.00447 0.16 0.1547 0.00215 0.11 0.1943 0.9841 3032254 ChemDiv3_010687 COc1ccccc1NC(=O)Cn2cccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F18 compound treatment 0.1538 0.00277 0.1 0.1635 0.011 0.57 0.4765 0.8186 3122192 ChemDiv3_010688 CCN1CCN(CC1)C(=O)c2csc3CCCCCc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F19 compound treatment 0.152 9.69E-4 0.04 0.1656 0.0131 0.68 0.508 0.7425 3122193 ChemDiv3_010689 Cc1cccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c3cccc4cccnc34)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F20 compound treatment 0.1313 -0.0197 -0.72 0.1345 -0.018 -0.94 -1.1745 -0.9907 3032257 ChemDiv3_010690 O=C(N(C1CS(=O)(=O)C=C1)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F21 compound treatment 0.1454 -0.00563 -0.2 0.1664 0.0139 0.73 0.3682 0.4887 1387209 ChemDiv3_010691 C1CN(CCO1)c2ccc3nncn3n2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F22 compound treatment 0.1499 -0.00113 -0.04 0.1667 0.0142 0.74 0.4948 0.6669 3122194 ChemDiv3_010692 CC(=O)N(C1CS(=O)(=O)C=C1)c2ccc(Br)cc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F23 mock treatment 0.1498 -0.00123 -0.04 0.1607 0.00815 0.43 0.2701 0.6296 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 F24 mock treatment 0.1508 -2.31E-4 -0.01 0.1569 0.00435 0.23 0.1551 0.6806 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G01 compound treatment 0.2091 0.0581 2.11 0.2111 0.0586 3.07 3.6579 0.9833 3122195 ChemDiv3_010693 CNC(=O)c1ccc(/C=C\2/Oc3ccccc3N(Cc4cccc(C)c4)C2=O)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G02 compound treatment 0.5459 0.395 14.33 0.5163 0.364 19.04 23.6002 0.9902 3032260 ChemDiv3_010694 CCCCN(Cc1ccco1)C(=O)c2cc3COc4ccccc4-c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G03 compound treatment 0.1435 -0.00753 -0.27 0.1633 0.0108 0.56 0.2047 0.3271 3122196 ChemDiv3_010695 CC1=Nc2cc(ccc2Sc3c(C)ccc(C)c13)C(=O)NCCCN4CCOCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G04 compound treatment 0.1852 0.0342 1.24 0.1894 0.0369 1.93 2.2412 0.9772 3032262 ChemDiv3_010696 S=C(Nc1ccccc1)N2CCN(CC2)c3ccc4nnc(c5ccccc5)n4n3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G05 compound treatment 0.2478 0.0968 3.51 0.2578 0.105 5.51 6.3799 0.9764 3122197 ChemDiv3_010697 Cc1oc(nc1CSc2nc3CCCc3c(=O)[nH]2)c4ccccc4C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G06 compound treatment 0.1585 0.00747 0.27 0.1791 0.0266 1.39 1.1746 0.8294 3032265 ChemDiv3_010698 CCN1C(=O)CC(Sc2ccccc12)c3ccc(OC)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G07 compound treatment 0.15 -0.00103 -0.04 0.1566 0.00405 0.21 0.1235 0.5735 3122198 ChemDiv3_010699 O=C(N1CCCCC1)C2=CCN(CC2)S(=O)(=O)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G08 compound treatment 0.1407 -0.0103 -0.38 0.1479 -0.00465 -0.24 -0.4372 -0.9781 3122199 ChemDiv3_010700 CCn1ncc(C2=NOC(C2)C(=O)N3CCN(CC3)c4ccccc4)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G09 compound treatment 0.5507 0.4 14.51 0.5041 0.352 18.4 23.2717 0.9931 3031955 ChemDiv3_010701 Fc1ccc(Cn2c(cc3sccc23)C(=O)NCc4ccc(Cl)cc4)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G10 compound treatment 0.1533 0.00227 0.08 0.1572 0.00465 0.24 0.2304 0.8964 3122200 ChemDiv3_010702 CCN(CC)c1nc2c(nnn2c3ccccc13)S(=O)(=O)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G11 compound treatment 0.1633 0.0123 0.45 0.1684 0.0159 0.83 0.9017 0.9574 3031960 ChemDiv3_010703 CCn1c(cc2sccc12)C(=O)NC3CCC(C)CC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G12 compound treatment 0.1627 0.0117 0.42 0.1699 0.0174 0.91 0.9418 0.9397 3122201 ChemDiv3_010704 CC(C)Nc1cnn(c(=O)c1Cl)C2(CC3CC4CC(C3)C2)C4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G13 compound treatment 0.155 0.00397 0.14 0.2474 0.0949 4.97 3.613 0.7273 3031965 ChemDiv3_010705 CCn1c(cc2sc(Cl)cc12)C(=O)Nc3ccc(C)c(C)c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G14 compound treatment 0.131 -0.02 -0.73 0.1403 -0.0122 -0.64 -0.9675 -0.998 3122202 ChemDiv3_010706 Clc1cccc(CNC(=O)c2cnc3ccccn3c2=O)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G15 compound treatment 0.1591 0.00807 0.29 0.1702 0.0177 0.92 0.8605 0.8877 3122203 ChemDiv3_010707 CCN(CC)C(=O)c1sc(N2N(O)c3ccccc3NC2=O)c(C(=O)OC)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G16 compound treatment 0.1425 -0.00853 -0.31 0.1449 -0.00765 -0.4 -0.5021 -0.9919 3031970 ChemDiv3_010708 CCOC(=O)c1c(C)c(C(=O)NCc2ccc(OC)cc2)c(C)n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G17 compound treatment 0.1968 0.0458 1.66 0.2168 0.0643 3.36 3.5532 0.9471 3032037 ChemDiv3_010709 CCN(CC)C(=O)c1cc2COc3cccc(C)c3-c2s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G18 compound treatment 0.4518 0.301 10.92 0.5048 0.352 18.44 20.7592 0.9687 3122204 ChemDiv3_010710 Clc1ccc(CSc2nc3ncccc3c(=O)n2Cc4ccccc4)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G19 compound treatment 0.1532 0.00217 0.08 0.1614 0.00885 0.46 0.3833 0.8155 3032040 ChemDiv3_010711 CC1CCCCN1CCNC(=O)c2cc3COc4cccc(C)c4-c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G20 compound treatment 0.5261 0.375 13.61 0.4904 0.338 17.69 22.1332 0.9916 3122205 ChemDiv3_010712 C(Sc1ncnc2ccccc12)/C=C/c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G21 compound treatment 0.1774 0.0264 0.96 0.2066 0.0541 2.83 2.6777 0.8964 3122206 ChemDiv3_010713 O=C(NCc1cccs1)c2cc3COc4ccccc4-c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G22 compound treatment 0.1621 0.0111 0.4 0.1601 0.00755 0.4 0.5636 1.0 3032044 ChemDiv3_010714 CN(Cc1ccccc1)C(=O)Cn2c(=O)oc3cc(ccc23)S(=O)(=O)N4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G23 mock treatment 0.1288 -0.0222 -0.81 0.1391 -0.0134 -0.7 -1.0684 -0.9977 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 G24 mock treatment 0.1226 -0.0284 -1.03 0.119 -0.0335 -1.76 -1.9716 -0.9679 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H01 compound treatment 0.8764 0.725 26.33 0.686 0.533 27.93 38.3649 0.9996 3122207 ChemDiv3_010715 CC(NC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CC(C)CC(C)C3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H02 compound treatment 0.1545 0.00347 0.13 0.149 -0.00355 -0.19 -0.0423 -0.1886 3032048 ChemDiv3_010716 OC(=O)CCc1nnc2n(CCc3ccccc3)c(=O)c4ccccc4n12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H03 compound treatment 0.1502 -8.31E-4 -0.03 0.2972 0.145 7.57 5.3333 0.7043 3122208 ChemDiv3_010717 Cc1ccc2[nH]c(=O)c3cc(sc3c2c1)C(=O)NCC4COc5ccccc5O4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H04 compound treatment 0.1509 -1.31E-4 0.0 0.1496 -0.00295 -0.15 -0.1125 -0.7286 3032050 ChemDiv3_010718 CCSc1ccc2nnc(c3ccc(OC)cc3)n2n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H05 compound treatment 0.1716 0.0206 0.75 0.1647 0.0122 0.64 0.9778 0.9968 3122209 ChemDiv3_010719 CC(C)CN(CC(C)C)C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H06 compound treatment 0.1686 0.0176 0.64 0.1694 0.0169 0.88 1.0747 0.9873 3032054 ChemDiv3_010720 Cn1c(=O)c2ccccc2n3c(=S)sc(c4ccccc4)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H07 compound treatment 0.146 -0.00503 -0.18 0.1441 -0.00845 -0.44 -0.4419 -0.9235 3122210 ChemDiv3_010721 CN(C)c1nc2ccccc2n3cnnc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H08 compound treatment 0.1558 0.00477 0.17 0.1675 0.015 0.78 0.6759 0.8431 3122211 ChemDiv3_010722 OC(=O)c1[nH]c2ccccc2c1CNCc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H09 compound treatment 0.1459 -0.00513 -0.19 0.1418 -0.0107 -0.56 -0.5296 -0.8935 3122212 ChemDiv3_010723 Cc1ccc2nc(NCCN3CCOCC3)c4nncn4c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H10 compound treatment 0.1443 -0.00673 -0.24 0.1461 -0.00645 -0.34 -0.4115 -0.9874 3032125 ChemDiv3_010724 CC(CCc1ccccc1)NCc2c([nH]c3ccccc23)C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H11 compound treatment 0.0877 -0.0633 -2.3 0.2871 0.135 7.04 3.3552 0.4528 3122213 ChemDiv3_010725 FC(F)(F)c1cccc(OCCNc2nc3ccccc3c4nc(nn24)c5cccnc5)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H12 compound treatment 0.2719 0.121 4.39 0.2968 0.144 7.55 8.4421 0.9666 3122214 ChemDiv3_010726 COc1ccc(CCNC(=O)c2ccc3nc(c4ccccc4NC(=O)C)c(=O)[nH]c3c2)c(OC)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H13 compound treatment 0.1398 -0.0112 -0.41 0.1348 -0.0177 -0.93 -0.9453 -0.9316 3032128 ChemDiv3_010727 CC(NC(=O)C(Cc1ccccc1)n2cccc2)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H14 compound treatment 0.1265 -0.0245 -0.89 0.1526 5.16E-5 0.0 -0.6277 -0.705 3032130 ChemDiv3_010728 O=C(NCc1ccccc1)c2csc3CCCCc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H15 compound treatment 0.1424 -0.00863 -0.31 0.1475 -0.00505 -0.26 -0.4084 -0.9964 3122215 ChemDiv3_010729 CCOc1ccc(NC(=O)Cn2cccc2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H16 compound treatment 0.1559 0.00487 0.18 0.1523 -2.48E-4 -0.01 0.1158 0.6533 3122216 ChemDiv3_010730 Cc1cccc(N2CCN(CCNC(=O)c3csc4CCCCc34)CC2)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H17 compound treatment 0.1448 -0.00623 -0.23 0.1656 0.0131 0.68 0.3232 0.4491 3032134 ChemDiv3_010731 O=C(C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1)N4CCc5ccccc45 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H18 compound treatment 0.1508 -2.31E-4 -0.01 0.1656 0.0131 0.68 0.4772 0.6984 1616911 ChemDiv3_010732 Clc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H19 compound treatment 0.1357 -0.0153 -0.56 0.1385 -0.014 -0.74 -0.9135 -0.9905 3122402 ChemDiv3_010733 O=C(NC1CCCC1)C2CCCN2S(=O)(=O)c3cccc4cccnc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H20 compound treatment 0.1428 -0.00823 -0.3 0.1509 -0.00165 -0.09 -0.2723 -0.8755 1240640 ChemDiv3_010734 CC(=O)N(C1CS(=O)(=O)C=C1)c2ccc(C)c(C)c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H21 compound treatment 0.1348 -0.0162 -0.59 0.1342 -0.0183 -0.96 -1.0958 -0.9725 3122403 ChemDiv3_010735 Cc1nnc2ccc(NCCC3=CCCCC3)nn12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H22 compound treatment 0.1494 -0.00163 -0.06 0.1463 -0.00625 -0.33 -0.2732 -0.8218 3122404 ChemDiv3_010736 CCOC(=O)N1CCC(CC1)NC(=O)Cn2ncc3COc4ccc(C)cc4-c32 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H23 mock treatment 0.1269 -0.0241 -0.88 0.1379 -0.0146 -0.77 -1.1616 -0.9978 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 H24 mock treatment 0.1224 -0.0286 -1.04 0.1229 -0.0296 -1.55 -1.8324 -0.981 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I01 compound treatment 0.1919 0.0409 1.48 0.1968 0.0443 2.32 2.687 0.9768 3032203 ChemDiv3_010737 Cc1ccc(/C=C\2/Sc3ccc(cc3NC2=O)C(=O)NCCN4CCOCC4)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I02 compound treatment 0.1719 0.0209 0.76 0.1938 0.0413 2.16 2.0627 0.9013 3122405 ChemDiv3_010738 O=C(NCCc1ccsc1)c2cc3COc4ccccc4-c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I03 compound treatment 0.1659 0.0149 0.54 0.1685 0.016 0.84 0.9721 0.9777 3032206 ChemDiv3_010739 COC(CNC(=O)Cn1ncc2ccsc2c1=O)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I04 compound treatment 0.1549 0.00387 0.14 0.1614 0.00885 0.46 0.427 0.8818 3122406 ChemDiv3_010740 Fc1cccc(c1)C(=O)N2CCN(CC2)c3ccc4nncn4n3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I05 compound treatment 0.1717 0.0207 0.75 0.1664 0.0139 0.73 1.0433 0.9999 3122407 ChemDiv3_010741 O=C(CSc1nc2CCCc2c(=O)[nH]1)N3CCCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I06 compound treatment 0.2248 0.0738 2.68 0.199 0.0465 2.43 3.6129 0.9988 3122408 ChemDiv3_010742 COc1ccc(cc1OC)C2CC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)c4ccccc4S2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I07 compound treatment 0.1594 0.00837 0.3 0.1744 0.0219 1.14 1.0237 0.8649 3032214 ChemDiv3_010743 CC(NC(=O)Cn1sc2nc(C)cc(C)c2c1=O)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I08 compound treatment 0.1511 6.88E-5 0.0 0.1624 0.00985 0.52 0.3664 0.7105 3032216 ChemDiv3_010744 CCn1ncc(C2=NOC(C2)C(=O)NCc3ccc(Cl)cc3)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I09 compound treatment 1.3495 1.2 43.5 1.6974 1.54 80.87 87.9472 0.9577 3122409 ChemDiv3_010745 COc1ccc(NC(=O)c2cc3sccc3n2Cc4ccc(F)cc4)cc1Cl 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I10 compound treatment 0.1608 0.00977 0.35 0.1687 0.0162 0.85 0.8486 0.9255 3032282 ChemDiv3_010746 Cc1ccc(cc1)S(=O)(=O)c2nnn3c2nc(N4CCCC4)c5ccccc53 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I11 compound treatment 0.2358 0.0848 3.08 0.2266 0.0741 3.88 4.9169 0.9935 3122410 ChemDiv3_010747 CCn1c(cc2sccc12)C(=O)NC(C)CCc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I12 compound treatment 0.154 0.00297 0.11 0.1699 0.0174 0.91 0.7185 0.7855 3032287 ChemDiv3_010748 O=C(NCc1cccs1)c2cnc3ccccn3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I13 compound treatment 0.1907 0.0397 1.44 0.2033 0.0508 2.66 2.8969 0.9586 3122411 ChemDiv3_010749 CC1CCc2nc3ccc(cc3c(C(=O)O)c2C1)S(=O)(=O)N4CCC(CC4)C(=O)N5CCCC5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I14 compound treatment 0.1567 0.00567 0.21 0.1656 0.0131 0.68 0.6286 0.881 3032289 ChemDiv3_010750 CCOC(=O)c1c(C)c(c2ccccc2)n(CC(=O)N(CC)CC)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I15 compound treatment 0.1628 0.0118 0.43 0.1597 0.00715 0.37 0.5668 0.9978 3122412 ChemDiv3_010751 ON1N(C(=O)Nc2ccccc12)c3cc(no3)c4ccccc4Cl 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I16 compound treatment 0.169 0.018 0.65 0.1849 0.0324 1.69 1.6588 0.914 3032293 ChemDiv3_010752 CCOC(=O)c1c(C)c(C(=O)Nc2ccc(cc2)C(C)C)c(C)n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I17 compound treatment 0.4601 0.309 11.22 0.4253 0.273 14.28 18.0294 0.9929 3122413 ChemDiv3_010753 CCN(C(=O)c1cc2COc3cccc(C)c3-c2s1)c4ccccc4CC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I18 compound treatment 0.2009 0.0499 1.81 0.2408 0.0883 4.62 4.5468 0.9163 3122414 ChemDiv3_010754 CCC(Sc1nc2ncccc2c(=O)n1Cc3ccccc3)C(=O)NCc4ccc(C)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I19 compound treatment 0.1481 -0.00293 -0.11 0.14 -0.0125 -0.66 -0.5397 -0.8111 3032296 ChemDiv3_010755 CN(CCNC(=O)c1cc2COc3cccc(C)c3-c2s1)C4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I20 compound treatment 0.1589 0.00787 0.29 0.1892 0.0367 1.92 1.5587 0.8035 3122415 ChemDiv3_010756 CC1CCN(CC1)C(=O)CSc2ncnc3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I21 compound treatment 0.5175 0.366 13.3 0.4792 0.327 17.1 21.4979 0.9923 3032298 ChemDiv3_010757 CN(C(=O)c1cc2COc3ccccc3-c2s1)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I22 compound treatment 0.1622 0.0112 0.41 0.1819 0.0294 1.54 1.3732 0.8641 3122416 ChemDiv3_010758 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NC3CCCC3)NCc4cccs4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I23 mock treatment 0.1615 0.0105 0.38 0.164 0.0115 0.6 0.6926 0.9758 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 I24 mock treatment 0.1587 0.00767 0.28 0.1657 0.0132 0.69 0.6837 0.9206 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J01 compound treatment 0.1967 0.0457 1.66 0.2079 0.0554 2.9 3.2211 0.9649 3122417 ChemDiv3_010759 Cc1noc(/C=C/c2cccs2)c1S(=O)(=O)N3CCCC(C3)C(=O)NCC4CCCO4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J02 compound treatment 0.1695 0.0185 0.67 0.1801 0.0276 1.44 1.4939 0.9393 3032386 ChemDiv3_010760 CCC(Sc1ccc2nnc(c3ccccc3)n2n1)C(=O)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J03 compound treatment 0.2119 0.0609 2.21 0.2145 0.062 3.24 3.8556 0.9825 3032445 ChemDiv3_010761 CN(C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)c4cccc(Cl)c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J04 compound treatment 0.1527 0.00167 0.06 0.1722 0.0197 1.03 0.7703 0.7474 3122418 ChemDiv3_010762 COc1ccc(cc1)c2nnc3ccc(SCC(=O)N4CCCCC4)nn23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J05 compound treatment 0.226 0.075 2.72 0.2408 0.0883 4.62 5.1911 0.9681 3122419 ChemDiv3_010763 COc1ccc(CCNC(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2)c(OC)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J06 compound treatment 0.1702 0.0192 0.7 0.1768 0.0243 1.27 1.3897 0.9599 3032453 ChemDiv3_010764 Cc1ccc(cc1)c2sc(=S)n3c2n(Cc4ccc(C#N)cc4)c(=O)c5ccccc53 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J07 compound treatment 0.1458 -0.00523 -0.19 0.1513 -0.00125 -0.07 -0.1805 -0.8987 3122420 ChemDiv3_010765 CC(CNc1nc2ccccc2n3cnnc13)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J08 compound treatment 0.1406 -0.0104 -0.38 0.1672 0.0147 0.77 0.2746 0.3211 3032457 ChemDiv3_010766 CCn1c(C(=O)O)c(CNCCc2ccccc2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J09 compound treatment 0.1589 0.00787 0.29 0.1709 0.0184 0.96 0.8813 0.8793 3122421 ChemDiv3_010767 Cc1ccc2nc(N3CC(=O)N(CCc4ccccc4)C(=O)C3)c5nncn5c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J10 compound treatment 0.1362 -0.0148 -0.54 0.148 -0.00455 -0.24 -0.549 -0.9327 3122422 ChemDiv3_010768 CC(CCc1ccccc1)NCc2c(C(=O)O)n(C)c3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J11 compound treatment 0.1426 -0.00843 -0.31 0.1718 0.0193 1.01 0.4962 0.4711 3032461 ChemDiv3_010769 Clc1ccccc1CNC(=O)C(Cc2ccccc2)n3cccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J12 compound treatment 0.2075 0.0565 2.05 0.21 0.0575 3.01 3.5761 0.9825 3122423 ChemDiv3_010770 CC1CN(CCN1c2cccc(C)c2)C(=O)c3ccc4nc(c5ccccc5NC(=O)C)c(=O)[nH]c4c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J13 compound treatment 0.1483 -0.00273 -0.1 0.1592 0.00665 0.35 0.1761 0.4865 3122424 ChemDiv3_010771 COc1cccc(CNC(=O)C(Cc2ccccc2)n3cccc3)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J14 compound treatment 0.1517 6.69E-4 0.02 0.1506 -0.00195 -0.1 -0.055 -0.5242 3032526 ChemDiv3_010772 CCC(C)NC(=O)c1csc2CCCCc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J15 compound treatment 0.158 0.00697 0.25 0.1603 0.00775 0.41 0.4658 0.9741 3032528 ChemDiv3_010773 Cc1ccc(C)c(NC(=O)Cn2cccc2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J16 compound treatment 0.3358 0.185 6.71 0.3194 0.167 8.73 10.9188 0.9915 3122425 ChemDiv3_010774 CSc1ccc(CCNC(=O)c2csc3CCCCc23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J17 compound treatment 0.1358 -0.0152 -0.55 0.1584 0.00585 0.31 -0.1743 -0.2758 3122426 ChemDiv3_010775 CN(C1CCCCC1)C(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J18 compound treatment 0.1639 0.0129 0.47 0.1617 0.00915 0.48 0.6691 0.9999 3032535 ChemDiv3_010776 CCCC(=O)N(C1CS(=O)(=O)C=C1)c2cccc(Cl)c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J19 compound treatment 0.1397 -0.0113 -0.41 0.14 -0.0125 -0.66 -0.7553 -0.9746 3122427 ChemDiv3_010777 O=C(C1CCCN1S(=O)(=O)c2cccc3cccnc23)N4CCC(=CC4)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J20 compound treatment 0.1543 0.00327 0.12 0.1655 0.013 0.68 0.5633 0.8184 3032538 ChemDiv3_010778 COCC(=O)N(C1CS(=O)(=O)C=C1)c2ccc(OC)cc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J21 compound treatment 0.1429 -0.00813 -0.3 0.1521 -4.48E-4 -0.02 -0.2253 -0.7609 3122428 ChemDiv3_010779 NC(=O)C1CCN(CC1)C(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c5ccccc5n23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J22 compound treatment 0.1865 0.0355 1.29 0.2021 0.0496 2.59 2.7446 0.9477 3032541 ChemDiv3_010780 CC1CCCCC1NC(=O)Cn2ncc3COc4ccc(C)cc4-c32 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J23 mock treatment 0.1472 -0.00383 -0.14 0.1692 0.0167 0.87 0.5181 0.5869 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 J24 mock treatment 0.1493 -0.00173 -0.06 0.1541 0.00155 0.08 0.013 0.1266 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K01 compound treatment 0.1984 0.0474 1.72 0.1995 0.047 2.46 2.9538 0.9847 3122615 ChemDiv3_010781 Cc1ccc(/C=C\2/Sc3ccc(cc3NC2=O)C(=O)N4CCN(CC4)c5ccccc5F)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K02 compound treatment 0.1709 0.0199 0.72 0.1828 0.0303 1.58 1.6298 0.9366 3122616 ChemDiv3_010782 Clc1cccc(CNc2ccc3nnc(c4ccccc4)n3n2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K03 compound treatment 0.1542 0.00317 0.12 0.1587 0.00615 0.32 0.309 0.9037 3033001 ChemDiv3_010783 COc1ccc(cc1OC)c2c(C)nn3c(cc(C)nc23)N4CCC(C)CC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K04 compound treatment 0.1571 0.00607 0.22 0.169 0.0165 0.86 0.7648 0.8603 3122617 ChemDiv3_010784 NC(=O)CN1C(=O)CCSc2ccccc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K05 compound treatment 0.1655 0.0145 0.53 0.1857 0.0332 1.74 1.5986 0.8816 3122618 ChemDiv3_010785 CCC(Sc1nc2CCCc2c(=O)[nH]1)C(=O)Nc3cccc(OC)c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K06 compound treatment 0.1472 -0.00383 -0.14 0.1651 0.0126 0.66 0.3663 0.5454 3033008 ChemDiv3_010786 COc1ccc(cc1OC)C2CC(=O)N(CC(=O)Nc3ccc4OCOc4c3)c5ccccc5S2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K07 compound treatment 0.3749 0.224 8.13 0.3283 0.176 9.2 12.2519 0.9981 3122619 ChemDiv3_010787 Cc1cc(C)c2c(=O)n(CC(=O)NCCc3ccc(Cl)cc3)sc2n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K08 compound treatment 0.1651 0.0141 0.51 0.1816 0.0291 1.52 1.4365 0.8954 3033015 ChemDiv3_010788 CCn1ncc(C2=NOC(C2)C(=O)NCC(C)C)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K09 compound treatment 0.1478 -0.00323 -0.12 0.1493 -0.00325 -0.17 -0.2032 -0.9836 3033080 ChemDiv3_010789 Cn1c(cc2sccc12)C(=O)N3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K10 compound treatment 0.1577 0.00667 0.24 0.156 0.00345 0.18 0.2989 0.9896 3122620 ChemDiv3_010790 Cc1ccc(cc1)S(=O)(=O)c2nnn3c2nc(NCC4CCCO4)c5ccccc53 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K11 compound treatment 0.144 -0.00703 -0.26 0.1491 -0.00345 -0.18 -0.3081 -0.9856 3122621 ChemDiv3_010791 CCn1c(cc2sccc12)C(=O)NCCCN3CCc4ccccc4C3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K12 compound treatment 0.1474 -0.00363 -0.13 0.1514 -0.00115 -0.06 -0.1357 -0.9368 3033087 ChemDiv3_010792 O=C(NCCCc1ccccc1)c2cnc3ccccn3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K13 compound treatment 0.1832 0.0322 1.17 0.1958 0.0433 2.26 2.4267 0.9526 3122622 ChemDiv3_010793 CCC(C)NC(=O)C1CCN(CC1)S(=O)(=O)c2ccc3nc4CCCCc4c(C(=O)O)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K14 compound treatment 0.3091 0.158 5.74 0.3043 0.152 7.94 9.6746 0.9872 3033091 ChemDiv3_010794 CCOC(=O)c1cc(c2ccc(C)cc2)n(CC(=O)NC3CCCC3)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K15 compound treatment 0.9122 0.761 27.63 1.9823 1.83 95.79 87.2694 0.8754 3122623 ChemDiv3_010795 COC(=O)c1ccc2O/C(=C\c3ccc(O)cc3)/C(=O)c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K16 compound treatment 0.1583 0.00727 0.26 0.1516 -9.48E-4 -0.05 0.1515 0.5641 3033094 ChemDiv3_010796 CCOC(=O)c1c(C)c(C(=O)N2CCCCCC2)c(C)n1CC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K17 compound treatment 0.3116 0.161 5.83 0.3199 0.167 8.76 10.3162 0.9804 3122624 ChemDiv3_010797 CCCN(C(=O)c1cc2COc3cccc(C)c3-c2s1)c4cccc(Cl)c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K18 compound treatment 0.5848 0.434 15.75 0.6163 0.464 24.28 28.3003 0.978 3122625 ChemDiv3_010798 CCC(Sc1nc2ncccc2c(=O)n1Cc3ccccc3)C(=O)Nc4ccc(F)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K19 compound treatment 0.1835 0.0325 1.18 0.2378 0.0853 4.46 3.9892 0.8642 3122626 ChemDiv3_010799 Cc1cc(Br)ccc1NC(=O)c2cc3COc4ccccc4-c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K20 compound treatment 0.1493 -0.00173 -0.06 0.1732 0.0207 1.08 0.72 0.6649 3031974 ChemDiv3_010800 Fc1cccc(NC(=O)CSc2ncnc3ccccc23)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K21 compound treatment 0.1257 -0.0253 -0.92 0.1352 -0.0173 -0.91 -1.2924 -1.0 3122627 ChemDiv3_010801 CCOC(=O)N1CCC(CC1)NC(=O)c2cc3COc4ccccc4-c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K22 compound treatment 0.1407 -0.0103 -0.38 0.1815 0.029 1.52 0.8065 0.5166 3031979 ChemDiv3_010802 Cc1ccc(NC(=O)Cn2c(=O)oc3cc(ccc23)S(=O)(=O)NC4CCCC4)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K23 mock treatment 0.152 9.69E-4 0.04 0.1657 0.0132 0.69 0.5117 0.7423 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 K24 mock treatment 0.1718 0.0208 0.75 0.1534 8.52E-4 0.04 0.5646 0.7476 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L01 compound treatment 0.1575 0.00647 0.23 0.1582 0.00565 0.3 0.3752 0.9934 3122628 ChemDiv3_010803 O=c1[nH]c2ncccc2c(=O)n1Cc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L02 compound treatment 0.214 0.063 2.29 0.1952 0.0427 2.23 3.1951 0.9999 3122629 ChemDiv3_010804 COC(=O)c1ccc(CSc2ccc3nnc(c4ccc(Cl)cc4)n3n2)o1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L03 compound treatment 0.2197 0.0687 2.49 0.217 0.0645 3.37 4.1483 0.9889 3031984 ChemDiv3_010805 COc1ccc(C)cc1N(C)C(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L04 compound treatment 0.1625 0.0115 0.42 0.1759 0.0234 1.22 1.1588 0.8973 3122630 ChemDiv3_010806 COc1ccc(cc1)c2nnc3ccc(SCC(=O)N)nn23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L05 compound treatment 0.1546 0.00357 0.13 0.167 0.0145 0.76 0.6266 0.8163 3122631 ChemDiv3_010807 CC1CCCCN1C(=O)Cn2ncc3COc4ccccc4-c32 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L06 compound treatment 0.1295 -0.0215 -0.78 0.1416 -0.0109 -0.57 -0.9579 -0.9884 3031988 ChemDiv3_010808 Cc1ccc(NC(=O)CCc2nnc3ccc(NCCCc4ccccc4)nn23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L07 compound treatment 0.2303 0.0793 2.88 0.2362 0.0837 4.38 5.1311 0.9792 3122632 ChemDiv3_010809 C1Cc2ccccc2N1c3nc4ccccc4n5cnnc35 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L08 compound treatment 0.1657 0.0147 0.53 0.2222 0.0697 3.65 2.9548 0.8019 3032059 ChemDiv3_010810 OC(=O)c1c(CNCCc2c[nH]c3ccccc23)c4ccccc4n1Cc5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L09 compound treatment 0.1629 0.0119 0.43 0.1921 0.0396 2.07 1.7687 0.8363 3122633 ChemDiv3_010811 CCOC(=O)CNc1nc2ccc(C)cc2n3cnnc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L10 compound treatment 0.1501 -9.31E-4 -0.03 0.1653 0.0128 0.67 0.4481 0.6704 3122634 ChemDiv3_010812 CC(NCc1c(C(=O)O)n(C)c2ccccc12)C3(CC4CC5CC(C4)C3)C5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L11 compound treatment 0.1542 0.00317 0.12 0.1576 0.00505 0.26 0.2683 0.9305 3032067 ChemDiv3_010813 O=C(NC1CCCC1)C(Cc2ccccc2)n3cccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L12 compound treatment 0.1656 0.0146 0.53 0.1751 0.0226 1.18 1.2087 0.9344 3122635 ChemDiv3_010814 CC(=O)Nc1ccccc1c2nc3ccc(cc3[nH]c2=O)C(=O)N4CCC(Cc5ccccc5)CC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L13 compound treatment 0.4413 0.29 10.54 0.4655 0.313 16.38 19.0349 0.9772 3032069 ChemDiv3_010815 O=C(C(Cc1ccccc1)n2cccc2)N(CCc3ccccc3)Cc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L14 compound treatment 0.2475 0.0965 3.5 0.2279 0.0754 3.94 5.2654 0.9982 1517684 ChemDiv3_010816 O=C(NC1CCCCCC1)c2csc3CCCCc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L15 compound treatment 0.1538 0.00277 0.1 0.1509 -0.00165 -0.09 0.01 0.0758 3122636 ChemDiv3_010817 COc1ccccc1CNC(=O)Cn2cccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L16 compound treatment 0.1819 0.0309 1.12 0.2045 0.052 2.72 2.7154 0.9232 3032074 ChemDiv3_010818 O=C(N1CCc2ccccc12)c3csc4CCCCc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L17 compound treatment 0.1935 0.0425 1.54 0.2158 0.0633 3.31 3.4314 0.9395 3122637 ChemDiv3_010819 CC(C)c1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L18 compound treatment 0.1631 0.0121 0.44 0.1699 0.0174 0.91 0.9521 0.9441 3122638 ChemDiv3_010820 Cc1ccc(cc1Cl)N(C2CS(=O)(=O)C=C2)C(=O)C3CCCO3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L19 compound treatment 0.1339 -0.0171 -0.62 0.1581 0.00555 0.29 -0.2342 -0.3412 3032142 ChemDiv3_010821 CSc1cccc(NC(=O)C2CCCN2S(=O)(=O)c3cccc4cccnc34)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L20 compound treatment 0.1406 -0.0104 -0.38 0.1712 0.0187 0.98 0.4227 0.4036 1654273 ChemDiv3_010822 CCCCC(=O)N(C1CS(=O)(=O)C=C1)c2ccc(OC)cc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L21 compound treatment 0.14 -0.011 -0.4 0.213 0.0605 3.16 1.9546 0.6128 3032146 ChemDiv3_010823 COc1ccc(NC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c5ccccc5n23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L22 compound treatment 0.2329 0.0819 2.97 0.2659 0.113 5.93 6.2973 0.9489 3122639 ChemDiv3_010824 CCCCN(Cc1ccco1)C(=O)Cn2ncc3COc4ccc(C)cc4-c32 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L23 mock treatment 0.1611 0.0101 0.37 0.1514 -0.00115 -0.06 0.2159 0.583 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 L24 mock treatment 0.1578 0.00677 0.25 0.1581 0.00555 0.29 0.3792 0.9965 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M01 compound treatment 0.3568 0.206 7.47 0.3662 0.214 11.18 13.1903 0.9807 3122640 ChemDiv3_010825 COc1ccc(CCNC(=O)c2ccc3S/C(=C/c4ccc(C)cc4)/C(=O)Nc3c2)cc1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M02 compound treatment 0.145 -0.00603 -0.22 0.1517 -8.48E-4 -0.04 -0.1862 -0.8336 3032153 ChemDiv3_010826 CC1CCCC(C)N1CCCNc2ccc3nnc(c4ccccc4)n3n2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M03 compound treatment 0.1636 0.0126 0.46 0.1705 0.018 0.94 0.9871 0.9449 1675841 ChemDiv3_010827 COc1ccc(cc1)C2SCC(N2C(=O)C)C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M04 compound treatment 0.1607 0.00967 0.35 0.1669 0.0144 0.75 0.7794 0.9399 3122822 ChemDiv3_010828 CCc1ccc(NC(=O)CN2C(=O)CC(C)Sc3ccccc23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M05 compound treatment 0.1583 0.00727 0.26 0.163 0.0105 0.55 0.5735 0.9441 3032156 ChemDiv3_010829 CN(C(=O)CSc1nc2CCCc2c(=O)[nH]1)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M06 compound treatment 0.1847 0.0337 1.22 0.1977 0.0452 2.36 2.5356 0.9529 3122823 ChemDiv3_010830 COc1ccc(cc1OC)C2CC(=O)N(CC(=O)NC3CCCCC3)c4ccccc4S2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M07 compound treatment 0.1541 0.00307 0.11 0.1603 0.00775 0.41 0.3657 0.8691 3032222 ChemDiv3_010831 Cc1cc(C)c2c(=O)n(CC(=O)N3CCCCCC3)sc2n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M08 compound treatment 0.1632 0.0122 0.44 0.1643 0.0118 0.62 0.7473 0.9868 3122824 ChemDiv3_010832 CCn1ncc(C2=NOC(C2)C(=O)N3CCC(CC3)C(=O)N)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M09 compound treatment 0.1835 0.0325 1.18 0.185 0.0325 1.7 2.0346 0.984 3032227 ChemDiv3_010833 Cc1cccc(NC(=O)c2cc3sccc3n2C)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M10 compound treatment 0.2146 0.0636 2.31 0.2325 0.08 4.19 4.5912 0.9606 3122825 ChemDiv3_010834 CC(C)CCNc1nc2c(nnn2c3ccccc13)S(=O)(=O)c4cc(C)ccc4C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M11 compound treatment 0.2358 0.0848 3.08 0.2753 0.123 6.43 6.7197 0.9431 3032233 ChemDiv3_010835 CC1CC(C)CN(C1)C(=O)c2cc3sc(Cl)cc3n2C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M12 compound treatment 0.2204 0.0694 2.52 0.2365 0.084 4.39 4.8881 0.9651 3122826 ChemDiv3_010836 O=C(NCCC(c1ccccc1)c2ccccc2)c3cnc4ccccn4c3=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M13 compound treatment 0.1721 0.0211 0.76 0.1863 0.0338 1.77 1.7902 0.9298 3122827 ChemDiv3_010837 OC(=O)c1c2CCCCCc2nc3ccc(cc13)S(=O)(=O)N4CCC(CC4)C(=O)NC5CCCC5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M14 compound treatment 0.2464 0.0954 3.46 0.2461 0.0936 4.9 5.9108 0.9856 3033519 ChemDiv3_010838 CCOC(=O)c1cc(c2ccc(C)cc2)n(CC(=O)NCC3CCCO3)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M15 compound treatment 0.2002 0.0492 1.78 0.1879 0.0354 1.85 2.5706 0.9998 3033520 ChemDiv3_010839 COC(=O)c1ccc2O/C(=C\c3ccc(OCC=C)cc3)/C(=O)c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M16 compound treatment 0.1551 0.00407 0.15 0.1516 -9.48E-4 -0.05 0.0693 0.4449 3033521 ChemDiv3_010840 CCNC(=O)c1c(C)c(C(=O)OCC)n(CC)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M17 compound treatment 0.323 0.172 6.24 0.2907 0.138 7.23 9.5279 0.9973 3033522 ChemDiv3_010841 Cc1cccc2OCc3cc(sc3-c12)C(=O)N4CCN(CC4)c5ccc(Cl)cc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M18 compound treatment 0.1878 0.0368 1.33 0.2002 0.0477 2.49 2.7077 0.9571 3033523 ChemDiv3_010842 O=c1n(Cc2ccccc2)c(SCc3ccc(C#N)cc3)nc4ncccc14 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M19 compound treatment 0.5857 0.435 15.78 0.6094 0.457 23.92 28.068 0.9796 3033524 ChemDiv3_010843 CN(Cc1ccccc1)C(=O)c2cc3COc4ccccc4-c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M20 compound treatment 0.1489 -0.00213 -0.08 0.1659 0.0134 0.7 0.4395 0.625 3033525 ChemDiv3_010844 COc1cccc(NC(=O)CSc2ncnc3ccccc23)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M21 compound treatment 0.1671 0.0161 0.58 0.1771 0.0246 1.29 1.3213 0.9361 3122828 ChemDiv3_010845 CN1CCN(CC1)c2ccccc2NC(=O)c3cc4COc5ccccc5-c4s3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M22 compound treatment 0.1399 -0.0111 -0.4 0.167 0.0145 0.76 0.2493 0.2906 3122829 ChemDiv3_010846 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NC3CCCCC3)N4CCCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M23 mock treatment 0.157 0.00597 0.22 0.1647 0.0122 0.64 0.603 0.8973 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 M24 mock treatment 0.1618 0.0108 0.39 0.1474 -0.00515 -0.27 0.0858 0.1808 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N01 compound treatment 0.1651 0.0141 0.51 0.1762 0.0237 1.24 1.2366 0.9233 3033526 ChemDiv3_010847 O=c1n(Cc2ccccc2)c(=O)c3cccnc3n1CC#N 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N02 compound treatment 0.1435 -0.00753 -0.27 0.1467 -0.00585 -0.31 -0.4098 -0.9984 3033527 ChemDiv3_010848 CSc1ccc2nnc(c3ccc(F)cc3)n2n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N03 compound treatment 0.1853 0.0343 1.24 0.1805 0.028 1.46 1.9143 0.9967 3122830 ChemDiv3_010849 CCN(C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N04 compound treatment 0.1683 0.0173 0.63 0.1617 0.00915 0.48 0.782 0.9912 3033528 ChemDiv3_010850 COC(=O)CSc1ccc2nnc(c3ccc(OC)cc3)n2n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N05 compound treatment 0.1562 0.00517 0.19 0.1584 0.00585 0.31 0.3493 0.9723 3122831 ChemDiv3_010851 CCc1ccc(NC(=O)Cn2ncc3COc4ccccc4-c32)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N06 compound treatment 0.1467 -0.00433 -0.16 0.1538 0.00125 0.07 -0.0648 -0.3807 3122832 ChemDiv3_010852 Cc1ccc(NC(=O)CCc2nnc3ccc(nn23)N4CCC5(CC4)OCCO5)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N07 compound treatment 0.1456 -0.00543 -0.2 0.1492 -0.00335 -0.18 -0.2634 -0.9983 3033529 ChemDiv3_010853 C(Nc1nc2ccccc2n3cnnc13)c4cccnc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N08 compound treatment 0.1557 0.00467 0.17 0.1619 0.00935 0.49 0.466 0.8995 3122833 ChemDiv3_010854 Cn1c(C(=O)O)c(CNCCC2=CCCCC2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N09 compound treatment 0.1178 -0.0332 -1.21 0.1061 -0.0464 -2.43 -2.5723 -0.9477 3033530 ChemDiv3_010855 CC1CCCC(C)N1CCNc2nc3ccccc3c4nc(nn24)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N10 compound treatment 0.1251 -0.0259 -0.94 0.1308 -0.0217 -1.14 -1.4706 -0.9955 3122834 ChemDiv3_010856 OC(=O)c1c(CNCCc2ccc(Cl)cc2)c3ccccc3n1Cc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N11 compound treatment 0.1368 -0.0142 -0.52 0.1534 8.52E-4 0.04 -0.3337 -0.6437 3122835 ChemDiv3_010857 COc1ccc(CCNC(=O)C(Cc2ccccc2)n3cccc3)cc1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N12 compound treatment 0.3586 0.208 7.53 1.0835 0.931 48.74 39.789 0.8068 3033531 ChemDiv3_010858 Clc1cc(Cl)cc(NC(=O)CC2Oc3ccccc3NC2=O)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N13 compound treatment 0.5152 0.364 13.22 1.5927 1.44 75.39 62.6577 0.8186 3122836 ChemDiv3_010859 Cc1ccc2nc(NC(=O)C(Cc3ccccc3)n4cccc4)sc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N14 compound treatment 0.1444 -0.00663 -0.24 0.1548 0.00225 0.12 -0.0869 -0.3241 3033532 ChemDiv3_010860 COC(CNC(=O)c1csc2CCCCc12)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N15 compound treatment 0.152 9.69E-4 0.04 0.1508 -0.00175 -0.09 -0.0399 -0.4065 3122837 ChemDiv3_010861 CC(C)c1ccc(NC(=O)Cn2cccc2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N16 compound treatment 0.1614 0.0104 0.38 0.1631 0.0106 0.55 0.6567 0.9825 3033533 ChemDiv3_010862 O=C(NCCc1ccccc1)c2csc3CCCCCc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N17 compound treatment 0.16 0.00897 0.33 0.1712 0.0187 0.98 0.9206 0.8945 3122838 ChemDiv3_010863 Cc1ccc(CCNC(=O)C2(CCCCC2)NS(=O)(=O)c3cccc4cccnc34)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N18 compound treatment 0.1657 0.0147 0.53 0.159 0.00645 0.34 0.6153 0.9759 3122839 ChemDiv3_010864 Cc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)c3cc4ccccc4oc3=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N19 compound treatment 0.1403 -0.0107 -0.39 0.1504 -0.00215 -0.11 -0.355 -0.8755 3033534 ChemDiv3_010865 CN(CC(=O)Nc1cccnc1)S(=O)(=O)c2cccc3cccnc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N20 compound treatment 0.1456 -0.00543 -0.2 0.1406 -0.0119 -0.63 -0.5817 -0.887 3122840 ChemDiv3_010866 COc1ccc(N(C2CS(=O)(=O)C=C2)C(=O)c3cc(C)cc(C)c3)c(OC)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N21 compound treatment 0.1426 -0.00843 -0.31 0.1386 -0.0139 -0.73 -0.7327 -0.9255 3033535 ChemDiv3_010867 CC(C)NC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c4ccccc4n12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N22 compound treatment 0.2046 0.0536 1.94 0.2395 0.087 4.55 4.5937 0.928 3122841 ChemDiv3_010868 Cc1cccc(c1)n2c(SCC(=O)NCc3ccccc3)nc4c5ccccc5oc4c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N23 mock treatment 0.1461 -0.00493 -0.18 0.156 0.00345 0.18 0.0012 0.0047 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 N24 mock treatment 0.1505 -5.31E-4 -0.02 0.1507 -0.00185 -0.1 -0.0821 -0.8317 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O01 compound treatment 0.1753 0.0243 0.88 0.1848 0.0323 1.69 1.8168 0.954 3122842 ChemDiv3_010869 CCOc1ccc(CCNC(=O)C2CC(=O)OC2c3ccc(OC)c(OC)c3)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O02 compound treatment 0.1682 0.0172 0.62 0.1677 0.0152 0.79 1.0015 0.9929 3033536 ChemDiv3_010870 COc1cc(CCNc2ccc3nnc(c4ccccc4)n3n2)cc(OC)c1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O03 compound treatment 0.1588 0.00777 0.28 0.1651 0.0126 0.66 0.664 0.9287 3122843 ChemDiv3_010871 CCc1cccc(NC(=O)CSc2nc3CCCCc3c(=O)[nH]2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O04 compound treatment 0.1497 -0.00133 -0.05 0.1502 -0.00235 -0.12 -0.1211 -0.9168 3033537 ChemDiv3_010872 NC(=O)CN1C(=O)CC(Sc2ccccc12)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O05 compound treatment 0.151 -3.13E-5 0.0 0.1582 0.00565 0.3 0.2084 0.7044 3122844 ChemDiv3_010873 O=c1cc(CSc2nc3CCCc3c(=O)[nH]2)nc4ccccn14 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O06 compound treatment 0.1535 0.00247 0.09 0.1617 0.00915 0.48 0.4021 0.8251 3122845 ChemDiv3_010874 COc1cc(cc(OC)c1OC)C2CC(=O)N(CC(=O)NCC3CCCO3)c4ccccc4S2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O07 compound treatment 0.6481 0.497 18.04 0.7438 0.591 30.95 34.6448 0.967 3033538 ChemDiv3_010875 Cc1ccc(Cn2c(cc3sccc23)C(=O)NCc4ccccc4)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O08 compound treatment 0.1508 -2.31E-4 -0.01 0.1453 -0.00725 -0.38 -0.2743 -0.7226 3122846 ChemDiv3_010876 CCc1ccc(NC(=O)C2CC(=NO2)c3cn(CC)nc3C)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O09 compound treatment 0.1451 -0.00593 -0.22 0.1405 -0.012 -0.63 -0.5982 -0.8976 3033539 ChemDiv3_010877 Cn1c(cc2sccc12)C(=O)NCCCN3CCCC3=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O10 compound treatment 0.1704 0.0194 0.7 0.1953 0.0428 2.24 2.0797 0.8865 3122847 ChemDiv3_010878 Cc1ccc(CNc2nc3c(nnn3c4ccccc24)S(=O)(=O)c5cc(C)ccc5C)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O11 compound treatment 0.1315 -0.0195 -0.71 0.1355 -0.017 -0.89 -1.1324 -0.9935 3033540 ChemDiv3_010879 CNC(=O)c1cc2sc(Cl)cc2n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O12 compound treatment 0.1556 0.00457 0.17 0.1465 -0.00605 -0.32 -0.1066 -0.2983 3123025 ChemDiv3_010880 CCN(C(=O)c1cnc2ccccn2c1=O)c3ccccc3C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O13 compound treatment 0.1448 -0.00623 -0.23 0.1482 -0.00435 -0.23 -0.3209 -1.0 3033541 ChemDiv3_010881 Cc1ccnc(NS(=O)(=O)c2ccc(cc2)N3N(O)c4ccccc4NC3=O)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O14 compound treatment 0.3291 0.178 6.46 0.2647 0.112 5.87 8.722 0.9988 3123026 ChemDiv3_010882 CCOC(=O)c1cc(c2ccc(C)cc2)n(CC(=O)NCC3COc4ccccc4O3)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O15 compound treatment 0.4521 0.301 10.93 0.4726 0.32 16.75 19.575 0.9786 3033542 ChemDiv3_010883 COC(=O)c1ccc2O/C(=C\c3ccc(C)o3)/C(=O)c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O16 compound treatment 0.3663 0.215 7.81 0.4409 0.288 15.1 16.1993 0.953 3123027 ChemDiv3_010884 COc1ccc(NC(=O)c2cccn(OCc3ccccc3)c2=O)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O17 compound treatment 0.1733 0.0223 0.81 0.1695 0.017 0.89 1.1991 0.9989 3123028 ChemDiv3_010885 Cc1cccc2OCc3cc(sc3-c12)C(=O)NCCN4CCN(CC4)c5cccc(Cl)c5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O18 compound treatment 0.2157 0.0647 2.35 0.2639 0.111 5.83 5.7818 0.9201 3033543 ChemDiv3_010886 Cc1ccc(Cn2c(SCC(=O)c3ccc(Br)cc3)nc4ncccc4c2=O)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O19 compound treatment 0.1623 0.0113 0.41 0.1581 0.00555 0.29 0.4947 0.986 3123029 ChemDiv3_010887 O=C(N1CCCC1)c2cc3COc4ccccc4-c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O20 compound treatment 0.1479 -0.00313 -0.11 0.1576 0.00505 0.26 0.1066 0.3704 3033544 ChemDiv3_010888 O=C(CSc1ncnc2ccccc12)NC3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O21 compound treatment 0.3196 0.169 6.12 0.2869 0.134 7.03 9.3 0.9976 3123030 ChemDiv3_010889 CC1CCCC(C)N1C(=O)c2cc3COc4ccccc4-c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O22 compound treatment 0.307 0.156 5.66 0.3096 0.157 8.22 9.8169 0.9834 3123031 ChemDiv3_010890 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCc3ccccc3)NC4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O23 mock treatment 0.1626 0.0116 0.42 0.1437 -0.00885 -0.46 -0.0306 -0.049 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 O24 mock treatment 0.1617 0.0107 0.39 0.1351 -0.0174 -0.91 -0.3721 -0.375 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P01 compound treatment 0.2054 0.0544 1.97 0.2196 0.0671 3.51 3.8775 0.9629 3033545 ChemDiv3_010891 NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c3cccnc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P02 compound treatment 0.1708 0.0198 0.72 0.1877 0.0352 1.84 1.8086 0.9157 3033546 ChemDiv3_010892 OC(=O)CSc1ccc2nnc(c3ccc(F)cc3)n2n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P03 compound treatment 0.1453 -0.00573 -0.21 0.1476 -0.00495 -0.26 -0.3303 -0.9941 3123032 ChemDiv3_010893 Cc1ccc2[nH]c(=O)c3cc(sc3c2c1)C(=O)NCCN4CCN(CC4)c5ccccc5F 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P04 compound treatment 0.2952 0.144 5.23 0.2497 0.0972 5.09 7.2967 0.9999 3123033 ChemDiv3_010894 CCOc1ccc(cc1)c2nnc3ccc(SCc4ccc(o4)C(=O)OC)nn23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P05 compound treatment 0.2546 0.104 3.76 0.2461 0.0936 4.9 6.1213 0.9915 3033547 ChemDiv3_010895 O=C(Cn1ncc2COc3ccccc3-c21)NCc4cccs4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P06 compound treatment 0.1326 -0.0184 -0.67 0.1629 0.0104 0.54 -0.0899 -0.1044 3123034 ChemDiv3_010896 Cc1ccc(NC(=O)CCc2nnc3ccc(nn23)N4CCN(CC4)C5CCCCC5)cc1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P07 compound treatment 0.137 -0.014 -0.51 0.1613 0.00875 0.46 -0.0362 -0.0528 3033548 ChemDiv3_010897 CC1CCCCN1c2nc3ccccc3n4cnnc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P08 compound treatment 0.1725 0.0215 0.78 0.1684 0.0159 0.83 1.1378 0.9995 3123035 ChemDiv3_010898 OC(=O)c1[nH]c2ccccc2c1CNC3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P09 compound treatment 0.1429 -0.00813 -0.3 0.1575 0.00495 0.26 -0.0254 -0.0647 3123036 ChemDiv3_010899 C(CNc1nc2ccccc2c3nc(nn13)c4cccnc4)CN5CCCCCC5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P10 compound treatment 0.1514 3.69E-4 0.01 0.1763 0.0238 1.24 0.8887 0.7147 3033549 ChemDiv3_010900 CC(C)CCNCc1c(C(=O)O)n(Cc2ccccc2)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P11 compound treatment 0.6307 0.48 17.41 0.6068 0.454 23.78 29.1268 0.9883 3123037 ChemDiv3_010901 CCc1ccc(NC(=O)C(Cc2ccccc2)n3cccc3)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P12 compound treatment 0.159 0.00797 0.29 0.1556 0.00305 0.16 0.3175 0.9608 3033550 ChemDiv3_010902 COc1ccc(CNC(=O)CC2Oc3ccccc3NC2=O)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P13 compound treatment 0.124 -0.027 -0.98 0.1398 -0.0127 -0.67 -1.1657 -0.9824 3123038 ChemDiv3_010903 CN1CCN(CC1)c2ccccc2NC(=O)C(Cc3ccccc3)n4cccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P14 compound treatment 0.2042 0.0532 1.93 0.1686 0.0161 0.84 1.9589 0.9306 3033551 ChemDiv3_010904 CC(C)CCNC(=O)c1csc2CCCCc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P15 compound treatment 0.1654 0.0144 0.52 0.1427 -0.00985 -0.52 0.0042 0.0058 3123039 ChemDiv3_010905 CCc1cccc(NC(=O)Cn2cccc2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P16 compound treatment 0.146 -0.00503 -0.18 0.143 -0.00955 -0.5 -0.4826 -0.9068 3123040 ChemDiv3_010906 CCN1CCCC1CNC(=O)c2csc3CCCCCc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P17 compound treatment 0.2201 0.0691 2.51 0.208 0.0555 2.9 3.8254 0.9973 3033552 ChemDiv3_010907 Cc1ccc(NC(=O)C2(CCCCC2)NS(=O)(=O)c3cccc4cccnc34)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P18 compound treatment 0.6551 0.504 18.3 1.3599 1.21 63.21 57.6308 0.8758 3123041 ChemDiv3_010908 O=C(Cc1cccs1)N(C2CS(=O)(=O)C=C2)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P19 compound treatment 0.1304 -0.0206 -0.75 0.1343 -0.0182 -0.96 -1.205 -0.9927 3123042 ChemDiv3_010909 CN(CC(=O)N1CCc2ccccc12)S(=O)(=O)c3cccc4cccnc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P20 compound treatment 0.1282 -0.0228 -0.83 0.146 -0.00655 -0.34 -0.8284 -0.9237 3033553 ChemDiv3_010910 CCC(=O)N(C1CS(=O)(=O)C=C1)c2ccc(OC)cc2OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P21 compound treatment 0.3381 0.187 6.79 0.2868 0.134 7.03 9.7711 0.9999 3123043 ChemDiv3_010911 Cc1cccc(CCNC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c5ccccc5n23)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P22 compound treatment 0.2741 0.123 4.47 0.3165 0.164 8.58 9.2278 0.9537 3033554 ChemDiv3_010912 COc1cccc(c1)n2c(SCC(=O)Nc3ccccc3)nc4c5ccccc5oc4c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P23 mock treatment 0.1646 0.0136 0.49 0.1792 0.0267 1.4 1.3348 0.9022 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2031 P24 mock treatment 0.1907 0.0397 1.44 0.1485 -0.00405 -0.21 0.8683 0.5966 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A01 compound treatment 0.2128 0.0612 2.22 0.2452 0.0815 4.27 4.5871 0.9536 3123044 ChemDiv3_010913 Cc1ccc(NC(=O)CSc2nc3c4ccccc4oc3c(=O)n2Cc5ccc(F)cc5)c(C)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A02 compound treatment 0.1404 -0.0112 -0.41 0.1529 -0.0108 -0.56 -0.6879 -0.9873 3033555 ChemDiv3_010914 CCOC(=O)c1oc2ccc3OC(C)(C)CC(=O)c3c2c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A03 compound treatment 0.1566 0.00496 0.18 0.1583 -0.00539 -0.28 -0.0722 -0.2158 3033768 ChemDiv3_010915 CCc1ccc(cc1)C(=O)c2cnc3cc4OCOc4cc3c2N5CCCC5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A04 compound treatment 0.2272 0.0756 2.74 0.2378 0.0741 3.88 4.6828 0.9856 3033769 ChemDiv3_010916 O=C(N1CCC(Cc2ccccc2)CC1)c3ccc4Sc5ccccc5C(=O)Nc4c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A05 compound treatment 0.1302 -0.0214 -0.78 0.128 -0.0357 -1.87 -1.8714 -0.9247 3033771 ChemDiv3_010917 COc1ccc(cc1)S(=O)(=O)c2c(cnc3cc(OC)c(OC)cc23)C(=O)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A06 compound treatment 0.3443 0.193 6.99 0.4055 0.242 12.66 13.8962 0.9609 3033773 ChemDiv3_010918 Cc1cc2n(Cc3ccc(Cl)cc3)c(cc2o1)C(=O)NCc4ccc(Cl)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A07 compound treatment 0.1686 0.017 0.62 0.1639 2.14E-4 0.01 0.4431 0.7198 3033775 ChemDiv3_010919 COC(=O)c1cc2oc(C)cc2n1CC(=O)N3CC(C)CC(C)C3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A08 compound treatment 0.1634 0.0118 0.43 0.1565 -0.00719 -0.38 0.0357 0.0628 3033776 ChemDiv3_010920 O=C(Cn1ncc2ccccc12)NCc3cccnc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A09 compound treatment 0.2251 0.0735 2.67 0.2348 0.0711 3.72 4.5178 0.9866 3123045 ChemDiv3_010921 COC(=O)c1cc2sc(Cl)cc2n1CC(=O)Nc3ccc(C)c(C)c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A10 compound treatment 0.1586 0.00696 0.25 0.1631 -5.86E-4 -0.03 0.1568 0.6166 3033778 ChemDiv3_010922 CC(CCc1ccco1)NC(=O)Cn2ncc3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A11 compound treatment 0.1963 0.0447 1.62 0.1994 0.0357 1.87 2.4682 0.9975 3123046 ChemDiv3_010923 CCn1c(cc2sccc12)C(=O)N3CCCC(C3)C(=O)NC(C)c4ccc5OCCOc5c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A12 compound treatment 0.1586 0.00696 0.25 0.1601 -0.00359 -0.19 0.0458 0.1455 3033780 ChemDiv3_010924 COC(=O)c1cc2sccc2n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A13 compound treatment 0.5883 0.437 15.85 0.6448 0.481 25.19 29.0172 0.9751 3123047 ChemDiv3_010925 CC(C)CCNC(=O)C1CCN(CC1)C(=O)c2cc3sccc3n2Cc4ccc(F)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A14 compound treatment 0.1947 0.0431 1.56 0.2064 0.0427 2.24 2.6863 0.9847 3033782 ChemDiv3_010926 CCc1ccc(NC(=O)Cn2c(cc3oc4ccccc4c23)C(=O)OC)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A15 compound treatment 0.1488 -0.00284 -0.1 0.1502 -0.0135 -0.71 -0.5722 -0.802 3123048 ChemDiv3_010927 CCCNC(=O)c1ccc(CSc2nc3cnccc3[nH]2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A16 compound treatment 0.1828 0.0312 1.13 0.2109 0.0472 2.47 2.5474 0.9372 3123049 ChemDiv3_010928 CCC(C(=O)NCc1cc(Br)ccc1OC)n2nc(C)n3c4ccoc4cc3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A17 compound treatment 0.1574 0.00576 0.21 0.1582 -0.00549 -0.29 -0.0553 -0.1558 3033784 ChemDiv3_010929 O=C(NCc1cccnc1)C2=CCN(CC2)S(=O)(=O)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A18 compound treatment 0.2124 0.0608 2.21 0.2122 0.0485 2.54 3.3553 0.9975 3123050 ChemDiv3_010930 CN(Cc1ccccc1)c2nnc(NC(=O)c3cc(on3)c4ccc(Br)cc4)s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A19 compound treatment 0.1595 0.00786 0.29 0.1657 0.00201 0.11 0.2762 0.9084 3033786 ChemDiv3_010931 CCc1nn(CC(=O)N2CCC(CC2)C(=O)N)c(=O)c3cc4sccc4n13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A20 compound treatment 0.1426 -0.00904 -0.33 0.1512 -0.0125 -0.65 -0.6943 -0.9492 3123051 ChemDiv3_010932 Cc1c(oc2ccc3OC(C)(C)CC(=O)c3c12)C(=O)N4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A21 compound treatment 0.186 0.0344 1.25 0.1837 0.02 1.05 1.6227 0.9962 3033788 ChemDiv3_010933 CCCNC(=O)Cn1ncn2c3cc(CC)sc3cc2c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A22 compound treatment 2.3136 2.16 78.48 2.2005 2.04 106.63 130.8881 0.9886 3123230 ChemDiv3_010934 COc1ccc(CNC(=O)C2CSC(=O)C2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A23 mock treatment 0.1514 -2.44E-4 -0.01 0.1645 8.14E-4 0.04 0.0239 0.5485 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 A24 mock treatment 0.1564 0.00476 0.17 0.1599 -0.00379 -0.2 -0.0181 -0.0688 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B01 compound treatment 0.1449 -0.00674 -0.24 0.1656 0.00191 0.1 -0.1022 -0.3866 3123231 ChemDiv3_010935 O=C(Cn1c(cc2ccccc12)c3cccs3)N4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B02 compound treatment 0.1532 0.00156 0.06 0.1645 8.14E-4 0.04 0.0701 0.9903 3033790 ChemDiv3_010936 CCc1ccc(NC(=O)Cn2cnc3n(ncc3c2=O)c4ccccc4)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B03 compound treatment 0.2014 0.0498 1.81 0.2653 0.102 5.32 5.0386 0.8969 1116319 ChemDiv3_010937 OC(=O)C1CSC(N1)c2ccccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B04 compound treatment 0.1482 -0.00344 -0.13 0.1475 -0.0162 -0.85 -0.6876 -0.8027 3123232 ChemDiv3_010938 COc1ccccc1NC(=O)Cn2cnc3n(ncc3c2=O)C(C)(C)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B05 compound treatment 0.5251 0.373 13.56 0.5132 0.35 18.3 22.5235 0.9891 3123233 ChemDiv3_010939 CCOc1cc2sc(nc2cc1Br)N3CCC(CC3)C(=O)N(C)Cc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B06 compound treatment 0.1098 -0.0418 -1.52 0.1118 -0.0519 -2.72 -2.9947 -0.9623 3033793 ChemDiv3_010940 O=C(Nc1ccc2nc3CCCCn3c(=O)c2c1)c4ccccn4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B07 compound treatment 0.2134 0.0618 2.24 0.2058 0.0421 2.2 3.144 1.0 3123234 ChemDiv3_010941 CCOC(=O)N1CCC(CC1)NC(=O)c2ccc3c(c2)sc4nc(cn43)c5ccc(OC)cc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B08 compound treatment 0.1101 -0.0415 -1.51 0.1238 -0.0399 -2.09 -2.5428 -0.9872 3033795 ChemDiv3_010942 Clc1ccc(OCC(=O)Nc2ccc3nc4CCCCCn4c(=O)c3c2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B09 compound treatment 0.1959 0.0443 1.61 0.2073 0.0436 2.28 2.7504 0.9852 3033829 ChemDiv3_010943 N/C(=N/O)/c1ccccc1N 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B10 compound treatment 0.1417 -0.00994 -0.36 0.1652 0.00151 0.08 -0.1992 -0.539 3033831 ChemDiv3_010944 CCNc1sc(nc1S(=O)(=O)c2ccc(Cl)cc2)S(=O)(=O)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B11 compound treatment 0.1317 -0.0199 -0.72 0.1415 -0.0222 -1.16 -1.3332 -0.9741 3033833 ChemDiv3_010945 FC(F)(F)c1cccc(NC(=O)NC2CN(Cc3ccccc3)C(=O)C2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B12 compound treatment 0.1561 0.00446 0.16 0.1583 -0.00539 -0.28 -0.085 -0.2615 3033834 ChemDiv3_010946 O=C(NC1CCCCCC1)c2ccc3c(=O)n4CCCCCc4nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B13 compound treatment 0.2313 0.0797 2.89 0.2692 0.106 5.52 5.9504 0.9544 3033835 ChemDiv3_010947 CCc1cccc(NC(=O)CCCN2C(=O)COc3ccc(C)cc23)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B14 compound treatment 0.27 0.118 4.3 0.2912 0.128 6.68 7.7581 0.9773 3033837 ChemDiv3_010948 O=C(NCCC1=CCCCC1)c2cc3CSc4ccccc4-c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B15 compound treatment 0.2464 0.0948 3.44 0.2823 0.119 6.21 6.8229 0.9612 3033838 ChemDiv3_010949 COC(=O)c1ccc(c2ccco2)n1Cc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B16 compound treatment 0.1594 0.00776 0.28 0.1568 -0.00689 -0.36 -0.0558 -0.1221 3123235 ChemDiv3_010950 CN(CC(=O)Nc1ccc(NC(=O)C)cc1)S(=O)(=O)c2ccc3nc(C)sc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B17 compound treatment 0.1468 -0.00484 -0.18 0.1471 -0.0166 -0.87 -0.7383 -0.8334 3033841 ChemDiv3_010951 COC(CNC(=O)Cn1nc(c2ccccc2)c3cc(Cl)ccc13)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B18 compound treatment 0.2256 0.074 2.68 0.1956 0.0319 1.67 3.0796 0.974 3123236 ChemDiv3_010952 COc1ccc(OC)c(CCNC(=O)Cn2cccc2C(=O)c3ccccc3)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B19 compound treatment 0.1578 0.00616 0.22 0.1602 -0.00349 -0.18 0.029 0.1004 3033842 ChemDiv3_010953 O=C(N1CCOc2ccccc12)n3ccnc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B20 compound treatment 0.1473 -0.00434 -0.16 0.1539 -0.00979 -0.51 -0.4737 -0.8838 3123237 ChemDiv3_010954 CCCNC(=O)c1ccc2nc(sc2c1)N3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B21 compound treatment 0.1544 0.00276 0.1 0.1688 0.00511 0.27 0.26 0.9099 3033845 ChemDiv3_010955 OC(=O)C1CCN(CC1)C(=O)N2CCOc3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B22 compound treatment 0.1781 0.0265 0.96 0.1769 0.0132 0.69 1.1682 0.987 3123238 ChemDiv3_010956 CCc1cccc(NC(=O)c2sc(nc2C)n3cccc3)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B23 mock treatment 0.1523 6.56E-4 0.02 0.1559 -0.00779 -0.41 -0.2714 -0.6646 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 B24 mock treatment 0.1503 -0.00134 -0.05 0.1674 0.00371 0.19 0.103 0.5138 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C01 compound treatment 0.2377 0.0861 3.12 0.2607 0.097 5.08 5.8 0.9728 3123239 ChemDiv3_010957 COc1ccccc1NC(=O)CSc2nc3c4ccccc4oc3c(=O)n2Cc5ccc(F)cc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C02 compound treatment 0.2061 0.0545 1.98 0.2164 0.0527 2.76 3.349 0.9866 1358704 ChemDiv3_010958 CCOC(=O)Cc1csc(NC(=O)Nc2cccs2)n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C03 compound treatment 0.2224 0.0708 2.57 0.2477 0.084 4.4 4.9261 0.9672 3123240 ChemDiv3_010959 CC1CCN(CC1)c2c(cnc3ccccc23)S(=O)(=O)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C04 compound treatment 0.1539 0.00226 0.08 0.1658 0.00211 0.11 0.1362 0.989 3033848 ChemDiv3_010960 CNC(=O)c1ccc2Sc3ccccc3C(=O)Nc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C05 compound treatment 0.1547 0.00306 0.11 0.1715 0.00781 0.41 0.3677 0.8675 3123241 ChemDiv3_010961 O=C(NCc1ccccc1)c2cc3CS(=O)(=O)Cc3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C06 compound treatment 0.2358 0.0842 3.05 0.2749 0.111 5.82 6.2769 0.9547 3033851 ChemDiv3_010962 CC(CCc1ccccc1)NC(=O)c2c(C)c(C)sc2n3cccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C07 compound treatment 0.187 0.0354 1.28 0.1894 0.0257 1.35 1.8593 0.9997 3123242 ChemDiv3_010963 COC(=O)c1cc2oc(C)cc2n1CC(=O)Cc3ccc(OC)cc3OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C08 compound treatment 0.1755 0.0239 0.87 0.1625 -0.00119 -0.06 0.5684 0.6547 3123243 ChemDiv3_010964 O=C(Cn1ncc2ccccc12)NC3CCCc4ccccc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C09 compound treatment 0.1948 0.0432 1.57 0.1827 0.019 1.0 1.8115 0.976 3033852 ChemDiv3_010965 CCC(C(=O)NC1CCCCC1)n2c(cc3sc(Cl)cc23)C(=O)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C10 compound treatment 0.2662 0.115 4.16 0.2662 0.103 5.37 6.7351 0.992 3123244 ChemDiv3_010966 COc1ccc(Br)cc1CNC(=O)c2cc(c3ccccc3)n(C)c2C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C11 compound treatment 0.2857 0.134 4.87 0.2774 0.114 5.95 7.6502 0.995 3123245 ChemDiv3_010967 CCn1c(cc2sccc12)C(=O)N3CCCC(C3)C(=O)N4CCN(CC4)c5cccc(C)c5C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C12 compound treatment 0.1455 -0.00614 -0.22 0.1456 -0.0181 -0.95 -0.8272 -0.8504 3033882 ChemDiv3_010968 COC(=O)c1cc2sc(Cl)cc2[nH]1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C13 compound treatment 0.2376 0.086 3.12 0.2482 0.0845 4.42 5.3347 0.9854 3033883 ChemDiv3_010969 CC1CCCCC1NC(=O)C2CCN(CC2)C(=O)c3cc4sccc4n3Cc5ccc(F)cc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C14 compound treatment 0.2441 0.0925 3.36 0.2335 0.0698 3.65 4.9574 0.9991 3033884 ChemDiv3_010970 COC(=O)c1cc2oc3ccccc3c2n1CC(=O)N4CCCc5ccccc45 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C15 compound treatment 0.1409 -0.0107 -0.39 0.1497 -0.014 -0.73 -0.7935 -0.9565 3033886 ChemDiv3_010971 CC1CCN(CC1)C(=O)c2ccc(CSc3nc4cnccc4[nH]3)cc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C16 compound treatment 0.1495 -0.00214 -0.08 0.1581 -0.00559 -0.29 -0.2618 -0.8652 3033887 ChemDiv3_010972 CCc1nn(CC(=O)OC)c(=O)c2cc3sc(C)cc3n12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C17 compound treatment 0.2043 0.0527 1.91 0.2757 0.112 5.86 5.498 0.8914 3033889 ChemDiv3_010973 Cc1ccc(C)c(NC(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C18 compound treatment 0.2418 0.0902 3.27 0.2419 0.0782 4.09 5.2093 0.9938 3123246 ChemDiv3_010974 Fc1cccc2sc3c(ncnc3c12)N4CCC(CC4)C(=O)N5CCCCCC5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C19 compound treatment 0.1292 -0.0224 -0.81 0.1341 -0.0296 -1.55 -1.6713 -0.955 3033890 ChemDiv3_010975 CN(Cc1ccccc1)C(=O)CCCn2nc(C)n3c4ccsc4cc3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C20 compound treatment 0.2638 0.112 4.07 0.2896 0.126 6.59 7.5397 0.9732 3123247 ChemDiv3_010976 O=C(NCc1ccccc1)c2ccc(cc2)N3C(=O)Cn4c(cc5sccc45)C3=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C21 compound treatment 0.2192 0.0676 2.45 0.2424 0.0787 4.12 4.6477 0.9693 3033892 ChemDiv3_010977 CCc1cc2c(cc3c(=O)n(CC(=O)N4CC(C)CC(C)C4)nc(CC)n23)s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C22 compound treatment 0.4905 0.339 12.3 0.4691 0.305 15.99 20.003 0.9916 3123248 ChemDiv3_010978 CCc1ccc(NCc2cn(nc2c3cccs3)c4ccccc4)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C23 mock treatment 0.1372 -0.0144 -0.52 0.1622 -0.00149 -0.08 -0.4257 -0.8032 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 C24 mock treatment 0.1627 0.0111 0.4 0.1799 0.0162 0.85 0.884 0.9415 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D01 compound treatment 0.1647 0.0131 0.47 0.1513 -0.0124 -0.65 -0.1234 -0.1536 3123249 ChemDiv3_010979 CC1CC(C)CN(CCCNC(=O)Cn2ncn3c(C)c(C(=O)NC4CCCCC4)c(C)c3c2=O)C1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D02 compound treatment 0.1575 0.00586 0.21 0.1508 -0.0129 -0.67 -0.3267 -0.4619 3033894 ChemDiv3_010980 O=c1n(CC#N)cnc2n(ncc12)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D03 compound treatment 0.1611 0.00946 0.34 0.1701 0.00641 0.34 0.4801 0.9999 3033896 ChemDiv3_010981 COC(=O)Cn1ncn2nc(cc2c1=O)c3cccs3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D04 compound treatment 0.1566 0.00496 0.18 0.1586 -0.00509 -0.27 -0.0611 -0.19 3123250 ChemDiv3_010982 CC(C)(C)n1ncc2c(=O)n(CC(=O)NC3CCCCC3)cnc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D05 compound treatment 0.1614 0.00976 0.35 0.1693 0.00561 0.29 0.4582 0.9957 3033898 ChemDiv3_010983 C/C(=N\O)/c1ccc(O)cc1O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D06 compound treatment 0.1416 -0.01 -0.36 0.1437 -0.02 -1.05 -0.9976 -0.9004 3123251 ChemDiv3_010984 COc1ccc(CC(=O)Nc2ccc3nc4CCCCn4c(=O)c3c2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D07 compound treatment 0.124 -0.0276 -1.0 0.1163 -0.0474 -2.48 -2.4636 -0.9207 3123252 ChemDiv3_010985 CCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(c2)sc4nc(cn43)c5ccc(OC)cc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D08 compound treatment 0.1422 -0.00944 -0.34 0.1625 -0.00119 -0.06 -0.2863 -0.8218 3033901 ChemDiv3_010986 CN(CC(=O)N1CCC(=CC1)c2ccccc2)S(=O)(=O)c3c[nH]cn3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D09 compound treatment 0.1382 -0.0134 -0.49 0.1551 -0.00859 -0.45 -0.6629 -0.9992 3033902 ChemDiv3_010987 OC(=O)c1csc2CCCCCc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D10 compound treatment 0.3877 0.236 8.57 0.3901 0.226 11.85 14.4401 0.9873 3123253 ChemDiv3_010988 CCN(Cc1ccccc1)c2sc(nc2S(=O)(=O)c3ccc(C)cc3)S(=O)(=O)CC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D11 compound treatment 0.1437 -0.00794 -0.29 0.1456 -0.0181 -0.95 -0.8734 -0.8824 3033904 ChemDiv3_010989 Fc1ccc(NC(=O)NC2CN(Cc3ccccc3)C(=O)C2)c(F)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D12 compound treatment 0.1356 -0.016 -0.58 0.145 -0.0187 -0.98 -1.1035 -0.9693 3123254 ChemDiv3_010990 CCN1CCCC1CNC(=O)c2ccc3c(=O)n4CCCCCc4nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D13 compound treatment 0.1434 -0.00824 -0.3 0.1567 -0.00699 -0.37 -0.4702 -0.995 3033905 ChemDiv3_010991 CC(C)(C)OC(=O)N1CCC(CC1)C(=O)N2CCCCC2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D14 compound treatment 0.2353 0.0837 3.04 0.2402 0.0765 4.01 4.9795 0.9907 3123255 ChemDiv3_010992 CN(C(=O)c1cc2CSc3ccccc3-c2s1)c4cc(C)ccc4C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D15 compound treatment 0.1413 -0.0103 -0.38 0.1584 -0.00529 -0.28 -0.4612 -0.9887 3033907 ChemDiv3_010993 COC(=O)c1cnn(c1N)c2ccccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D16 compound treatment 0.2197 0.0681 2.47 0.3081 0.144 7.56 7.0926 0.8918 3123256 ChemDiv3_010994 COC(=O)c1ccc2N3CCCC3C(=O)N(Cc4nc(oc4C)c5cccc(Cl)c5)c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D17 compound treatment 0.1533 0.00166 0.06 0.1784 0.0147 0.77 0.5872 0.76 3033909 ChemDiv3_010995 Cc1ccc(Cn2c3ccccc3c4cn[nH]c(=O)c24)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D18 compound treatment 0.1485 -0.00314 -0.11 0.17 0.00631 0.33 0.153 0.4376 3123257 ChemDiv3_010996 O=C(Cn1cccc1C(=O)c2ccccc2)N3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D19 compound treatment 0.1337 -0.0179 -0.65 0.1494 -0.0143 -0.75 -0.9894 -0.9976 3033942 ChemDiv3_010997 COC(=O)Cn1ncc2c3ccccc3n(Cc4cc(C)ccc4C)c2c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D20 compound treatment 0.14 -0.0116 -0.42 0.1456 -0.0181 -0.95 -0.9684 -0.9339 3033944 ChemDiv3_010998 CCNC(=O)c1ccc2nc(sc2c1)N3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D21 compound treatment 0.1404 -0.0112 -0.41 0.1634 -2.86E-4 -0.01 -0.2992 -0.7326 3033945 ChemDiv3_010999 COC(=O)Cn1c(=O)c2cccn2c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D22 compound treatment 0.1337 -0.0179 -0.65 0.165 0.00131 0.07 -0.4119 -0.6289 3033947 ChemDiv3_011000 Fc1cccc(NC(=O)C2CCN(CC2)c3ncnc4c3sc5cccc(F)c54)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D23 mock treatment 0.1429 -0.00874 -0.32 0.1665 0.00281 0.15 -0.1203 -0.3437 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 D24 mock treatment 0.152 3.56E-4 0.01 0.1789 0.0152 0.8 0.5723 0.7185 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E01 compound treatment 0.2281 0.0765 2.78 0.3106 0.147 7.69 7.4008 0.9051 3033948 ChemDiv3_011001 CC(C)n1c(SCC(=O)N)nc2c3ccccc3oc2c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E02 compound treatment 0.3937 0.242 8.79 0.4831 0.319 16.72 18.0367 0.9549 3033950 ChemDiv3_011002 CC1CCN(Cc2ccc(NC(=O)Nc3cccs3)cc2)CC1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E03 compound treatment 0.1391 -0.0125 -0.46 0.1454 -0.0183 -0.96 -0.9989 -0.9423 3033951 ChemDiv3_011003 O=S(=O)(c1ccccc1)c2cnc3ccccc3c2N4CCC5(CC4)OCCO5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E04 compound treatment 0.3235 0.172 6.24 0.3585 0.195 10.2 11.6225 0.9722 3120200 ChemDiv3_011004 CCC(Cc1ccccc1)NC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E05 compound treatment 0.1708 0.0192 0.7 0.2036 0.0399 2.09 1.9692 0.8942 3033953 ChemDiv3_011005 O=C(NC1CCCC1)c2cc3CS(=O)(=O)Cc3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E06 compound treatment 0.2667 0.115 4.18 0.3031 0.139 7.3 8.1139 0.9649 3120201 ChemDiv3_011006 COc1ccc(NC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)cc1Cl 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E07 compound treatment 0.1612 0.00956 0.35 0.1845 0.0208 1.09 1.0158 0.8883 3033955 ChemDiv3_011007 COC(=O)c1cc2sccc2n1CC(=O)Nc3ccc(cc3)C(C)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E08 compound treatment 0.1616 0.00996 0.36 0.146 -0.0177 -0.93 -0.3992 -0.4016 3120202 ChemDiv3_011008 CC(CNC(=O)Cn1ncc2ccccc12)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E09 compound treatment 0.1529 0.00126 0.05 0.1504 -0.0133 -0.7 -0.4596 -0.6593 3120203 ChemDiv3_011009 COC(=O)c1cc2ccsc2n1CC(=O)N3CCCc4ccccc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E10 compound treatment 0.2179 0.0663 2.4 0.3867 0.223 11.67 9.956 0.8352 3033957 ChemDiv3_011010 Cc1ccc(CN2C(=O)CSc3ccc(NC(=O)Nc4cccc5ccccc45)cc23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E11 compound treatment 0.1596 0.00796 0.29 0.1699 0.00621 0.33 0.4342 0.9982 3120204 ChemDiv3_011011 CCn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)NCc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E12 compound treatment 0.1583 0.00666 0.24 0.1836 0.0199 1.04 0.908 0.8485 3033959 ChemDiv3_011012 Cn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E13 compound treatment 0.572 0.42 15.26 0.653 0.489 25.62 28.9023 0.9694 3120205 ChemDiv3_011013 Fc1ccc(Cn2c(cc3sccc23)C(=O)N4CCC(CC4)C(=O)NCCC5=CCCCC5)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E14 compound treatment 0.177 0.0254 0.92 0.1938 0.0301 1.58 1.7655 0.9672 3120206 ChemDiv3_011014 COC(=O)c1cc2oc3ccccc3c2n1CC(=O)NCCC4=CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E15 compound treatment 0.1496 -0.00204 -0.07 0.1451 -0.0186 -0.97 -0.7405 -0.7588 3033962 ChemDiv3_011015 CC1CC(C)CN(C1)C(=O)c2ccc(CSc3nc4cnccc4[nH]3)cc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E16 compound treatment 0.1591 0.00746 0.27 0.1559 -0.00779 -0.41 -0.0968 -0.1979 3120207 ChemDiv3_011016 CCc1cc2c(cc3c(=O)[nH]ncn23)s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E17 compound treatment 0.1425 -0.00914 -0.33 0.1582 -0.00549 -0.29 -0.4378 -0.9974 3120208 ChemDiv3_011017 CCc1nnc(NC(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3)s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E18 compound treatment 0.4282 0.277 10.04 0.4781 0.314 16.46 18.7371 0.9719 3033965 ChemDiv3_011018 CCc1ccc(NC(=O)c2sccc2n3cccc3)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E19 compound treatment 0.1406 -0.011 -0.4 0.1581 -0.00559 -0.29 -0.4902 -0.988 3120209 ChemDiv3_011019 CC(C)NC(=O)CCCn1nc(C)n2c3ccsc3cc2c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E20 compound treatment 0.1419 -0.00974 -0.35 0.1606 -0.00309 -0.16 -0.3643 -0.937 3033967 ChemDiv3_011020 Cc1cc(=O)nc2c3ccccc3n(CC(=O)N4CCCC4)n12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E21 compound treatment 0.3645 0.213 7.73 0.356 0.192 10.07 12.5823 0.9915 3034002 ChemDiv3_011021 CCOC(=O)N1CCC(CC1)NC(=O)Cn2nc(CC)n3c4cc(CC)sc4cc3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E22 compound treatment 0.2983 0.147 5.32 0.3071 0.143 7.51 9.073 0.9858 3034004 ChemDiv3_011022 Fc1ccc(NCc2cn(nc2c3cccs3)c4ccccc4)c(F)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E23 mock treatment 0.1712 0.0196 0.71 0.162 -0.00169 -0.09 0.4395 0.6144 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 E24 mock treatment 0.1531 0.00146 0.05 0.1549 -0.00879 -0.46 -0.2879 -0.6218 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F01 compound treatment 0.1411 -0.0105 -0.38 0.1452 -0.0185 -0.97 -0.9549 -0.9176 3034005 ChemDiv3_011023 Clc1ccccc1CNC(=O)C2=CSCCO2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F02 compound treatment 0.1775 0.0259 0.94 0.1738 0.0101 0.53 1.038 0.9633 3034007 ChemDiv3_011024 Clc1ccc(Cn2cnc3n(ncc3c2=O)c4ccc(Cl)cc4)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F03 compound treatment 0.1598 0.00816 0.3 0.1559 -0.00779 -0.41 -0.0789 -0.1566 3034009 ChemDiv3_011025 CCc1ccc(CNC(=O)CN2C(=O)CSc3ncccc23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F04 compound treatment 0.1436 -0.00804 -0.29 0.1466 -0.0171 -0.89 -0.8389 -0.8916 3034010 ChemDiv3_011026 CC(C)(C)n1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F05 compound treatment 0.1547 0.00306 0.11 0.1727 0.00901 0.47 0.4121 0.8502 3034012 ChemDiv3_011027 OC(=O)c1ccc2nc(sc2c1)N3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F06 compound treatment 0.1486 -0.00304 -0.11 0.1474 -0.0163 -0.85 -0.681 -0.7921 3120210 ChemDiv3_011028 COc1ccc(/C=C/C(=O)Nc2ccc3nc4CCCCn4c(=O)c3c2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F07 compound treatment 0.1834 0.0318 1.15 0.1774 0.0137 0.72 1.3227 0.974 3034013 ChemDiv3_011029 CCOC(=O)c1ccc2c(c1)sc3nc(cn32)c4ccc(C)cc4C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F08 compound treatment 0.1593 0.00766 0.28 0.1468 -0.0169 -0.88 -0.4286 -0.4625 3120211 ChemDiv3_011030 CSc1cccc(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F09 compound treatment 0.1426 -0.00904 -0.33 0.1538 -0.00989 -0.52 -0.5981 -0.9759 3034015 ChemDiv3_011031 Cc1c(oc2CCCC(=O)c12)C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F10 compound treatment 0.138 -0.0136 -0.5 0.1403 -0.0234 -1.22 -1.2159 -0.9207 3120212 ChemDiv3_011032 CCNc1sc(nc1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)CC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F11 compound treatment 0.1527 0.00106 0.04 0.1858 0.0221 1.16 0.8457 0.7301 3034018 ChemDiv3_011033 CC1(CC(=O)c2cc(O)ccc2O1)c3ccc(F)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F12 compound treatment 0.1377 -0.0139 -0.51 0.1497 -0.014 -0.73 -0.8756 -0.9837 3120213 ChemDiv3_011034 CCc1ccc(NC(=O)c2ccc3c(=O)n4CCCCCc4nc3c2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F13 compound treatment 0.1458 -0.00584 -0.21 0.1643 6.14E-4 0.03 -0.1273 -0.5932 3034020 ChemDiv3_011035 COC(=O)c1ccc([nH]1)c2ccco2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F14 compound treatment 0.3361 0.184 6.7 0.4502 0.287 15.0 15.3404 0.9339 3120214 ChemDiv3_011036 CCN(C(=O)c1cc2CSc3ccccc3-c2s1)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F15 compound treatment 0.164 0.0124 0.45 0.1672 0.00351 0.18 0.4472 0.9225 3034022 ChemDiv3_011037 CNC(=O)C1CCN(CC1)S(=O)(=O)c2ccc3n(C4CCCC4)c(C)nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F16 compound treatment 0.1455 -0.00614 -0.22 0.162 -0.00169 -0.09 -0.2201 -0.9177 3120215 ChemDiv3_011038 O=C(Cn1cccc1C(=O)c2ccccc2)NCc3ccccn3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F17 compound treatment 0.158 0.00636 0.23 0.1926 0.0289 1.51 1.2335 0.8056 3120216 ChemDiv3_011039 COC(=O)Cn1ncc2c3ccccc3n(Cc4cccc(Cl)c4)c2c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F18 compound treatment 0.1599 0.00826 0.3 0.1701 0.00641 0.34 0.4493 0.9984 3034024 ChemDiv3_011040 CNC(=O)Cn1cccc1C(=O)c2ccccc2C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F19 compound treatment 0.165 0.0134 0.48 0.1886 0.0249 1.3 1.2651 0.9092 3120217 ChemDiv3_011041 OC(=O)CCCn1c2ccccc2c3cn[nH]c(=O)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F20 compound treatment 0.141 -0.0106 -0.39 0.145 -0.0187 -0.98 -0.9649 -0.9174 3034027 ChemDiv3_011042 O=C(NCCCN1CCCCC1)c2ccc3nc(sc3c2)N4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F21 compound treatment 0.1467 -0.00494 -0.18 0.1603 -0.00339 -0.18 -0.2522 -1.0 3120218 ChemDiv3_011043 CCOC(=O)N1CCC(CC1)NC(=O)C2CCCN(C2)C(=O)N3CCOc4ccccc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F22 compound treatment 0.2811 0.129 4.7 0.2782 0.115 5.99 7.5617 0.9927 3034029 ChemDiv3_011044 Fc1cccc2sc3c(ncnc3c12)N4CCC(CC4)C(=O)NCc5cccs5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F23 mock treatment 0.1569 0.00526 0.19 0.1732 0.00951 0.5 0.4871 0.9133 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 F24 mock treatment 0.1639 0.0123 0.44 0.1793 0.0156 0.82 0.8926 0.9591 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G01 compound treatment 0.2566 0.105 3.81 0.2579 0.0942 4.93 6.1814 0.9919 3120219 ChemDiv3_011045 CCOc1ccccc1NC(=O)CSc2nc3c4ccccc4oc3c(=O)n2CCOC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G02 compound treatment 0.1503 -0.00134 -0.05 0.1599 -0.00379 -0.2 -0.1746 -0.8556 3034063 ChemDiv3_011046 Cc1ccc2n(ncc2c1)C(=O)CCCC(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G03 compound treatment 0.1471 -0.00454 -0.16 0.1539 -0.00979 -0.51 -0.4789 -0.8898 3034065 ChemDiv3_011047 CCc1ccc2ncc(c(N3CCCC3)c2c1)S(=O)(=O)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G04 compound treatment 0.1641 0.0125 0.45 0.1785 0.0148 0.78 0.8681 0.967 3034066 ChemDiv3_011048 O=C(N1CCN(CC1)c2ccccc2)c3ccc4Sc5ccccc5C(=O)Nc4c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G05 compound treatment 0.1719 0.0203 0.74 0.1802 0.0165 0.86 1.1312 0.9968 3034067 ChemDiv3_011049 CCCNC(=O)c1cc2CS(=O)(=O)Cc2s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G06 compound treatment 0.1603 0.00866 0.31 0.2031 0.0394 2.06 1.6812 0.8055 3034069 ChemDiv3_011050 Cc1cc(C)cc(NC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G07 compound treatment 0.1479 -0.00374 -0.14 0.1482 -0.0155 -0.81 -0.6693 -0.8143 3034070 ChemDiv3_011051 COC(=O)c1cc2sccc2n1Cc3cc(=O)n4ccccc4n3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G08 compound treatment 0.1573 0.00566 0.21 0.1484 -0.0153 -0.8 -0.4207 -0.5092 3034072 ChemDiv3_011052 CCOC(=O)N1CCN(CC1)C(=O)Cn2ncc3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G09 compound treatment 0.1582 0.00656 0.24 0.1703 0.00661 0.35 0.4131 0.9833 3120220 ChemDiv3_011053 CCc1cccc(NC(=O)Cn2c(cc3ccsc23)C(=O)OC)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G10 compound treatment 0.1553 0.00366 0.13 0.2287 0.065 3.4 2.5005 0.7341 3034073 ChemDiv3_011054 CCOC(=O)c1sc(N(Cc2nc(oc2C)c3cccc(C)c3)C(=O)C)c(C#N)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G11 compound treatment 0.2582 0.107 3.87 0.3083 0.145 7.57 8.0882 0.9514 3120221 ChemDiv3_011055 CCn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)NC4CCCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G12 compound treatment 0.225 0.0734 2.66 0.36 0.196 10.28 9.1498 0.8619 3034076 ChemDiv3_011056 CCn1c(cc2oc(C)cc12)C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G13 compound treatment 0.1808 0.0292 1.06 0.2301 0.0664 3.48 3.2068 0.8824 3120222 ChemDiv3_011057 CCn1c(cc2occc12)C(=O)N3CCC(CC3)C(=O)NCc4ccc(Cl)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G14 compound treatment 0.1579 0.00626 0.23 0.1848 0.0211 1.11 0.9422 0.8349 3034078 ChemDiv3_011058 COC(=O)c1cc2oc3ccccc3c2n1CC(=O)N(C)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G15 compound treatment 0.3008 0.149 5.41 0.3861 0.222 11.64 12.0615 0.9393 3120223 ChemDiv3_011059 CCOc1ccc2nc(sc2c1)N3CCCC(C3)C(=O)Nc4ccc(C)cc4Cl 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G16 compound treatment 1.3663 1.21 44.09 1.6945 1.53 80.14 87.8431 0.9604 3034080 ChemDiv3_011060 COC(=O)c1cc2oc(C)cc2n1CC(=O)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G17 compound treatment 0.1483 -0.00334 -0.12 0.1491 -0.0146 -0.76 -0.6258 -0.8093 3120224 ChemDiv3_011061 CC(C)N(Cc1ccccc1)C(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G18 compound treatment 0.1517 5.63E-5 0.0 0.162 -0.00169 -0.09 -0.061 -0.6906 3034082 ChemDiv3_011062 Cc1c(oc2CCCC(=O)c12)C(=O)NCc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G19 compound treatment 0.1589 0.00726 0.26 0.1655 0.00181 0.09 0.2534 0.905 3120225 ChemDiv3_011063 CCCN(CCC)C(=O)Cn1nc(CC)n2c3cc(C)sc3cc2c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G20 compound treatment 0.1436 -0.00804 -0.29 0.1454 -0.0183 -0.96 -0.8834 -0.8826 3120226 ChemDiv3_011064 CCCNC(=O)c1oc2ccc3OC(C)(C)CC(=O)c3c2c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G21 compound treatment 0.1783 0.0267 0.97 0.1648 0.00111 0.06 0.7254 0.7484 3034084 ChemDiv3_011065 CCc1cc2c(cc3c(=O)n(CC(=O)NC(C)c4ccc5OCCOc5c4)nc(CC)n23)s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G22 compound treatment 0.1313 -0.0203 -0.74 0.1369 -0.0268 -1.4 -1.5137 -0.9551 3120227 ChemDiv3_011066 O=C(CCCn1ncn2c3ccoc3cc2c1=O)N4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G23 mock treatment 0.1265 -0.0251 -0.91 0.1412 -0.0225 -1.18 -1.4777 -0.9921 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 G24 mock treatment 0.131 -0.0206 -0.75 0.1281 -0.0356 -1.86 -1.8472 -0.9199 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H01 compound treatment 0.1529 0.00126 0.05 0.1815 0.0178 0.93 0.6917 0.7408 3120395 ChemDiv3_011067 O=C(Cn1c(cc2ccccc12)c3cccs3)NC4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H02 compound treatment 0.1434 -0.00824 -0.3 0.153 -0.0107 -0.56 -0.6072 -0.957 3034086 ChemDiv3_011068 Cn1cnc2n(ncc2c1=O)c3ccc(F)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H03 compound treatment 0.1502 -0.00144 -0.05 0.1612 -0.00249 -0.13 -0.1291 -0.92 3034088 ChemDiv3_011069 COC(=O)c1cc(n[nH]1)C2CC2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H04 compound treatment 0.1339 -0.0177 -0.64 0.1388 -0.0249 -1.3 -1.3766 -0.9472 3120396 ChemDiv3_011070 CC(C)(C)n1ncc2c(=O)n(Cc3cccc(c3)C(F)(F)F)cnc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H05 compound treatment 0.2556 0.104 3.77 0.2726 0.109 5.7 6.6999 0.9799 3120397 ChemDiv3_011071 COC(=O)c1cc2c(nn(c3ccccc3)c2n1Cc4cccc(C)c4)c5cccs5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H06 compound treatment 0.1429 -0.00874 -0.32 0.1588 -0.00489 -0.26 -0.4053 -0.9943 3034134 ChemDiv3_011072 O=C(Nc1ccc2nc3CCCCn3c(=O)c2c1)/C=C/c4ccco4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H07 compound treatment 0.1748 0.0232 0.84 0.1786 0.0149 0.78 1.1464 0.9993 3034135 ChemDiv3_011073 Cc1ccc(c2cn3c(n2)sc4cc(ccc43)C(=O)O)c(C)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H08 compound treatment 0.1389 -0.0127 -0.46 0.1411 -0.0226 -1.18 -1.1632 -0.9161 3034136 ChemDiv3_011074 CCCCN(C)c1sc(nc1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H09 compound treatment 0.1487 -0.00294 -0.11 0.1586 -0.00509 -0.27 -0.2638 -0.9196 3034138 ChemDiv3_011075 OC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H10 compound treatment 0.1294 -0.0222 -0.81 0.1378 -0.0259 -1.36 -1.5292 -0.9694 3034139 ChemDiv3_011076 CCS(=O)(=O)c1nc(c(s1)N2CCCC2)S(=O)(=O)c3ccc(Cl)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H11 compound treatment 0.1837 0.0321 1.16 0.2324 0.0687 3.6 3.3664 0.8904 3034141 ChemDiv3_011077 O=C(NCc1ccccc1)c2ccc(cc2)n3c(cc4CCCCc43)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H12 compound treatment 0.1306 -0.021 -0.76 0.1392 -0.0245 -1.28 -1.4465 -0.9694 3034143 ChemDiv3_011078 CCN(C(=O)c1ccc2c(=O)n3CCCCCc3nc2c1)c4cc(Cl)ccc4OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H13 compound treatment 0.1975 0.0459 1.66 0.285 0.121 6.35 5.6677 0.8633 3120398 ChemDiv3_011079 O=C(NCCc1ccccc1)Nc2ccc3Sc4ccccc4C(=O)N(Cc5ccccc5)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H14 compound treatment 0.1473 -0.00434 -0.16 0.3041 0.14 7.35 5.0863 0.6918 3034145 ChemDiv3_011080 COc1ccc(NC(=O)c2cc3CSc4ccccc4-c3s2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H15 compound treatment 0.1537 0.00206 0.07 0.2024 0.0387 2.03 1.4859 0.7327 3120399 ChemDiv3_011081 CC(CCc1ccccc1)NC(=O)c2n[nH]c3CCCCc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H16 compound treatment 0.1416 -0.01 -0.36 0.1527 -0.011 -0.58 -0.6645 -0.9758 3120400 ChemDiv3_011082 CCCNC(=O)Cn1cccc1C(=O)c2ccccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H17 compound treatment 0.1572 0.00556 0.2 0.1791 0.0154 0.81 0.7132 0.8575 3034147 ChemDiv3_011083 OC(=O)Cn1ncc2c3ccccc3n(Cc4cccc(Cl)c4)c2c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H18 compound treatment 0.1568 0.00516 0.19 0.1778 0.0141 0.74 0.6548 0.8591 3120401 ChemDiv3_011084 CC(NC(=O)Cn1cccc1C(=O)c2ccccc2C)c3ccc4OCCOc4c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H19 compound treatment 0.1494 -0.00224 -0.08 0.1987 0.035 1.83 1.2385 0.675 3034149 ChemDiv3_011085 CCC(C(=O)O)n1c2ccccc2c3cn[nH]c(=O)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H20 compound treatment 0.1553 0.00366 0.13 0.1469 -0.0168 -0.88 -0.5275 -0.5936 3120402 ChemDiv3_011086 NC(=O)C1CCN(CC1)C(=O)c2ccc3nc(sc3c2)N4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H21 compound treatment 0.1528 0.00116 0.04 0.1514 -0.0123 -0.64 -0.4251 -0.6596 3034151 ChemDiv3_011087 COC(=O)CCn1c(=O)c2cccn2c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H22 compound treatment 0.1735 0.0219 0.79 0.169 0.00531 0.28 0.7577 0.9012 3120403 ChemDiv3_011088 CC1CCCC(C)N1CCCNC(=O)C2CCN(CC2)c3ncnc4c3sc5cccc(F)c54 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H23 mock treatment 0.1282 -0.0234 -0.85 0.1289 -0.0348 -1.82 -1.8894 -0.94 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 H24 mock treatment 0.1261 -0.0255 -0.93 0.1207 -0.043 -2.25 -2.2469 -0.9232 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I01 compound treatment 0.1706 0.019 0.69 0.1951 0.0314 1.64 1.6494 0.9252 3120404 ChemDiv3_011089 COc1ccc(NC(=O)CSc2nc3c4ccccc4oc3c(=O)n2C)cc1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I02 compound treatment 0.1877 0.0361 1.31 0.1799 0.0162 0.85 1.5256 0.978 3034154 ChemDiv3_011090 CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1N3C(=O)CCC3=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I03 compound treatment 0.6087 0.457 16.59 0.6966 0.533 27.9 31.4583 0.9692 3120405 ChemDiv3_011091 CCc1ccc2ncc(c(N3CCCCC3)c2c1)S(=O)(=O)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I04 compound treatment 0.1678 0.0162 0.59 0.172 0.00831 0.44 0.7224 0.9892 3034156 ChemDiv3_011092 O=C(NCCCN1CCCCC1)c2ccc3Sc4ccccc4C(=O)Nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I05 compound treatment 0.1776 0.026 0.94 0.2071 0.0434 2.27 2.2733 0.924 3120406 ChemDiv3_011093 Cc1cccc(N2CCN(CCNC(=O)c3cc4CS(=O)(=O)Cc4s3)CC2)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I06 compound treatment 0.1942 0.0426 1.54 0.1919 0.0282 1.48 2.1367 0.9997 3120407 ChemDiv3_011094 CN1C(=O)CSc2ccc(NC(=O)N3CCN(CC3)c4ccccc4)cc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I07 compound treatment 0.182 0.0304 1.1 0.2039 0.0402 2.11 2.2678 0.9544 3034159 ChemDiv3_011095 COC(=O)c1cc2sccc2n1CC(=O)Nc3cc(OC)cc(OC)c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I08 compound treatment 0.1605 0.00886 0.32 0.1615 -0.00219 -0.11 0.1464 0.429 3034213 ChemDiv3_011096 O=C(Cn1ncc2ccccc12)N3CCc4ccccc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I09 compound treatment 0.1664 0.0148 0.54 0.18 0.0163 0.85 0.9826 0.9747 3034214 ChemDiv3_011097 COC(=O)c1cc2occc2n1Cc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I10 compound treatment 0.1698 0.0182 0.66 0.1731 0.00941 0.49 0.8145 0.9897 3034215 ChemDiv3_011098 Cc1cc(c2ccco2)n(CC(=O)O)n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I11 compound treatment 0.1488 -0.00284 -0.1 0.1635 -1.86E-4 -0.01 -0.0799 -0.7705 3034217 ChemDiv3_011099 CCn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)N4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I12 compound treatment 0.1673 0.0157 0.57 0.1887 0.025 1.31 1.3278 0.9302 3034218 ChemDiv3_011100 CCn1c(cc2sccc12)C(=O)N3CCCC(C3)C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I13 compound treatment 0.5427 0.391 14.19 0.6328 0.469 24.56 27.4025 0.9661 3034219 ChemDiv3_011101 O=C(NCc1ccco1)c2ccc3N4CCCC4C(=O)Nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I14 compound treatment 0.1719 0.0203 0.74 0.2237 0.06 3.14 2.7415 0.8496 3034220 ChemDiv3_011102 COC(=O)c1cc2occc2n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I15 compound treatment 0.151 -6.44E-4 -0.02 0.1728 0.00911 0.48 0.3208 0.6717 3034223 ChemDiv3_011103 CCOc1ccc2nc(sc2c1)N3CCCC(C3)C(=O)NC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I16 compound treatment 0.201 0.0494 1.79 0.2339 0.0702 3.68 3.8659 0.9454 3120408 ChemDiv3_011104 CCc1n[nH]c(=S)c2cc3sccc3n12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I17 compound treatment 0.173 0.0214 0.78 0.1869 0.0232 1.22 1.4075 0.9764 3120409 ChemDiv3_011105 CCC(C(=O)NC1CCCC1)n2nc(CC)n3c4cc(C)oc4cc3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I18 compound treatment 0.154 0.00236 0.09 0.1801 0.0164 0.86 0.6681 0.7737 3034225 ChemDiv3_011106 O=C(NC1CCCC1)C2CCN(CC2)C(=O)c3sccc3n4cccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I19 compound treatment 0.1679 0.0163 0.59 0.1748 0.0111 0.58 0.8286 1.0 3120410 ChemDiv3_011107 CCc1nn(CC(=O)NCc2ccc(F)cc2)c(=O)c3cc4sc(C)cc4n13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I20 compound treatment 0.1449 -0.00674 -0.24 0.1655 0.00181 0.09 -0.1059 -0.4035 3120411 ChemDiv3_011108 CCCNC(=O)C1CCN(CC1)C(=O)c2sccc2n3cccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I21 compound treatment 0.2491 0.0975 3.54 0.2635 0.0998 5.23 6.1962 0.982 3034229 ChemDiv3_011109 CCOC(=O)N1CCC(CC1)NC(=O)CSc2cc(C)nc3c(c(C)nn23)c4ccccc4OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I22 compound treatment 0.162 0.0104 0.38 0.1712 0.00751 0.39 0.544 0.9997 3120412 ChemDiv3_011110 CCC(C(=O)N1CCCCC1)n2ncn3c4ccoc4cc3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I23 mock treatment 0.1576 0.00596 0.22 0.1597 -0.00399 -0.21 0.0053 0.0177 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 I24 mock treatment 0.1684 0.0168 0.61 0.1686 0.00491 0.26 0.612 0.9267 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J01 compound treatment 0.1631 0.0115 0.42 0.2068 0.0431 2.26 1.89 0.8235 3034232 ChemDiv3_011111 O=C(CCC(=O)N1CCSc2ccccc12)N3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J02 compound treatment 0.1466 -0.00504 -0.18 0.1604 -0.00329 -0.17 -0.2511 -0.9995 3120413 ChemDiv3_011112 CCCCn1cnc2n(ncc2c1=O)c3ccc(F)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J03 compound treatment 0.924 0.772 28.04 1.3788 1.22 63.61 64.8043 0.9322 3034234 ChemDiv3_011113 COC(=O)CN(C)c1nnc(N)s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J04 compound treatment 0.3552 0.204 7.39 0.4238 0.26 13.62 14.8534 0.9587 3120414 ChemDiv3_011114 CC(C)(C)n1ncc2c(=O)n(Cc3cccc4ccccc34)cnc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J05 compound treatment 0.1891 0.0375 1.36 0.1909 0.0272 1.42 1.9688 0.9997 3120415 ChemDiv3_011115 COc1ccc(Cn2c(SCc3cccc(c3)C(F)(F)F)nc4ccncc24)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J06 compound treatment 0.1485 -0.00314 -0.11 0.1609 -0.00279 -0.15 -0.1838 -0.9926 3034237 ChemDiv3_011116 Fc1cccc(Cl)c1CC(=O)Nc2ccc3nc4CCCCCn4c(=O)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J07 compound treatment 0.1501 -0.00154 -0.06 0.1641 4.14E-4 0.02 -0.0243 -0.4046 3120416 ChemDiv3_011117 OC(=O)C1CCCN(C1)S(=O)(=O)N2CCCCC2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J08 compound treatment 0.1867 0.0351 1.27 0.1791 0.0154 0.81 1.4704 0.9758 3034239 ChemDiv3_011118 Cc1ccc(cc1)S(=O)(=O)c2nc(sc2N3CCCC3)S(=O)(=O)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J09 compound treatment 0.1469 -0.00474 -0.17 0.1645 8.14E-4 0.04 -0.0916 -0.5166 3120417 ChemDiv3_011119 CC1CCc2c(csc2C1)C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J10 compound treatment 0.144 -0.00764 -0.28 0.1605 -0.00319 -0.17 -0.3141 -0.9704 3120418 ChemDiv3_011120 CCS(=O)(=O)c1nc(c(NCCN2CCOCC2)s1)S(=O)(=O)c3ccc(Cl)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J11 compound treatment 0.1566 0.00496 0.18 0.1628 -8.86E-4 -0.05 0.0944 0.5081 3034241 ChemDiv3_011121 Cc1c(C(=O)NC2CCCCC2)c(C)n3cn[nH]c(=O)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J12 compound treatment 0.1502 -0.00144 -0.05 0.1735 0.00981 0.51 0.3262 0.6317 3034304 ChemDiv3_011122 COc1cc(OC)c(cc1Cl)N(C)C(=O)c2ccc3c(=O)n4CCCCCc4nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J13 compound treatment 0.1503 -0.00134 -0.05 0.1813 0.0176 0.92 0.6175 0.6688 3034306 ChemDiv3_011123 Cc1n(Cc2ccc(C)cc2)c(C)c3c(=O)[nH]ncc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J14 compound treatment 0.2175 0.0659 2.39 0.2878 0.124 6.5 6.2847 0.9078 3034307 ChemDiv3_011124 O=C(Nc1ccccc1C#N)c2cc3CSc4ccccc4-c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J15 compound treatment 0.1622 0.0106 0.38 0.1733 0.00961 0.5 0.6268 0.9909 3034308 ChemDiv3_011125 COC(=O)Cn1c(ccc1c2ccco2)C(=O)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J16 compound treatment 0.1404 -0.0112 -0.41 0.1586 -0.00509 -0.27 -0.4769 -0.9786 3034310 ChemDiv3_011126 O=C(Cn1cccc1C(=O)c2ccccc2)NC3CC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J17 compound treatment 0.1405 -0.0111 -0.4 0.183 0.0193 1.01 0.4289 0.3939 3034312 ChemDiv3_011127 Fc1ccc(Cn2c3ccccc3c4cn[nH]c(=O)c24)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J18 compound treatment 0.1437 -0.00794 -0.29 0.1814 0.0177 0.93 0.4518 0.4653 3034313 ChemDiv3_011128 CC(C(=O)NCc1ccc(Cl)cc1)n2cccc2C(=O)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J19 compound treatment 0.1516 -4.37E-5 0.0 0.1686 0.00491 0.26 0.1808 0.7027 3034315 ChemDiv3_011129 COC(=O)c1cccc2[nH]ncc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J20 compound treatment 0.1374 -0.0142 -0.52 0.1495 -0.0142 -0.74 -0.8907 -0.9843 3120419 ChemDiv3_011130 O=C(N1CCC2(CC1)OCCO2)c3ccc4nc(sc4c3)N5CCCCC5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J21 compound treatment 1.9252 1.77 64.38 2.66 2.5 130.68 137.9285 0.9468 3034316 ChemDiv3_011131 Cc1ccc2c(Sc3ccc(Cl)cc3)c([nH]c2c1)C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J22 compound treatment 0.1494 -0.00224 -0.08 0.155 -0.00869 -0.45 -0.3791 -0.8207 3120420 ChemDiv3_011132 CCOC(=O)N1CCC(CC1)NC(=O)C2CCCN(C2)c3ncnc4c3sc5cccc(F)c54 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J23 mock treatment 0.1512 -4.44E-4 -0.02 0.1576 -0.00609 -0.32 -0.2367 -0.7419 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 J24 mock treatment 0.1452 -0.00644 -0.23 0.1596 -0.00409 -0.21 -0.3167 -0.999 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K01 compound treatment 0.7347 0.583 21.16 1.0032 0.84 43.95 46.0418 0.9439 3034318 ChemDiv3_011133 S=c1[nH]c(nc2Oc3ccccc3Cc21)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K02 compound treatment 0.2046 0.053 1.92 0.1886 0.0249 1.3 2.2815 0.9821 3120421 ChemDiv3_011134 COc1cc2c(N3C(=O)CCC3=O)c4c(=O)oc(C)cn4c2cc1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K03 compound treatment 0.1417 -0.00994 -0.36 0.1872 0.0235 1.23 0.6152 0.4796 3120422 ChemDiv3_011135 COc1ccc2ncc(c(N3CCC(CC3)C(=O)N)c2c1)S(=O)(=O)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K04 compound treatment 0.1635 0.0119 0.43 0.1732 0.00951 0.5 0.6565 0.9974 3034321 ChemDiv3_011136 COC(CN(C)C(=O)c1ccc2Sc3ccccc3C(=O)Nc2c1)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K05 compound treatment 0.4071 0.255 9.27 0.4186 0.255 13.34 15.993 0.9842 3120592 ChemDiv3_011137 CC1(C)CC(=O)N(CC(=O)N2CCN(CC2)c3cccc(c3)C(F)(F)F)c4ccccc4S1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K06 compound treatment 0.1577 0.00606 0.22 0.1625 -0.00119 -0.06 0.1115 0.4883 3034323 ChemDiv3_011138 COc1ccc(CNC(=O)Cc2cccs2)cc1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K07 compound treatment 0.144 -0.00764 -0.28 0.1554 -0.00829 -0.43 -0.5029 -0.9767 3120593 ChemDiv3_011139 COC(=O)c1cc2sccc2n1CC(=O)N(C)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K08 compound treatment 0.1576 0.00596 0.22 0.187 0.0233 1.22 1.0159 0.8196 3034326 ChemDiv3_011140 O=C(Cn1ncc2ccccc12)N3CCC4(CC3)OCCO4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K09 compound treatment 0.1546 0.00296 0.11 0.1563 -0.00739 -0.39 -0.1975 -0.4923 3120594 ChemDiv3_011141 CCC(C(=O)N1CCCC1)n2c(cc3sccc23)C(=O)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K10 compound treatment 0.1742 0.0226 0.82 0.1765 0.0128 0.67 1.0533 0.9951 1337626 ChemDiv3_011142 OC(=O)C1CCC2(C1)NC(=O)NC2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K11 compound treatment 0.1554 0.00376 0.14 0.1605 -0.00319 -0.17 -0.0215 -0.1 3120595 ChemDiv3_011143 Cn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)NCc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K12 compound treatment 0.1658 0.0142 0.51 0.1827 0.019 1.0 1.0672 0.9527 3034329 ChemDiv3_011144 CCn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K13 compound treatment 0.6767 0.525 19.06 0.7874 0.624 32.65 36.5648 0.9671 3120596 ChemDiv3_011145 O=C(NCCc1ccccc1)c2ccc3N4CCCC4C(=O)Nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K14 compound treatment 0.2283 0.0767 2.78 0.2466 0.0829 4.34 5.0368 0.9769 3120597 ChemDiv3_011146 CC(C)Oc1ccc(CNC(=O)Cn2nc(C)n3c4ccoc4cc3c2=O)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K15 compound treatment 0.4124 0.261 9.47 0.3742 0.211 11.02 14.4855 0.9971 3034331 ChemDiv3_011147 CC1CC(C)CN(C1)C(=O)C2CCN(CC2)c3nc4c(C)cc(C)cc4s3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K16 compound treatment 0.1594 0.00776 0.28 0.1741 0.0104 0.55 0.5846 0.9527 3120598 ChemDiv3_011148 Cc1sc(c(C#N)c1C)n2cccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K17 compound treatment 0.1679 0.0163 0.59 0.1819 0.0182 0.95 1.0915 0.9734 3120599 ChemDiv3_011149 CC1CCC(CC1)NC(=O)Cn2ncn3c4ccsc4cc3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K18 compound treatment 0.3033 0.152 5.5 0.4069 0.243 12.73 12.8957 0.9297 3034333 ChemDiv3_011150 CCc1ccc(NC(=O)Nc2cccs2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K19 compound treatment 0.222 0.0704 2.55 0.232 0.0683 3.58 4.3346 0.9864 3033201 ChemDiv3_011151 CCC(C)NC(=O)Cn1ncn2c3cc(C)sc3cc2c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K20 compound treatment 0.5513 0.4 14.51 0.6016 0.438 22.92 26.4683 0.9756 3033202 ChemDiv3_011152 Cc1c(oc2ccc3OC(C)(C)CC(=O)c3c12)C(=O)NCc4cccc(Cl)c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K21 compound treatment 0.2359 0.0843 3.06 0.241 0.0773 4.05 5.0245 0.9905 3033204 ChemDiv3_011153 COc1ccccc1c2c(C)nn3c(SCC(=O)NCc4ccc5OCOc5c4)cc(C)nc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K22 compound treatment 0.1629 0.0113 0.41 0.1679 0.00421 0.22 0.4449 0.9581 3033206 ChemDiv3_011154 COc1cccc(CNC(=O)Cn2ncn3cccc3c2=O)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K23 mock treatment 0.1635 0.0119 0.43 0.1568 -0.00689 -0.36 0.0494 0.088 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 K24 mock treatment 0.158 0.00636 0.23 0.1566 -0.00709 -0.37 -0.0992 -0.227 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L01 compound treatment 0.1552 0.00356 0.13 0.1558 -0.00789 -0.41 -0.2006 -0.4639 3033207 ChemDiv3_011155 COC(=O)CN1C(=O)CSc2ncccc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L02 compound treatment 0.148 -0.00364 -0.13 0.1459 -0.0178 -0.93 -0.7519 -0.7995 3033209 ChemDiv3_011156 Fc1ccc(cc1)n2ncc3c(=O)n(CC=C)cnc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L03 compound treatment 0.1427 -0.00894 -0.32 0.1397 -0.024 -1.26 -1.1175 -0.8616 3033211 ChemDiv3_011157 CC1CCC(CC1)NC(=O)c2ccc(CSc3nc4ccncc4[nH]3)cc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L04 compound treatment 0.157 0.00536 0.19 0.1511 -0.0126 -0.66 -0.3284 -0.4781 3120600 ChemDiv3_011158 CC(C)(C)n1ncc2c(=O)n(CC(=O)OCc3ccccc3)cnc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L05 compound treatment 0.1912 0.0396 1.44 0.2319 0.0682 3.57 3.5404 0.9198 3033213 ChemDiv3_011159 COC(=O)c1ccc2c(c1)sc3nc(cn32)c4ccc(Cl)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L06 compound treatment 0.1535 0.00186 0.07 0.1483 -0.0154 -0.81 -0.5219 -0.6457 3120601 ChemDiv3_011160 O=C(CC1CCCCC1)Nc2ccc3nc4CCCCCn4c(=O)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L07 compound treatment 1.0865 0.935 33.93 1.4948 1.33 69.68 73.2691 0.9453 3120602 ChemDiv3_011161 COc1ccc(cc1)C(=O)Cn2ccnc2C(=O)NCCc3ccc(Cl)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L08 compound treatment 0.1553 0.00366 0.13 0.1569 -0.00679 -0.36 -0.1574 -0.4149 3033215 ChemDiv3_011162 CNc1sc(nc1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L09 compound treatment 0.522 0.37 13.44 0.7907 0.627 32.82 32.7163 0.9223 3033217 ChemDiv3_011163 Clc1ccccc1C2SCC3Nc4ccccc4CN23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L10 compound treatment 0.2105 0.0589 2.14 0.2856 0.122 6.38 6.0236 0.895 3120603 ChemDiv3_011164 CCS(=O)(=O)c1nc(c(NCc2ccc(OC)cc2)s1)S(=O)(=O)c3ccc(Cl)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L11 compound treatment 0.1502 -0.00144 -0.05 0.1557 -0.00799 -0.42 -0.3327 -0.7896 3033219 ChemDiv3_011165 CCn1cc(CCCC(=O)O)c2ccccc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L12 compound treatment 0.1383 -0.0133 -0.48 0.147 -0.0167 -0.87 -0.9602 -0.9613 3120604 ChemDiv3_011166 CN(C(=O)c1ccc2c(=O)n3CCCCCc3nc2c1)c4cccc(C)c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L13 compound treatment 0.1936 0.042 1.52 0.2278 0.0641 3.36 3.4502 0.9361 3033220 ChemDiv3_011167 CCOC(=O)c1cc(C)n(c1C)S(=O)(=O)c2ccc(C)cc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L14 compound treatment 0.1673 0.0157 0.57 0.1824 0.0187 0.98 1.0946 0.9665 3120605 ChemDiv3_011168 OC(=O)C1C2CC3CC(C2)CC1(C3)n4ncc(N5CCOCC5)c(Cl)c4=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L15 compound treatment 0.1467 -0.00494 -0.18 0.1511 -0.0126 -0.66 -0.5928 -0.8681 3120606 ChemDiv3_011169 COC(=O)c1c(C)nn(c1n2c(C)ccc2C)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L16 compound treatment 0.2724 0.121 4.38 0.3543 0.191 9.98 10.1555 0.9318 3033223 ChemDiv3_011170 CC(NC(=O)Cn1cccc1C(=O)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L17 compound treatment 0.1544 0.00276 0.1 0.1591 -0.00459 -0.24 -0.099 -0.3807 3120607 ChemDiv3_011171 Cn1c2ccccc2c3cnn(CC(=O)O)c(=O)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L18 compound treatment 0.1465 -0.00514 -0.19 0.1577 -0.00599 -0.31 -0.3536 -0.9694 3120608 ChemDiv3_011172 CC(C)NC(=O)C(C)n1cccc1C(=O)c2ccccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L19 compound treatment 0.5652 0.414 15.01 0.6155 0.452 23.65 27.3396 0.9759 3033225 ChemDiv3_011173 OC(=O)CCn1c2ccccc2c3cn[nH]c(=O)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L20 compound treatment 0.2731 0.121 4.41 0.3058 0.142 7.44 8.3781 0.9688 3120609 ChemDiv3_011174 CCc1ccccc1NC(=O)c2ccc3nc(sc3c2)N4CCC(C)CC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L21 compound treatment 0.1404 -0.0112 -0.41 0.1613 -0.00239 -0.12 -0.3769 -0.8831 3033226 ChemDiv3_011175 CCOC(=O)CCCn1c(=O)c2cccn2c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L22 compound treatment 0.1715 0.0199 0.72 0.167 0.00331 0.17 0.6323 0.8529 3120610 ChemDiv3_011176 Fc1cccc2sc3c(ncnc3c12)N4CCCC(C4)C(=O)NCCc5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L23 mock treatment 0.1651 0.0135 0.49 0.1665 0.00281 0.15 0.4495 0.8812 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 L24 mock treatment 0.1537 0.00206 0.07 0.1546 -0.00909 -0.48 -0.2836 -0.5889 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M01 compound treatment 0.1764 0.0248 0.9 0.1772 0.0135 0.71 1.1357 0.993 3033228 ChemDiv3_011177 CC1(C)CC(=O)c2sc3nc(cn3c2C1)c4ccc(Cl)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M02 compound treatment 0.1952 0.0436 1.58 0.2251 0.0614 3.22 3.3913 0.9466 3120611 ChemDiv3_011178 Cc1cc(NC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)ccc1Br 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M03 compound treatment 0.7007 0.549 19.93 0.7363 0.573 29.98 35.2892 0.9803 3033287 ChemDiv3_011179 CCN(CC)c1c(cnc2ccccc12)S(=O)(=O)c3ccc(C)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M04 compound treatment 0.3583 0.207 7.5 0.3572 0.194 10.13 12.4676 0.9891 3033289 ChemDiv3_011180 CC(C)CN(CC(C)C)c1nnc(NC(=O)c2csc3CCCCc23)s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M05 compound treatment 0.1413 -0.0103 -0.38 0.1423 -0.0214 -1.12 -1.0572 -0.8952 3033290 ChemDiv3_011181 Fc1cccc(Cn2c(nc3ccccc23)N4CCC(CC4)C(=O)NCc5ccco5)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M06 compound treatment 0.1505 -0.00114 -0.04 0.1581 -0.00559 -0.29 -0.2361 -0.7995 3033292 ChemDiv3_011182 Cc1ccccc1CNC(=O)Cn2ncc3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M07 compound treatment 0.1512 -4.44E-4 -0.02 0.1654 0.00171 0.09 0.0521 0.571 3033293 ChemDiv3_011183 CCC1CCCCN1C(=O)Cn2c(cc3sc(Cl)cc23)C(=O)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M08 compound treatment 0.1454 -0.00624 -0.23 0.1613 -0.00239 -0.12 -0.2486 -0.9606 3033294 ChemDiv3_011184 CCc1ccc(NC(=O)Cn2ncc3ccccc23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M09 compound treatment 0.1443 -0.00734 -0.27 0.1524 -0.0113 -0.59 -0.6063 -0.9353 3120612 ChemDiv3_011185 CCn1c(cc2sccc12)C(=O)N3CCCC(C3)C(=O)NC4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M10 compound treatment 0.283 0.131 4.77 1.1104 0.947 49.56 38.4163 0.7716 3033296 ChemDiv3_011186 OC(=O)c1ccc(cc1)n2c(cc3CCCCc32)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M11 compound treatment 0.1867 0.0351 1.27 0.1959 0.0322 1.69 2.0923 0.9904 3120613 ChemDiv3_011187 Cc1ccccc1NC(=O)C2CCN(CC2)C(=O)c3cc4sccc4n3Cc5ccc(F)cc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M12 compound treatment 0.1606 0.00896 0.33 0.1544 -0.00929 -0.49 -0.1139 -0.1947 3033299 ChemDiv3_011188 CCn1c(cc2sc(Cl)cc12)C(=O)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M13 compound treatment 0.5034 0.352 12.77 0.5576 0.394 20.62 23.6101 0.9734 3120614 ChemDiv3_011189 CC1CCCCC1NC(=O)c2ccc3N4CCCC4C(=O)Nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M14 compound treatment 0.1624 0.0108 0.39 0.1532 -0.0105 -0.55 -0.1121 -0.1664 3033301 ChemDiv3_011190 CCc1n[nH]c(=O)c2cc3oc(C)cc3n12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M15 compound treatment 0.1851 0.0335 1.21 0.1741 0.0104 0.55 1.2442 0.9347 3120615 ChemDiv3_011191 CCCNC(=O)C1CCCN(C1)c2nc3c(C)cc(C)cc3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M16 compound treatment 0.2456 0.094 3.41 0.232 0.0683 3.58 4.9404 0.9997 3033303 ChemDiv3_011192 Clc1ccc(CNC(=O)Cn2ncn3c(cc4ccccc43)c2=O)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M17 compound treatment 0.1554 0.00376 0.14 0.1712 0.00751 0.39 0.3746 0.8997 3120616 ChemDiv3_011193 CCC(C(=O)NC1CCCc2ccccc12)n3nc(C)n4c5ccsc5cc4c3=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M18 compound treatment 0.2017 0.0501 1.82 0.2862 0.123 6.41 5.8199 0.8731 3033305 ChemDiv3_011194 CC1CCCC(NC(=O)Nc2cccs2)C1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M19 compound treatment 0.1525 8.56E-4 0.03 0.1613 -0.00239 -0.12 -0.0664 -0.5155 3120617 ChemDiv3_011195 Cc1cc2c(cc3c(=O)n(CC(=O)NCCN4CCOCC4)ncn23)s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M20 compound treatment 0.7321 0.58 21.07 0.734 0.57 29.86 36.01 0.9854 3120618 ChemDiv3_011196 Cc1cc(C)cc(NC(=O)CSCc2cnn(c2n3cccc3)c4ccccc4)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M21 compound treatment 0.1459 -0.00574 -0.21 0.153 -0.0107 -0.56 -0.543 -0.9095 3033306 ChemDiv3_011197 COC(=O)c1c(sc2CCCCc12)N3C(=O)CCC3=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M22 compound treatment 0.1507 -9.44E-4 -0.03 0.1624 -0.00129 -0.07 -0.0718 -0.9509 3033307 ChemDiv3_011198 O=C(Cn1ncn2cccc2c1=O)N3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M23 mock treatment 0.1435 -0.00814 -0.3 0.1589 -0.00479 -0.25 -0.3862 -0.9966 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 M24 mock treatment 0.1468 -0.00484 -0.18 0.1675 0.00381 0.2 0.0169 0.0633 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N01 compound treatment 0.1779 0.0263 0.95 0.2003 0.0366 1.92 2.0293 0.948 3120619 ChemDiv3_011199 COc1ccc(cc1)C2=NN(CC(=O)Nc3cc(C)ccc3C)C(=O)CC2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N02 compound treatment 0.1486 -0.00304 -0.11 0.1515 -0.0122 -0.64 -0.5292 -0.8174 3033310 ChemDiv3_011200 CCOC(=O)C(C)n1cnc2n(ncc2c1=O)c3ccc(F)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N03 compound treatment 0.168 0.0164 0.59 0.183 0.0193 1.01 1.1348 0.9678 1722020 ChemDiv3_011201 CCOC(=O)C1CCCN(C1)C(=S)Nc2ccc(OCC)cc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N04 compound treatment 1.5292 1.38 50.0 1.755 1.59 83.31 94.2638 0.9702 3120782 ChemDiv3_011202 CC(C)(C)n1ncc2c(=O)n(CC(=O)c3ccccc3)cnc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N05 compound treatment 0.3058 0.154 5.6 0.455 0.291 15.25 14.7404 0.9074 3033313 ChemDiv3_011203 COc1cccc(CNC(=O)c2ccc3nc(SCc4ccc(F)cc4)n(C)c3c2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N06 compound treatment 0.1309 -0.0207 -0.75 0.1397 -0.024 -1.26 -1.4203 -0.9701 3120783 ChemDiv3_011204 O=C(CCC1CCCC1)Nc2ccc3nc4CCCCCn4c(=O)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N07 compound treatment 0.1459 -0.00574 -0.21 0.1593 -0.00439 -0.23 -0.3098 -0.9988 3033315 ChemDiv3_011205 CN(C1CCCCC1)S(=O)(=O)N2CCCC(C2)C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N08 compound treatment 0.2308 0.0792 2.87 0.2606 0.0969 5.07 5.6192 0.9637 3120784 ChemDiv3_011206 CN(Cc1ccccc1)c2sc(nc2S(=O)(=O)c3ccc(Cl)cc3)S(=O)(=O)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N09 compound treatment 0.1521 4.56E-4 0.02 0.161 -0.00269 -0.14 -0.0877 -0.6195 3033368 ChemDiv3_011207 CCOC(=O)C(C)n1ncn2cccc2c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N10 compound treatment 0.1331 -0.0185 -0.67 0.1401 -0.0236 -1.23 -1.3491 -0.9593 3033370 ChemDiv3_011208 COc1ccc(cc1)c2noc(n2)N(C)CC(=O)Nc3cccc(OC)c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N11 compound treatment 0.1614 0.00976 0.35 0.1673 0.00361 0.19 0.3842 0.9569 3033372 ChemDiv3_011209 COc1cc(N)c(C#N)cc1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N12 compound treatment 0.1401 -0.0115 -0.42 0.1425 -0.0212 -1.11 -1.0805 -0.9114 3033374 ChemDiv3_011210 CC(C)CCNC(=O)c1ccc2c(=O)n3CCCCCc3nc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N13 compound treatment 0.1406 -0.011 -0.4 0.1555 -0.00819 -0.43 -0.5865 -0.9994 3033375 ChemDiv3_011211 Cc1cc(C(=O)O)c(C)n1S(=O)(=O)c2ccc(C)cc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N14 compound treatment 0.1522 5.56E-4 0.02 0.1384 -0.0253 -1.32 -0.9218 -0.6962 3033377 ChemDiv3_011212 C1CC1Nc2nc3ccccc3n4nnnc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N15 compound treatment 0.1614 0.00976 0.35 0.1573 -0.00639 -0.33 0.014 0.0288 3033378 ChemDiv3_011213 Cc1nn(CCCC(=O)O)c(=O)c2c3ccccc3sc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N16 compound treatment 0.1449 -0.00674 -0.24 0.1596 -0.00409 -0.21 -0.3244 -0.9977 3033380 ChemDiv3_011214 CC1CCCCN1CCCNC(=O)Cn2cccc2C(=O)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N17 compound treatment 0.253 0.101 3.68 0.298 0.134 7.03 7.5734 0.9543 3120785 ChemDiv3_011215 CCN1CCC(=CC1)c2c[nH]c3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N18 compound treatment 0.1463 -0.00534 -0.19 0.1761 0.0124 0.65 0.3224 0.4753 3120786 ChemDiv3_011216 COc1ccccc1CNC(=O)C(C)n2cccc2C(=O)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N19 compound treatment 0.1477 -0.00394 -0.14 0.1795 0.0158 0.83 0.4842 0.5763 3033383 ChemDiv3_011217 CC(C(=O)O)n1c2ccccc2c3cnn(C)c(=O)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N20 compound treatment 0.1737 0.0221 0.8 0.1858 0.0221 1.16 1.3847 0.9838 3120787 ChemDiv3_011218 CC1CCN(CC1)c2nc3ccc(cc3s2)C(=O)Nc4ccccc4C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N21 compound treatment 0.1443 -0.00734 -0.27 0.1515 -0.0122 -0.64 -0.6396 -0.9251 3033385 ChemDiv3_011219 O=c1n(C/C=C/c2ccccc2)cnc3n(ncc13)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N22 compound treatment 0.1405 -0.0111 -0.4 0.1712 0.00751 0.39 -0.0079 -0.014 3120788 ChemDiv3_011220 CC(NCc1ccc(s1)C(=O)O)c2ccccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N23 mock treatment 0.1443 -0.00734 -0.27 0.1626 -0.00109 -0.06 -0.2287 -0.8391 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 N24 mock treatment 0.1484 -0.00324 -0.12 0.1536 -0.0101 -0.53 -0.4566 -0.8441 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O01 compound treatment 0.1717 0.0201 0.73 0.1957 0.032 1.68 1.6998 0.9303 3120789 ChemDiv3_011221 Cc1ccc(cc1)C(=O)c2cnc3ccccc3c2N4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O02 compound treatment 0.1546 0.00296 0.11 0.1842 0.0205 1.07 0.8352 0.7739 3033387 ChemDiv3_011222 CCOC(=O)C1CCCN(C1)C(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O03 compound treatment 0.1603 0.00866 0.31 0.1816 0.0179 0.94 0.8853 0.8951 3120790 ChemDiv3_011223 COc1ccc(cc1)N2CCN(CC2)c3c(cnc4ccc(Cl)cc34)S(=O)(=O)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O04 compound treatment 0.2652 0.114 4.12 0.2579 0.0942 4.93 6.4022 0.996 3120791 ChemDiv3_011224 CCOc1ccc(CCNC(=O)c2c(C)c(C)sc2n3cccc3)cc1OCC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O05 compound treatment 0.1536 0.00196 0.07 0.1591 -0.00459 -0.24 -0.1196 -0.4775 3033389 ChemDiv3_011225 COC(=O)c1cc2occc2n1CC(=O)N(C)C3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O06 compound treatment 0.1548 0.00316 0.11 0.1757 0.012 0.63 0.5257 0.8224 3120792 ChemDiv3_011226 O=C(Cn1ncc2ccccc12)N3CCC(Cc4ccccc4)CC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O07 compound treatment 0.2173 0.0657 2.38 0.2288 0.0651 3.41 4.0955 0.9847 3033391 ChemDiv3_011227 COC(=O)c1cc2sc(Cl)cc2n1CC(=O)N3CCCc4ccccc34 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O08 compound treatment 0.1351 -0.0165 -0.6 0.1519 -0.0118 -0.62 -0.8609 -0.9999 3120793 ChemDiv3_011228 Brc1ccc(NC(=O)Cn2ncc3ccccc23)nc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O09 compound treatment 0.3876 0.236 8.56 0.4783 0.315 16.47 17.7024 0.9536 3120794 ChemDiv3_011229 CCn1c(cc2sccc12)C(=O)N3CCCC(C3)C(=O)NCCCc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O10 compound treatment 0.1598 0.00816 0.3 0.169 0.00531 0.28 0.406 0.9995 3033393 ChemDiv3_011230 O=C1Nc2ncccc2OC1c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O11 compound treatment 0.3633 0.212 7.68 0.3746 0.211 11.04 13.24 0.9843 3120795 ChemDiv3_011231 CC(NC(=O)C1CCN(CC1)C(=O)c2cc3sccc3n2Cc4ccc(F)cc4)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O12 compound treatment 0.1589 0.00726 0.26 0.179 0.0153 0.8 0.7531 0.8925 3033395 ChemDiv3_011232 COC(=O)c1cc2oc3ccccc3c2n1Cc4nc(oc4C)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O13 compound treatment 0.1118 -0.0398 -1.45 0.1291 -0.0346 -1.81 -2.303 -0.9938 3120796 ChemDiv3_011233 Clc1ccc(CNC(=O)c2ccc(CSc3nc4cnccc4[nH]3)cc2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O14 compound treatment 0.1245 -0.0271 -0.99 0.1349 -0.0288 -1.51 -1.7623 -0.9788 3033397 ChemDiv3_011234 CCc1cc2[nH]c(cc2s1)C(=O)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O15 compound treatment 0.1928 0.0412 1.49 0.2128 0.0491 2.57 2.8744 0.9666 3120797 ChemDiv3_011235 Cc1cc(C)c2nc(sc2c1)N3CCCC(C3)C(=O)NC4CCCc5ccccc45 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O16 compound treatment 0.1779 0.0263 0.95 0.1951 0.0314 1.64 1.8368 0.9663 3033453 ChemDiv3_011236 CC1CCN(CC1)c2nnc(NC(=O)c3cc(on3)c4ccc(Br)cc4)s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O17 compound treatment 0.2125 0.0609 2.21 0.2275 0.0638 3.34 3.9242 0.9798 3033454 ChemDiv3_011237 CCC(C(=O)NC1CCCC(C)C1C)n2nc(C)n3c4ccsc4cc3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O18 compound treatment 0.208 0.0564 2.05 0.3145 0.151 7.9 7.0292 0.8619 3033456 ChemDiv3_011238 Cc1ccc(NC(=O)Nc2cccs2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O19 compound treatment 0.1268 -0.0248 -0.9 0.1361 -0.0276 -1.44 -1.6588 -0.9743 3033458 ChemDiv3_011239 CC1CC(C)CN(CCCNC(=O)Cn2ncn3c4cc(C)sc4cc3c2=O)C1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O20 compound treatment 0.4875 0.336 12.19 0.4823 0.319 16.68 20.4146 0.9881 3033460 ChemDiv3_011240 COc1cccc(NCc2cn(nc2c3cccs3)c4ccccc4)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O21 compound treatment 0.1545 0.00286 0.1 0.1714 0.00771 0.4 0.3589 0.8607 3033461 ChemDiv3_011241 COC(=O)c1c(C)c(C)sc1n2cccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O22 compound treatment 0.1573 0.00566 0.21 0.1489 -0.0148 -0.77 -0.4022 -0.5022 3120798 ChemDiv3_011242 Cc1ccccc1CNC(=O)c2c(C)nc3ccccn3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O23 mock treatment 0.1604 0.00876 0.32 0.1669 0.00321 0.17 0.3437 0.9558 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 O24 mock treatment 0.1514 -2.44E-4 -0.01 0.1667 0.00301 0.16 0.1053 0.6664 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P01 compound treatment 0.1526 9.56E-4 0.03 0.1552 -0.00849 -0.44 -0.2896 -0.6499 3033463 ChemDiv3_011243 FC(F)(F)c1cccc(NC(=O)CCN2N=C(CCC2=O)c3ccccc3)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P02 compound treatment 0.1982 0.0466 1.69 0.2095 0.0458 2.4 2.8909 0.9853 3120799 ChemDiv3_011244 Cc1ccc(cc1C)n2ncc3c(=O)n(CC(=O)NCc4ccccc4Cl)cnc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P03 compound treatment 0.1476 -0.00404 -0.15 0.1793 0.0156 0.82 0.4742 0.571 3033465 ChemDiv3_011245 COC(=O)c1ccc(CSc2nc3ccncc3[nH]2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P04 compound treatment 0.1353 -0.0163 -0.59 0.1247 -0.039 -2.04 -1.8627 -0.8764 3120800 ChemDiv3_011246 COc1ccc(Cl)cc1C(=O)Nc2ccc3nc4CCCCn4c(=O)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P05 compound treatment 0.1924 0.0408 1.48 0.1795 0.0158 0.83 1.6315 0.9624 3120801 ChemDiv3_011247 Cn1c(SCc2ccc(F)cc2)nc3ccc(cc13)C(=O)NCCc4ccc(Cl)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P06 compound treatment 0.107 -0.0446 -1.62 0.1087 -0.055 -2.88 -3.1813 -0.9631 3033468 ChemDiv3_011248 C/C(=C/c1ccccc1)/C(=O)Nc2ccc3nc4CCCCCn4c(=O)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P07 compound treatment 0.2328 0.0812 2.95 0.2456 0.0819 4.29 5.1153 0.9832 3120802 ChemDiv3_011249 Cc1cc(c2ccco2)n(CC(=O)NCc3ccccc3Cl)n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P08 compound treatment 0.1514 -2.44E-4 -0.01 0.1443 -0.0194 -1.01 -0.7239 -0.7132 3033470 ChemDiv3_011250 CCN1CCN(CC1)c2sc(nc2S(=O)(=O)c3ccc(Cl)cc3)S(=O)(=O)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P09 compound treatment 0.1657 0.0141 0.51 0.1712 0.00751 0.39 0.6389 0.9917 3120803 ChemDiv3_011251 CCOC(=O)c1oc2CC(C)(C)CC(=O)c2c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P10 compound treatment 0.1645 0.0129 0.47 0.1432 -0.0205 -1.07 -0.4284 -0.3663 3120804 ChemDiv3_011252 O=C(N1CCCC1)c2ccc3c(=O)n4CCCCCc4nc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P11 compound treatment 0.1498 -0.00184 -0.07 0.1499 -0.0138 -0.72 -0.5577 -0.7694 3033472 ChemDiv3_011253 Cc1ccc2OCC(=O)N(CCCC(=O)N3CCCCC3)c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P12 compound treatment 0.1563 0.00466 0.17 0.1507 -0.013 -0.68 -0.3612 -0.5156 3120805 ChemDiv3_011254 CCOc1ccc(CCNC(=O)c2ccc3c(=O)n4CCCCCc4nc3c2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P13 compound treatment 0.1453 -0.00634 -0.23 0.1567 -0.00699 -0.37 -0.4214 -0.9751 3033474 ChemDiv3_011255 Cc1n(Cc2ccccc2F)c(C)c3c(=O)n(CC(=O)O)ncc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P14 compound treatment 0.1302 -0.0214 -0.78 0.1317 -0.032 -1.67 -1.7344 -0.9393 3120806 ChemDiv3_011256 Cc1nc2ccc(cc2s1)S(=O)(=O)NC(C(=O)Nc3ccccc3C)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P15 compound treatment 0.2047 0.0531 1.93 0.1754 0.0117 0.61 1.7954 0.8883 3120807 ChemDiv3_011257 CCN1CCN(CC1)C(=O)C2CCN(CC2)S(=O)(=O)c3ccc4n(C5CCCC5)c(C)nc4c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P16 compound treatment 0.1656 0.014 0.51 0.1695 0.00581 0.3 0.5734 0.9703 3033476 ChemDiv3_011258 CN1CCN(CCNC(=O)Cn2cccc2C(=O)c3ccccc3)CC1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P17 compound treatment 0.1806 0.029 1.05 0.1784 0.0147 0.77 1.2879 0.9883 1041646 ChemDiv3_011259 Cn1c(cc2ccccc12)C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P18 compound treatment 0.1471 -0.00454 -0.16 0.1356 -0.0281 -1.47 -1.1563 -0.7815 3120808 ChemDiv3_011260 O=C(NCc1ccccn1)c2ccc3nc(sc3c2)N4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P19 compound treatment 0.1427 -0.00894 -0.32 0.1644 7.14E-4 0.04 -0.2031 -0.6216 3033479 ChemDiv3_011261 CC1CN(C(=O)n2ccnc2)c3cc(C)ccc3O1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P20 compound treatment 0.1306 -0.021 -0.76 0.15 -0.0137 -0.72 -1.0468 -0.9995 3120989 ChemDiv3_011262 Cc1cccc(N2CCN(CCNC(=O)c3ccc4nc(sc4c3)N5CCOCC5)CC2)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P21 compound treatment 0.1609 0.00926 0.34 0.1629 -7.86E-4 -0.04 0.2085 0.6159 3120990 ChemDiv3_011263 CC1CCN(CC1)C(=O)Cn2cnc3n(ncc3c2=O)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P22 compound treatment 0.1599 0.00826 0.3 0.1861 0.0224 1.17 1.0416 0.8601 3033490 ChemDiv3_011264 OC(=O)c1ccc(CNCCc2ccccc2)s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P23 mock treatment 0.1482 -0.00344 -0.13 0.1769 0.0132 0.69 0.4007 0.5701 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2032 P24 mock treatment 0.1848 0.0332 1.2 0.168 0.00431 0.23 1.0107 0.8254 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A01 compound treatment 0.1585 0.00356 0.13 0.1457 -0.0131 -0.69 -0.3933 -0.5639 3033492 ChemDiv3_011265 CC(CCc1ccccc1)NCc2ccc(s2)C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A02 compound treatment 0.1471 -0.00784 -0.28 0.1425 -0.0163 -0.85 -0.8044 -0.8946 3033494 ChemDiv3_011266 CC(C)NC(=O)C(C)n1c2ccccc2c3cnn(C)c(=O)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A03 compound treatment 0.1184 -0.0365 -1.33 0.1433 -0.0155 -0.81 -1.5114 -0.9721 1135416 ChemDiv3_011267 CN1C(=O)CC(c2ccccc2)S(=O)(=O)c3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A04 compound treatment 0.147 -0.00794 -0.29 0.1402 -0.0186 -0.97 -0.8921 -0.8788 3033498 ChemDiv3_011268 CCc1cccc(NC(=O)C2CCN(CC2)c3nn4c(=O)cc(C)nc4s3)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A05 compound treatment 0.1061 -0.0488 -1.77 0.1007 -0.0581 -3.04 -3.404 -0.967 3034261 ChemDiv3_011269 Cc1cccc(CSc2nc3ccncc3n2CC(=O)N4CCCC4)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A06 compound treatment 0.1223 -0.0326 -1.18 0.1155 -0.0433 -2.27 -2.4404 -0.9542 3120991 ChemDiv3_011270 CCc1nn(C(C)C(=O)NCCN2CCN(CC2)c3cccc(C)c3C)c(=O)c4cc5occc5n14 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A07 compound treatment 0.1416 -0.0133 -0.48 0.1976 0.0388 2.03 1.0941 0.5239 3034263 ChemDiv3_011271 Cc1ccc(Cn2c(SCc3cccc(c3)C(F)(F)F)nc4ccncc24)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A08 compound treatment 0.1847 0.0298 1.08 0.1825 0.0237 1.24 1.6414 0.9976 3120992 ChemDiv3_011272 CCc1nn(CC(=O)N(C)C2CCCCC2)c(=O)c3cc4cc(C)ccc4n13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A09 compound treatment 0.1981 0.0432 1.57 0.2064 0.0476 2.49 2.87 0.975 3120993 ChemDiv3_011273 COc1cccc(Cn2c(SCc3ccc(cc3)C(=O)NC4CCCC4)nc5ccncc25)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A10 compound treatment 0.783 0.628 22.8 0.6317 0.473 24.76 33.6261 0.9992 3034269 ChemDiv3_011274 CCn1c(cc2oc3ccccc3c12)C(=O)NCCc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A11 compound treatment 0.162 0.00706 0.26 0.174 0.0152 0.8 0.7441 0.8898 3120994 ChemDiv3_011275 Cn1c2ccccc2c3cnn(CC(=O)NCc4ccc5OCOc5c4)c(=O)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A12 compound treatment 0.1297 -0.0252 -0.92 0.1582 -5.93E-4 -0.03 -0.6698 -0.7307 3120995 ChemDiv3_011276 CC(NC(=O)Cn1ncc2c(C)n(Cc3ccc(F)cc3)c(C)c2c1=O)c4ccc5OCCOc5c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A13 compound treatment 0.1867 0.0318 1.15 0.1661 0.00731 0.38 1.0856 0.8938 3034274 ChemDiv3_011277 CNC(=O)Cn1ncc2c3ccccc3n(Cc4cc(C)ccc4C)c2c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A14 compound treatment 0.164 0.00906 0.33 0.1601 0.00131 0.07 0.2809 0.8363 3034277 ChemDiv3_011278 Nc1nc(CNC(=O)c2ccccc2)n[nH]1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A15 compound treatment 0.1396 -0.0153 -0.56 0.1509 -0.00789 -0.41 -0.6859 -0.9892 3120996 ChemDiv3_011279 CC1CCc2nn(CC(=O)N3CCCC3)cc2C1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A16 compound treatment 0.1476 -0.00734 -0.27 0.1521 -0.00669 -0.35 -0.4362 -0.9909 3033160 ChemDiv3_011280 c1csc(c1)c2ccccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A17 compound treatment 0.1417 -0.0132 -0.48 0.1408 -0.018 -0.94 -1.0059 -0.9512 3120997 ChemDiv3_011281 O=C(N1CCC2(CC1)OCCO2)c3cnn(c3n4cccc4)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A18 compound treatment 0.1508 -0.00414 -0.15 0.1783 0.0195 1.02 0.6158 0.5966 3033163 ChemDiv3_011282 CN(CCC#N)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A19 compound treatment 0.1455 -0.00944 -0.34 0.1582 -5.93E-4 -0.03 -0.2643 -0.7681 3120998 ChemDiv3_011283 Cc1nn(c(c1C(=O)N2CCCC2)n3cccc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A20 compound treatment 0.2024 0.0475 1.72 0.5255 0.367 19.2 14.7926 0.7675 3120999 ChemDiv3_011284 CCN(CC)C(=O)CSc1ncnc2n(Cc3ccc(F)cc3)nnc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A21 compound treatment 0.1384 -0.0165 -0.6 0.1607 0.00191 0.1 -0.354 -0.5816 3033170 ChemDiv3_011285 Clc1ccc(CCNC(=O)Cn2c3ccccc3c4cn[nH]c(=O)c24)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A22 compound treatment 0.228 0.0731 2.65 0.242 0.0832 4.36 4.9553 0.9717 3121000 ChemDiv3_011286 COc1ccc(cc1)n2nnc3c(SCC(=O)Nc4cccc(c4)C(F)(F)F)ncnc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A23 mock treatment 0.1341 -0.0208 -0.76 0.1607 0.00191 0.1 -0.4643 -0.6085 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 A24 mock treatment 0.1575 0.00256 0.09 0.1618 0.00301 0.16 0.177 0.9684 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B01 compound treatment 0.1249 -0.03 -1.09 0.1475 -0.0113 -0.59 -1.1891 -0.9587 3033174 ChemDiv3_011287 Cc1cc(C)c2c(nn3c(C)c(CCC(=O)NC4CCCC4)c(C)nc23)n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B02 compound treatment 0.1374 -0.0175 -0.64 0.1444 -0.0144 -0.75 -0.983 -0.9965 3121001 ChemDiv3_011288 CN(CCCn1cnc2c3ccccc3[nH]c2c1=O)C4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B03 compound treatment 0.1521 -0.00284 -0.1 0.1438 -0.015 -0.78 -0.6279 -0.7932 3121002 ChemDiv3_011289 CCC(C)NC(=O)CC(c1ccc(OC)cc1)n2cccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B04 compound treatment 0.1597 0.00476 0.17 0.1553 -0.00349 -0.18 -0.0072 -0.0284 3033180 ChemDiv3_011290 CCn1cc(/C=C(\NC(=O)c2ccccc2)/C(=O)N3CCCC3)c4ccccc14 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B05 compound treatment 0.1295 -0.0254 -0.92 0.1265 -0.0323 -1.69 -1.8484 -0.9595 3121003 ChemDiv3_011291 CCc1ccc(cc1)c2nc(C(=O)N)c3[nH]c(=O)n(c4ccccc4)c3n2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B06 compound treatment 0.1389 -0.016 -0.58 0.1246 -0.0342 -1.79 -1.6775 -0.8912 3121004 ChemDiv3_011292 Cc1ccc2n(CC(=O)OCc3ccccc3)c4nc5ccccc5nc4c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B07 compound treatment 0.1585 0.00356 0.13 0.1444 -0.0144 -0.75 -0.4414 -0.5774 3033248 ChemDiv3_011293 CCS(=O)(=O)NCCc1csc(C)n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B08 compound treatment 0.1533 -0.00164 -0.06 0.1467 -0.0121 -0.63 -0.4898 -0.7702 3121005 ChemDiv3_011294 CCCCn1c(CCNC(=O)C(C)C)nc2ccccc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B09 compound treatment 0.1527 -0.00224 -0.08 0.145 -0.0138 -0.72 -0.5681 -0.7818 3121006 ChemDiv3_011295 OC(=O)C1CC=CCC1C(=O)NCCc2csc(n2)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B10 compound treatment 0.6917 0.537 19.48 0.6553 0.497 25.99 32.1563 0.9899 3033253 ChemDiv3_011296 C(Cn1c(nc2ccccc12)c3ccco3)C4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B11 compound treatment 0.1266 -0.0283 -1.03 0.1405 -0.0183 -0.96 -1.4046 -0.9994 3121007 ChemDiv3_011297 O=C(CC1CCCCC1)NCc2cn3ccsc3n2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B12 compound treatment 0.155 5.94E-5 0.0 0.1502 -0.00859 -0.45 -0.3166 -0.7037 3033257 ChemDiv3_011298 Cc1cccc(c1)c2nc3ccccc3n2CC=C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B13 compound treatment 0.1484 -0.00654 -0.24 0.1477 -0.0111 -0.58 -0.5785 -0.9221 3121008 ChemDiv3_011299 Cc1csc2nc(CNS(=O)(=O)c3ccccc3)cn12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B14 compound treatment 0.1426 -0.0123 -0.45 0.1447 -0.0141 -0.74 -0.8384 -0.9714 3033260 ChemDiv3_011300 Clc1ccc(OCCn2cnc3ccccc23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B15 compound treatment 0.1331 -0.0218 -0.79 0.1424 -0.0164 -0.86 -1.1674 -0.9992 3121009 ChemDiv3_011301 Cc1ccc(C)c(CN(C2=NC3CS(=O)(=O)CC3S2)c4cccc(Cl)c4)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B16 compound treatment 0.643 0.488 17.72 0.6332 0.474 24.84 30.0882 0.9863 3121010 ChemDiv3_011302 Cc1cccc(OCCn2c(nc3ccccc23)c4cccc(C)c4)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B17 compound treatment 0.132 -0.0229 -0.83 0.1518 -0.00699 -0.37 -0.8477 -0.9319 3033265 ChemDiv3_011303 CCn1c(C)c(CCC(=O)NCCCc2ccccc2)c(=O)n3nc(cc13)c4ccccc4OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B18 compound treatment 0.1494 -0.00554 -0.2 0.1571 -0.00169 -0.09 -0.2049 -0.9322 3121011 ChemDiv3_011304 CC(C)c1ccc(Cn2c(CCNC(=O)C)nc3ccccc23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B19 compound treatment 0.1479 -0.00704 -0.26 0.1556 -0.00319 -0.17 -0.2989 -0.9788 3033337 ChemDiv3_011305 CNC(=O)Nc1ccc2snnc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B20 compound treatment 0.1462 -0.00874 -0.32 0.1555 -0.00329 -0.17 -0.3463 -0.9589 1332733 ChemDiv3_011306 OC(=O)Cn1nnc(n1)c2ccccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B21 compound treatment 0.173 0.0181 0.66 0.1717 0.0129 0.68 0.9413 0.9999 3121012 ChemDiv3_011307 O=C(NC1=NCCS1)Nc2ccc3snnc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B22 compound treatment 0.1547 -2.41E-4 -0.01 0.1614 0.00261 0.14 0.0903 0.6605 1020992 ChemDiv3_011308 CN1CCN(CC1)C(=O)c2ccc(N)cc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B23 mock treatment 0.1505 -0.00444 -0.16 0.1563 -0.00249 -0.13 -0.2063 -0.9945 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 B24 mock treatment 0.1579 0.00296 0.11 0.1533 -0.00549 -0.29 -0.1274 -0.415 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C01 compound treatment 1.8096 1.65 60.06 1.9671 1.81 94.67 109.4086 0.9759 3121013 ChemDiv3_011309 O=C(CC(=O)Nc1ccccn1)Nc2ccc3nc4CCCCCn4c(=O)c3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C02 compound treatment 0.1443 -0.0106 -0.39 0.1382 -0.0206 -1.08 -1.0354 -0.9042 3121014 ChemDiv3_011310 CCCNC(=O)C(C)n1c2ccccc2c3cnn(C)c(=O)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C03 compound treatment 0.1823 0.0274 0.99 0.21 0.0512 2.68 2.5978 0.9087 3033345 ChemDiv3_011311 COc1ccc(Cl)cc1NC(=O)CN2C(=O)CC(c3ccccc3)S(=O)(=O)c4ccccc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C04 compound treatment 0.1473 -0.00764 -0.28 0.1442 -0.0146 -0.76 -0.7363 -0.906 3121015 ChemDiv3_011312 CN(CC(=O)N1CCCCC1)c2nn3c(=O)cc(C)nc3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C05 compound treatment 0.2165 0.0616 2.23 0.1967 0.0379 1.98 2.9832 0.9982 3121016 ChemDiv3_011313 CCC(C(=O)NC1CCCC1)n2c(SCc3ccc(C)cc3)nc4ccncc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C06 compound treatment 0.1392 -0.0157 -0.57 0.1424 -0.0164 -0.86 -1.0109 -0.9805 3033350 ChemDiv3_011314 CCc1nn(CCCC(=O)N(C)Cc2ccccc2)c(=O)c3cc4occc4n13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C07 compound treatment 0.1984 0.0435 1.58 0.1699 0.0111 0.58 1.5266 0.908 3121197 ChemDiv3_011315 FC(F)(F)c1cccc(CSc2nc3ccncc3n2CC(=O)NCCC4=CCCCC4)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C08 compound treatment 0.3187 0.164 5.94 0.2796 0.121 6.32 8.6751 0.9995 3121198 ChemDiv3_011316 CCc1nn(Cc2ccccc2)c(=O)c3cc4cc(C)ccc4n13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C09 compound treatment 0.144 -0.0109 -0.4 0.1433 -0.0155 -0.81 -0.8543 -0.946 3121199 ChemDiv3_011317 Cc1c(CNCc2ccc(C)cc2)c(C(=O)O)c(C)n1Cc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C10 compound treatment 0.1453 -0.00964 -0.35 0.1449 -0.0139 -0.73 -0.7617 -0.9438 3033421 ChemDiv3_011318 CC(C)NC(=O)Cn1c(C)c2cnn(c3ccccc3)c(=O)c2c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C11 compound treatment 0.2053 0.0504 1.83 0.1988 0.04 2.09 2.7735 0.9977 3121200 ChemDiv3_011319 CCCNC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C12 compound treatment 0.1353 -0.0196 -0.71 0.1373 -0.0215 -1.13 -1.2997 -0.9758 3033423 ChemDiv3_011320 CCN(CC)C(=O)Cn1ncc2c(C)n(Cc3ccccc3F)c(C)c2c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C13 compound treatment 0.1135 -0.0414 -1.5 0.1635 0.00471 0.25 -0.8894 -0.5835 3121201 ChemDiv3_011321 CCN(Cc1ccccc1)C(=O)Cn2ncc3c4ccccc4n(Cc5c(C)cc(C)cc5C)c3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C14 compound treatment 0.1267 -0.0282 -1.03 0.202 0.0432 2.26 0.8745 0.3522 3121202 ChemDiv3_011322 CCOc1ccc(cc1)c2cc(NC(=O)Nc3ccc(F)cc3)c(s2)C(=O)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C15 compound treatment 0.1406 -0.0143 -0.52 0.151 -0.00779 -0.41 -0.6566 -0.9927 3033427 ChemDiv3_011323 CNC(=O)Cn1cc2CC(C)CCc2n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C16 compound treatment 0.1495 -0.00544 -0.2 0.143 -0.0158 -0.83 -0.7243 -0.852 3121203 ChemDiv3_011324 O=C(NCCN1CCC(Cc2ccccc2)CC1)c3ccc(s3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C17 compound treatment 0.1502 -0.00474 -0.17 0.1434 -0.0154 -0.81 -0.6915 -0.8392 3033430 ChemDiv3_011325 O=C(N1CCCCC1)c2cnn(c2n3cccc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C18 compound treatment 0.1624 0.00746 0.27 0.1595 7.07E-4 0.04 0.2176 0.7963 3121204 ChemDiv3_011326 CSc1ccc(CCNC(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C19 compound treatment 0.1366 -0.0183 -0.67 0.142 -0.0168 -0.88 -1.0924 -0.9906 3033431 ChemDiv3_011327 CCOC(=O)N1CCC(CC1)NC(=O)c2c(C)nn(c2n3cccc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C20 compound treatment 0.1383 -0.0166 -0.6 0.1645 0.00571 0.3 -0.2159 -0.3203 3121205 ChemDiv3_011328 Fc1ccc(Cn2nnc3c(SCC(=O)OCc4ccccc4)ncnc23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C21 compound treatment 0.149 -0.00594 -0.22 0.1496 -0.00919 -0.48 -0.4928 -0.9344 3121206 ChemDiv3_011329 CC(C)NC(=O)Cn1c2ccccc2c3cn[nH]c(=O)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C22 compound treatment 0.147 -0.00794 -0.29 0.158 -7.93E-4 -0.04 -0.2332 -0.8007 3033502 ChemDiv3_011330 CCOC(=O)C(C)Sc1ncnc2n(nnc12)c3ccc(OC)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C23 mock treatment 0.147 -0.00794 -0.29 0.1532 -0.00559 -0.29 -0.4109 -1.0 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 C24 mock treatment 0.1491 -0.00584 -0.21 0.161 0.00221 0.12 -0.0682 -0.2826 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D01 compound treatment 0.1384 -0.0165 -0.6 0.1498 -0.00899 -0.47 -0.7575 -0.9928 3121207 ChemDiv3_011331 CC(C)NC(=O)CCc1c(C)nc2c3c(C)cc(C)nc3nn2c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D02 compound treatment 0.1517 -0.00324 -0.12 0.1342 -0.0246 -1.29 -0.9936 -0.7685 3033506 ChemDiv3_011332 CC1CCCCN1CCn2cnc3c4cc(C)ccc4[nH]c3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D03 compound treatment 0.1414 -0.0135 -0.49 0.1398 -0.019 -0.99 -1.0506 -0.9472 3121208 ChemDiv3_011333 COc1ccc(cc1)C(CC(=O)Nc2cc(OC)cc(OC)c2)n3cccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D04 compound treatment 0.1391 -0.0158 -0.57 0.1376 -0.0212 -1.11 -1.1911 -0.9532 3121209 ChemDiv3_011334 CCn1cc(/C=C(\NC(=O)c2ccccc2Cl)/C(=O)N3CCc4ccccc34)c5ccccc15 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D05 compound treatment 0.1443 -0.0106 -0.39 0.1502 -0.00859 -0.45 -0.5912 -0.9971 3033508 ChemDiv3_011335 Cc1nc(CNS(=O)(=O)c2cccs2)cs1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D06 compound treatment 0.1358 -0.0191 -0.69 0.1368 -0.022 -1.15 -1.3054 -0.9708 3033510 ChemDiv3_011336 COc1ccc(OCCn2c(=O)oc3ccccc23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D07 compound treatment 0.1469 -0.00804 -0.29 0.1459 -0.0129 -0.67 -0.6837 -0.9297 3121210 ChemDiv3_011337 Cc1nc(CCNS(=O)(=O)c2cccs2)cs1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D08 compound treatment 0.1446 -0.0103 -0.38 0.1518 -0.00699 -0.37 -0.5243 -0.9999 3033513 ChemDiv3_011338 Cc1ccc(C)c(CSCc2nc3ccccc3[nH]2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D09 compound treatment 0.2074 0.0525 1.9 0.1943 0.0355 1.86 2.6608 0.9999 3121211 ChemDiv3_011339 Cc1nn(c2ccc(C)cc2)c3nc(C)c(CCC(=O)NCc4cccs4)c(C)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D10 compound treatment 0.1336 -0.0213 -0.77 0.1301 -0.0287 -1.5 -1.6099 -0.9526 3033516 ChemDiv3_011340 CCn1c(nc2ccccc12)c3ccco3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D11 compound treatment 0.1453 -0.00964 -0.35 0.1432 -0.0156 -0.82 -0.8247 -0.9285 3121212 ChemDiv3_011341 CCCC(=O)NCc1cn2ccsc2n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D12 compound treatment 0.1478 -0.00714 -0.26 0.1587 -9.33E-5 0.0 -0.1867 -0.7203 3121213 ChemDiv3_011342 O=C(NCCc1nc2ccccc2n1Cc3ccccc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D13 compound treatment 0.1571 0.00216 0.08 0.1614 0.00261 0.14 0.1519 0.9653 3033594 ChemDiv3_011343 CCCS(=O)(=O)NCc1cn2c(C)csc2n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D14 compound treatment 0.139 -0.0159 -0.58 0.1474 -0.0114 -0.6 -0.8309 -0.9999 3121214 ChemDiv3_011344 CC(=C)Cn1c(nc2ccccc12)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D15 compound treatment 0.1461 -0.00884 -0.32 0.149 -0.00979 -0.51 -0.5894 -0.9745 3121215 ChemDiv3_011345 CCCN(C1=NC2CS(=O)(=O)CC2S1)c3ccccc3F 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D16 compound treatment 0.1438 -0.0111 -0.4 0.1398 -0.019 -0.99 -0.989 -0.9214 3033600 ChemDiv3_011346 CC(=O)NCc1nc2ccccc2n1Cc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D17 compound treatment 0.1352 -0.0197 -0.72 0.1463 -0.0125 -0.65 -0.9691 -0.999 3121216 ChemDiv3_011347 CCn1c(C)c(CCC(=O)N2CCCC2)c(=O)n3nc(cc13)c4ccccc4OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D18 compound treatment 0.172 0.0171 0.62 0.1412 -0.0176 -0.92 -0.2134 -0.1923 3033603 ChemDiv3_011348 CC(=O)NCCc1nc2ccccc2n1CCc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D19 compound treatment 0.138 -0.0169 -0.61 0.1522 -0.00659 -0.35 -0.6789 -0.9627 3033605 ChemDiv3_011349 CNC(=O)c1ccc2snnc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D20 compound treatment 0.1593 0.00436 0.16 0.2079 0.0491 2.57 1.9297 0.7492 3121217 ChemDiv3_011350 Nc1ccc(cc1)n2cnnn2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D21 compound treatment 0.1076 -0.0473 -1.72 0.1822 0.0234 1.23 -0.3486 -0.1652 3121218 ChemDiv3_011351 CC1CN(C(=O)Nc2ccc3snnc3c2)c4ccccc14 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D22 compound treatment 0.1415 -0.0134 -0.49 0.1337 -0.0251 -1.31 -1.2739 -0.9091 3033610 ChemDiv3_011352 FC(F)(F)c1ccc(nc1)N2CCN(CC2)C(=O)Nc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D23 mock treatment 0.1497 -0.00524 -0.19 0.1506 -0.00819 -0.43 -0.4378 -0.9331 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 D24 mock treatment 0.157 0.00206 0.07 0.1611 0.00231 0.12 0.1382 0.9734 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E01 compound treatment 0.1405 -0.0144 -0.52 0.1645 0.00571 0.3 -0.1594 -0.2642 3121219 ChemDiv3_011353 COc1ccc(cc1)N2C(c3c(C2=O)n(C)c4ccccc34)c5cccc(OC)c5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E02 compound treatment 0.165 0.0101 0.37 0.1647 0.00591 0.31 0.4768 0.9966 3121220 ChemDiv3_011354 CNC(=O)C(C)n1c2ccccc2c3cn[nH]c(=O)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E03 compound treatment 0.1347 -0.0202 -0.73 0.1388 -0.02 -1.05 -1.2596 -0.985 3033674 ChemDiv3_011355 FC(F)(F)c1ccccc1NC(=O)CN2C(=O)CC(c3ccccc3)S(=O)(=O)c4ccccc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E04 compound treatment 0.1518 -0.00314 -0.11 0.1514 -0.00739 -0.39 -0.3543 -0.8781 3121221 ChemDiv3_011356 Cc1nn(CC(=O)NCC2CCCO2)c(=O)c3cc4occc4n13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E05 compound treatment 0.2486 0.0937 3.4 0.2341 0.0753 3.94 5.1916 0.9973 3033676 ChemDiv3_011357 Cc1cc(C)c(Cn2c(SCc3cccc(F)c3)nc4ccncc24)c(C)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E06 compound treatment 0.154 -9.41E-4 -0.03 0.1631 0.00431 0.23 0.1353 0.5933 3121222 ChemDiv3_011358 CCOc1ccc(NC(=O)CCCn2nc(CC)n3c4ccoc4cc3c2=O)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E07 compound treatment 0.1693 0.0144 0.52 0.1596 8.07E-4 0.04 0.3984 0.7619 3121223 ChemDiv3_011359 CC(C)CCNC(=O)Cn1c(SCc2c(F)cccc2Cl)nc3ccncc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E08 compound treatment 0.2206 0.0657 2.38 0.214 0.0552 2.89 3.7289 0.9954 3121224 ChemDiv3_011360 Cn1c(cc2oc3ccccc3c12)C(=O)NCc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E09 compound treatment 0.1414 -0.0135 -0.49 0.137 -0.0218 -1.14 -1.1543 -0.9292 3121225 ChemDiv3_011361 CC(NCc1c(C)n(Cc2ccccc2)c(C)c1C(=O)O)C3(CC4CC5CC(C4)C3)C5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E10 compound treatment 0.168 0.0131 0.47 0.1592 4.07E-4 0.02 0.3502 0.7381 3033681 ChemDiv3_011362 CCC(C(=O)Nc1ccc(OC)c(OC)c1)n2c(C)c3cnn(c4ccccc4)c(=O)c3c2C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E11 compound treatment 0.1419 -0.013 -0.47 0.147 -0.0118 -0.62 -0.7713 -0.9914 3121401 ChemDiv3_011363 O=C(Cn1ncc2c3ccccc3n(Cc4ccccc4)c2c1=O)N5CCOCC5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E12 compound treatment 0.158 0.00306 0.11 0.1559 -0.00289 -0.15 -0.0286 -0.1522 3033685 ChemDiv3_011364 Cc1n(Cc2ccccc2F)c(C)c3c(=O)n(CC(=O)N4CCC5(CC4)OCCO5)ncc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E13 compound treatment 0.121 -0.0339 -1.23 0.14 -0.0188 -0.98 -1.5668 -0.9938 3121402 ChemDiv3_011365 NC(=O)C1CCN(CC1)C(=O)Cn2ncc3c4ccccc4n(Cc5ccc(F)cc5)c3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E14 compound treatment 0.1526 -0.00234 -0.08 0.147 -0.0118 -0.62 -0.4966 -0.7969 3033687 ChemDiv3_011366 O=c1[nH]cnc2cc(sc12)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E15 compound treatment 0.155 5.94E-5 0.0 0.1489 -0.00989 -0.52 -0.3647 -0.7042 3121403 ChemDiv3_011367 CCCCN(C)C(=O)Cn1cc2CCCCCc2n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E16 compound treatment 0.2329 0.078 2.83 0.1755 0.0167 0.87 2.6194 0.8844 3033689 ChemDiv3_011368 CCOC(=O)c1cccc(NC(=O)c2ccc(s2)c3ccccc3)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E17 compound treatment 0.1463 -0.00864 -0.31 0.153 -0.00579 -0.3 -0.4362 -0.9999 3121404 ChemDiv3_011369 O=C(NCc1ccccc1)c2cnn(c2n3cccc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E18 compound treatment 0.5464 0.391 14.21 0.5327 0.374 19.57 23.8886 0.9876 3121405 ChemDiv3_011370 COc1ccccc1NC(=O)CSc2ncnc3n(Cc4ccccc4)nnc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E19 compound treatment 0.1818 0.0269 0.97 0.1889 0.0301 1.58 1.8039 0.9733 3121406 ChemDiv3_011371 COc1cc(OC)c(NC(=O)c2c(C)nn(c2n3cccc3)c4ccccc4)cc1Cl 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E20 compound treatment 1.2242 1.07 38.81 1.279 1.12 58.64 68.9116 0.9799 3033749 ChemDiv3_011372 Fc1ccc(Cn2nnc3c(SCC(=O)c4ccccc4)ncnc23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E21 compound treatment 0.1637 0.00876 0.32 0.1823 0.0235 1.23 1.095 0.8615 3121407 ChemDiv3_011373 CC1CCC(CC1)NC(=O)Cn2c3ccccc3c4cn[nH]c(=O)c24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E22 compound treatment 0.156 0.00106 0.04 0.1589 1.07E-4 0.01 0.0311 0.8014 3033752 ChemDiv3_011374 OC(=O)CCc1nc2ncccc2c(=O)n1Cc3ccc(F)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E23 mock treatment 0.157 0.00206 0.07 0.1696 0.0108 0.57 0.4529 0.7936 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 E24 mock treatment 0.1615 0.00656 0.24 0.168 0.00921 0.48 0.5092 0.9472 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F01 compound treatment 0.1398 -0.0151 -0.55 0.2613 0.103 5.37 3.4059 0.6314 3121408 ChemDiv3_011375 Cc1cc(C)c2c(nn3c(C)c(CCC(=O)NCCc4ccccc4)c(C)nc23)n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F02 compound treatment 0.1498 -0.00514 -0.19 0.1465 -0.0123 -0.64 -0.587 -0.876 3033756 ChemDiv3_011376 CCC1CCCN1Cn2cnc3c4cc(C)ccc4[nH]c3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F03 compound treatment 0.1551 1.59E-4 0.01 0.1543 -0.00449 -0.24 -0.1622 -0.6895 3121409 ChemDiv3_011377 COc1ccc(NC(=O)C(C)n2cccc2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F04 compound treatment 0.1511 -0.00384 -0.14 0.1495 -0.00929 -0.49 -0.4426 -0.8745 3121410 ChemDiv3_011378 CCn1c(CCNC(=O)C2CCCCC2)nc3ccccc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F05 compound treatment 0.2496 0.0947 3.44 0.2974 0.139 7.26 7.5605 0.9417 3033761 ChemDiv3_011379 Cc1ccc(c(C)c1)S(=O)(=O)NCc2csc(n2)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F06 compound treatment 0.1898 0.0349 1.27 0.2049 0.0461 2.41 2.6015 0.9546 3121411 ChemDiv3_011380 CC(C)Oc1ccccc1Cn2c(=O)oc3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F07 compound treatment 0.1556 6.59E-4 0.02 0.152 -0.00679 -0.36 -0.2345 -0.658 3033762 ChemDiv3_011381 Cc1nc(CCNS(=O)(=O)c2ccc(C)cc2)cs1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F08 compound treatment 0.1534 -0.00154 -0.06 0.1367 -0.0221 -1.16 -0.8574 -0.7404 1240157 ChemDiv3_011382 CC(SCc1nc2ccccc2[nH]1)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F09 compound treatment 0.1602 0.00526 0.19 0.1567 -0.00209 -0.11 0.0575 0.2612 3121412 ChemDiv3_011383 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3)Nc4cccnc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F10 compound treatment 0.2989 0.144 5.23 0.3246 0.166 8.68 9.8327 0.9705 3033767 ChemDiv3_011384 CC(C)Cc1ccc(cc1)C(C)c2nc3ccccc3n2C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F11 compound treatment 0.1263 -0.0286 -1.04 0.152 -0.00679 -0.36 -0.9866 -0.8979 3121413 ChemDiv3_011385 CC(C)(C)CC(=O)NCc1cn2ccsc2n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F12 compound treatment 0.099 -0.0559 -2.03 0.157 -0.00179 -0.09 -1.5022 -0.739 3034195 ChemDiv3_011386 Cn1c(CCCO)nc2ccccc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F13 compound treatment 0.1374 -0.0175 -0.64 0.1664 0.00761 0.4 -0.1686 -0.2246 3121414 ChemDiv3_011387 Cc1ccc(cc1)c2nc3ncccn3c2NC(=O)C4CC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F14 compound treatment 0.2086 0.0537 1.95 0.2352 0.0764 4.0 4.2056 0.9453 3034197 ChemDiv3_011388 C(c1ccccc1)n2c(nc3ccccc23)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F15 compound treatment 0.1711 0.0162 0.59 0.1654 0.00661 0.35 0.6593 0.9683 3121415 ChemDiv3_011389 Cc1nn2c(C)c(CC(=O)Nc3cc(C)ccc3C)c(C)nc2c1c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F16 compound treatment 0.1476 -0.00734 -0.27 0.1485 -0.0103 -0.54 -0.5694 -0.9473 3034200 ChemDiv3_011390 CCCC(=O)NCc1nc2ccccc2n1C(C)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F17 compound treatment 0.1457 -0.00924 -0.34 0.1502 -0.00859 -0.45 -0.5553 -0.9895 3121416 ChemDiv3_011391 CC1CCN(CC1)C(=O)CCc2c(C)nc3n(C)nc(C)c3c2C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F18 compound treatment 0.1314 -0.0235 -0.85 0.1559 -0.00289 -0.15 -0.7113 -0.8197 3034205 ChemDiv3_011392 CC(=O)NCCc1nc2ccccc2n1CCOc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F19 compound treatment 0.1563 0.00136 0.05 0.1564 -0.00239 -0.13 -0.0537 -0.3988 3121417 ChemDiv3_011393 CCc1ccccc1NC(=O)c2ccc3snnc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F20 compound treatment 0.1556 6.59E-4 0.02 0.1557 -0.00309 -0.16 -0.0976 -0.5961 3034210 ChemDiv3_011394 Cc1cc(C)n(CCC(=O)O)n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F21 compound treatment 0.1482 -0.00674 -0.24 0.1662 0.00741 0.39 0.1012 0.2206 3121418 ChemDiv3_011395 CC1(CC2CC(C)(C)C1)CN2C(=O)Nc3ccc4snnc4c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F22 compound treatment 0.1569 0.00196 0.07 0.1586 -1.93E-4 -0.01 0.0431 0.6004 3121419 ChemDiv3_011396 CCOc1ccc(NC(=O)N2CC(C)OC(C)C2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F23 mock treatment 0.1671 0.0122 0.44 0.1601 0.00131 0.07 0.3605 0.8071 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 F24 mock treatment 0.1704 0.0155 0.56 0.1591 3.07E-4 0.02 0.4081 0.727 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G01 compound treatment 0.1527 -0.00224 -0.08 0.1498 -0.00899 -0.47 -0.3904 -0.8172 3034280 ChemDiv3_011397 CCN1C(=O)CCS(=O)(=O)c2ccccc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G02 compound treatment 0.1562 0.00126 0.05 0.1655 0.00671 0.35 0.2806 0.7925 3121420 ChemDiv3_011398 CCC(C(=O)NCc1ccccc1)n2c3ccccc3c4cn[nH]c(=O)c24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G03 compound treatment 0.1456 -0.00934 -0.34 0.147 -0.0118 -0.62 -0.6763 -0.9602 3121421 ChemDiv3_011399 O=C(CN1C(=O)CC(c2ccccc2)S(=O)(=O)c3ccccc13)NC4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G04 compound treatment 0.1631 0.00816 0.3 0.1496 -0.00919 -0.48 -0.1309 -0.2316 3034289 ChemDiv3_011400 CCc1nn(CC(=O)NC2CC2)c(=O)c3cc4occc4n13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G05 compound treatment 0.166 0.0111 0.4 0.1609 0.00211 0.11 0.3618 0.8692 3121422 ChemDiv3_011401 CCC(C(=O)Nc1ccccc1F)n2c(SCc3ccc(F)cc3)nc4ccncc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G06 compound treatment 0.1309 -0.024 -0.87 0.1486 -0.0102 -0.53 -0.9944 -0.9722 3034293 ChemDiv3_011402 O=C(CCCn1ncn2c3ccoc3cc2c1=O)NCCc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G07 compound treatment 0.2342 0.0793 2.88 0.2781 0.119 6.25 6.4508 0.9381 3034296 ChemDiv3_011403 Cc1ccccc1NC(=O)Nc2cc3sccc3n2C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G08 compound treatment 0.1793 0.0244 0.88 0.1605 0.00171 0.09 0.6884 0.7746 3121423 ChemDiv3_011404 Cn1c(cc2oc3ccccc3c12)C(=O)NC4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G09 compound treatment 0.1476 -0.00734 -0.27 0.1459 -0.0129 -0.67 -0.6657 -0.9174 3121424 ChemDiv3_011405 CC(CCc1ccccc1)NCc2c(C)n(Cc3ccc(C)cc3)c(C)c2C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G10 compound treatment 0.1362 -0.0187 -0.68 0.1388 -0.02 -1.05 -1.2211 -0.9782 3034299 ChemDiv3_011406 CN(Cc1ccccc1)C(=O)CCCn2c(C)c3cnn(c4ccccc4)c(=O)c3c2C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G11 compound treatment 0.2291 0.0742 2.69 0.2742 0.115 6.04 6.1755 0.9337 3121425 ChemDiv3_011407 COc1cccc(NC(=O)Cn2ncc3c4ccccc4n(Cc5ccccc5)c3c2=O)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G12 compound treatment 0.1718 0.0169 0.61 0.1679 0.00911 0.48 0.7698 0.9924 3121426 ChemDiv3_011408 COC(=O)c1ccc(c2ccco2)n1Cc3nc(oc3C)c4ccccc4F 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G13 compound treatment 0.1503 -0.00464 -0.17 0.1614 0.00261 0.14 -0.0226 -0.1043 3034302 ChemDiv3_011409 CNC(=O)Cn1ncc2c3ccccc3n(Cc4ccccc4F)c2c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G14 compound treatment 0.1402 -0.0147 -0.54 0.1419 -0.0169 -0.88 -1.0037 -0.971 3121427 ChemDiv3_011410 CCOc1ccc(cc1)c2cc3[nH]c(=O)n(c4ccccc4C(F)(F)F)c(=O)c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G15 compound treatment 0.1547 -2.41E-4 -0.01 0.1498 -0.00899 -0.47 -0.3391 -0.7201 3033183 ChemDiv3_011411 O=C(Cn1cc2CCCCCc2n1)N3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G16 compound treatment 0.1419 -0.013 -0.47 0.1306 -0.0282 -1.48 -1.3784 -0.8893 3121428 ChemDiv3_011412 CN(Cc1ccccc1)C(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G17 compound treatment 0.1567 0.00176 0.06 0.1472 -0.0116 -0.61 -0.384 -0.6292 3033185 ChemDiv3_011413 CCCNC(=O)c1cnn(c1n2cccc2)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G18 compound treatment 0.2261 0.0712 2.58 0.3944 0.236 12.33 10.548 0.837 3121600 ChemDiv3_011414 O=C(CSc1ncnc2n(Cc3ccccc3)nnc12)NCc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G19 compound treatment 0.34 0.185 6.72 0.3018 0.143 7.49 10.0436 0.9985 3121601 ChemDiv3_011415 COC(=O)c1ccccc1NC(=O)c2c(C)nn(c2n3cccc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G20 compound treatment 0.1663 0.0114 0.41 0.1775 0.0187 0.98 0.984 0.9261 3033190 ChemDiv3_011416 Cc1ccc(cc1)n2nnc3c(SCC(=O)N4CCCC4)ncnc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G21 compound treatment 0.2056 0.0507 1.84 0.2573 0.0985 5.16 4.9467 0.9035 3121602 ChemDiv3_011417 O=C(Cn1c2ccccc2c3cn[nH]c(=O)c13)NCCC4=CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G22 compound treatment 0.1813 0.0264 0.96 0.1902 0.0314 1.64 1.8392 0.9668 3033194 ChemDiv3_011418 COc1ccc(Cn2c(CCC(=O)NCCC3=CCCCC3)nc4ncccc4c2=O)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G23 mock treatment 0.1326 -0.0223 -0.81 0.1345 -0.0243 -1.27 -1.4727 -0.9764 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 G24 mock treatment 0.1457 -0.00924 -0.34 0.1314 -0.0274 -1.43 -1.2512 -0.8496 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H01 compound treatment 0.1926 0.0377 1.37 0.1862 0.0274 1.43 1.9811 0.9997 3121603 ChemDiv3_011419 Cc1ccc(NC(=O)CCc2c(C)nc3c4c(C)cc(C)nc4nn3c2C)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H02 compound treatment 0.1643 0.00936 0.34 0.1591 3.07E-4 0.02 0.2516 0.7397 3121604 ChemDiv3_011420 COc1ccc2[nH]c3c(=O)n(CCc4ccc(Cl)cc4)cnc3c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H03 compound treatment 0.1356 -0.0193 -0.7 0.1322 -0.0266 -1.39 -1.4808 -0.9498 3033200 ChemDiv3_011421 CCc1ccc(NC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H04 compound treatment 0.2495 0.0946 3.43 0.2348 0.076 3.98 5.2406 0.9973 3033269 ChemDiv3_011422 Cc1ccccc1OCCn2c(CCCNC(=O)C3CCCCC3)nc4ccccc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H05 compound treatment 0.1441 -0.0108 -0.39 0.144 -0.0148 -0.77 -0.8259 -0.9507 3121605 ChemDiv3_011423 COc1ccc(cc1OC)S(=O)(=O)NCc2csc(n2)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H06 compound treatment 0.1119 -0.043 -1.56 0.2541 0.0953 4.99 2.4233 0.4635 3033273 ChemDiv3_011424 C=Cn1c2ccccc2c3nc4ccccc4nc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H07 compound treatment 0.1386 -0.0163 -0.59 0.1473 -0.0115 -0.6 -0.8449 -1.0 3121606 ChemDiv3_011425 CCS(=O)(=O)NCCc1csc(n1)c2ccccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H08 compound treatment 0.125 -0.0299 -1.09 0.2913 0.133 6.94 4.1366 0.5891 3033278 ChemDiv3_011426 C(CC1CCCCC1)SCc2nc3ccccc3[nH]2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H09 compound treatment 0.1319 -0.023 -0.84 0.153 -0.00579 -0.3 -0.8058 -0.9058 3121607 ChemDiv3_011427 CCN(C(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H10 compound treatment 0.1361 -0.0188 -0.68 0.1367 -0.0221 -1.16 -1.3014 -0.9686 3033281 ChemDiv3_011428 Cc1ccc(C)c(Cn2c(CO)nc3ccccc23)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H11 compound treatment 0.1457 -0.00924 -0.34 0.1449 -0.0139 -0.73 -0.7515 -0.9382 3121608 ChemDiv3_011429 O=C(NCc1cn2ccsc2n1)c3cccs3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H12 compound treatment 0.1374 -0.0175 -0.64 0.1536 -0.00519 -0.27 -0.6425 -0.928 1110029 ChemDiv3_011430 Cn1c(CO)nc2ccccc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H13 compound treatment 0.1391 -0.0158 -0.57 0.1617 0.00291 0.15 -0.299 -0.5027 3121609 ChemDiv3_011431 Cc1ccc(cc1)c2nc3ncccn3c2NC(=O)c4cccc(c4)C(F)(F)F 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H14 compound treatment 0.1381 -0.0168 -0.61 0.1367 -0.0221 -1.16 -1.2501 -0.9556 1582718 ChemDiv3_011432 COc1ccc(cc1OC)c2nc3ccccc3n2CCc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H15 compound treatment 0.1695 0.0146 0.53 0.1681 0.00931 0.49 0.7182 0.9992 3033354 ChemDiv3_011433 COC(=O)C(NC(=O)Cc1c(C)nc2c(c(C)nn2c1C)c3ccccc3)C(C)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H16 compound treatment 0.2756 0.121 4.38 0.2542 0.0954 4.99 6.6286 0.9979 3121610 ChemDiv3_011434 Clc1ccc(Cn2c(CNC(=O)COc3ccccc3)nc4ccccc24)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H17 compound treatment 0.1689 0.014 0.51 0.1754 0.0166 0.87 0.973 0.967 3033358 ChemDiv3_011435 COc1cccc(NC(=O)CCn2nc(c3ccccc3OC)c4c(C)cc(C)nc24)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H18 compound treatment 0.2592 0.104 3.78 0.2686 0.11 5.75 6.7408 0.9794 3121611 ChemDiv3_011436 Cc1ccc2[nH]c(Sc3cccc(Cl)c3)nc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H19 compound treatment 0.1654 0.0105 0.38 0.1753 0.0165 0.86 0.8795 0.9318 3121612 ChemDiv3_011437 CSc1ccc(CCNC(=O)c2ccc3snnc3c2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H20 compound treatment 0.1529 -0.00204 -0.07 0.156 -0.00279 -0.15 -0.1558 -0.9503 1228192 ChemDiv3_011438 CC(C(=O)O)n1nnc2ccccc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H21 compound treatment 0.1923 0.0374 1.36 0.1978 0.039 2.04 2.4028 0.9802 3121613 ChemDiv3_011439 OC(=O)CC1(Cc2nc(no2)c3ccc(Cl)cc3)CCCC1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H22 compound treatment 0.1363 -0.0186 -0.68 0.1387 -0.0201 -1.05 -1.2222 -0.9772 3121614 ChemDiv3_011440 Cc1nc2cc(C)c(C)cc2n1CCCNC(=O)NC3(C[C@H]4C[C@@H]5C[C@H](C4)C3)C5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H23 mock treatment 0.1348 -0.0201 -0.73 0.1357 -0.0231 -1.21 -1.3718 -0.971 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 H24 mock treatment 0.1291 -0.0258 -0.94 0.1244 -0.0344 -1.8 -1.9364 -0.9538 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I01 compound treatment 0.1496 -0.00534 -0.19 0.1616 0.00281 0.15 -0.0332 -0.1364 3121615 ChemDiv3_011441 O=C1CCS(=O)(=O)c2ccccc2N1Cc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I02 compound treatment 0.1656 0.0107 0.39 0.1826 0.0238 1.25 1.1549 0.885 3121616 ChemDiv3_011442 CCC(C(=O)NC1CCC(C)CC1)n2c3ccccc3c4cn[nH]c(=O)c24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I03 compound treatment 0.1527 -0.00224 -0.08 0.1541 -0.00469 -0.25 -0.2312 -0.8935 3033437 ChemDiv3_011443 CCCC(=O)N1CCC(CC1)(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I04 compound treatment 0.1541 -8.41E-4 -0.03 0.463 0.304 15.93 11.2394 0.7058 3121617 ChemDiv3_011444 CCc1nn(CC(=O)NCCc2ccc(cc2)S(=O)(=O)N)c(=O)c3cc4occc4n13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I05 compound treatment 0.1418 -0.0131 -0.48 0.2586 0.0998 5.22 3.3573 0.6399 3033442 ChemDiv3_011445 COc1ccc(cc1)c2nc(Cn3c(SCc4cc(C)ccc4C)nc5ccncc35)c(C)o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I06 compound treatment 0.1411 -0.0138 -0.5 0.1424 -0.0164 -0.86 -0.9621 -0.9675 3121618 ChemDiv3_011446 CC1CCCCC1NC(=O)CCCn2ncn3c4ccoc4cc3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I07 compound treatment 0.1661 0.0112 0.41 0.1765 0.0177 0.93 0.9419 0.9311 3121619 ChemDiv3_011447 Cc1cccc(Cn2c(SCc3ccc(cc3)C(=O)N4CCCCC4)nc5ccncc25)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I08 compound treatment 0.1559 9.59E-4 0.03 0.1648 0.00601 0.31 0.247 0.7806 3033446 ChemDiv3_011448 CCCNC(=O)c1cc2oc3ccccc3c2n1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I09 compound treatment 0.1558 8.59E-4 0.03 0.1516 -0.00719 -0.38 -0.2442 -0.6463 3121620 ChemDiv3_011449 Cn1c2ccccc2c3cnn(CC(=O)N4CCCC4)c(=O)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I10 compound treatment 0.1519 -0.00304 -0.11 0.1547 -0.00409 -0.21 -0.2296 -0.9524 3033449 ChemDiv3_011450 Cc1n(CCCC(=O)NC2CCCCCC2)c(C)c3c(=O)n(ncc13)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I11 compound treatment 0.1814 0.0265 0.96 0.1827 0.0239 1.25 1.5641 0.9915 3121621 ChemDiv3_011451 CCCNC(=O)Cn1ncc2c3ccccc3n(Cc4ccccc4)c2c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I12 compound treatment 0.1673 0.0124 0.45 0.1681 0.00931 0.49 0.6617 0.9992 3121622 ChemDiv3_011452 COC(=O)c1ccc(c2ccco2)n1CC(=O)N3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I13 compound treatment 0.1627 0.00776 0.28 0.1701 0.0113 0.59 0.6177 0.9423 3033452 ChemDiv3_011453 O=C(Cn1cc2CCCCc2n1)NC3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I14 compound treatment 0.1599 0.00496 0.18 0.1578 -9.93E-4 -0.05 0.0905 0.4831 3034692 ChemDiv3_011454 CC(C)(C)OC(=O)NCc1nc(N)n[nH]1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I15 compound treatment 0.1581 0.00316 0.11 0.1476 -0.0112 -0.59 -0.3333 -0.5581 3034693 ChemDiv3_011455 CCCNC(=O)Cn1cc2CCCCCc2n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I16 compound treatment 0.1575 0.00256 0.09 0.1783 0.0195 1.02 0.7878 0.7683 3034694 ChemDiv3_011456 O=C(N1CCCC1)c2cc3CS(=O)(=O)c4ccccc4-c3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I17 compound treatment 0.1853 0.0304 1.1 0.2646 0.106 5.54 4.6959 0.8315 3034695 ChemDiv3_011457 O=C(NCCc1ccccc1)c2cnn(c2n3cccc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I18 compound treatment 0.1934 0.0385 1.4 0.2928 0.134 7.02 5.9477 0.8315 3034696 ChemDiv3_011458 COc1ccc(CCNC(=O)CSc2ncnc3n(Cc4ccccc4)nnc23)cc1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I19 compound treatment 0.1636 0.00866 0.31 0.1863 0.0275 1.44 1.2405 0.8416 3034697 ChemDiv3_011459 Cc1ccc(C)c(NC(=O)C2CCCN(C2)C(=O)c3cnn(c3n4cccc4)c5ccccc5)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I20 compound treatment 0.202 0.0471 1.71 0.2201 0.0613 3.21 3.4773 0.9564 3034698 ChemDiv3_011460 Cc1ccc(cc1)n2nnc3c(SCC(=O)NCc4ccccc4Cl)ncnc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I21 compound treatment 0.1494 -0.00554 -0.2 0.1489 -0.00989 -0.52 -0.5084 -0.9151 3121623 ChemDiv3_011461 CC1CC(C)CN(CCCNC(=O)Cn2c3ccccc3c4cn[nH]c(=O)c24)C1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I22 compound treatment 0.203 0.0481 1.74 0.2415 0.0827 4.33 4.2951 0.9201 3121624 ChemDiv3_011462 Clc1ccccc1Cn2c(CCC(=O)N3CCN(CC3)c4ccccc4)nc5ncccc5c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I23 mock treatment 0.1516 -0.00334 -0.12 0.1654 0.00661 0.35 0.1588 0.4333 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 I24 mock treatment 0.1623 0.00736 0.27 0.1578 -9.93E-4 -0.05 0.1521 0.559 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J01 compound treatment 0.133 -0.0219 -0.8 0.1438 -0.015 -0.78 -1.1182 -1.0 3034699 ChemDiv3_011463 CCc1ccc(NC(=O)CCn2cccc2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J02 compound treatment 0.1665 0.0116 0.42 0.1622 0.00341 0.18 0.4228 0.9274 3121625 ChemDiv3_011464 COc1ccc2[nH]c3c(=O)n(CCN4CCC(Cc5ccccc5)CC4)cnc3c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J03 compound treatment 0.1566 0.00166 0.06 0.1538 -0.00499 -0.26 -0.1422 -0.5303 3034700 ChemDiv3_011465 Cc1nc2ccc(cc2s1)S(=O)(=O)NCC(=O)N3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J04 compound treatment 0.1564 0.00146 0.05 0.1555 -0.00329 -0.17 -0.0845 -0.4682 3121626 ChemDiv3_011466 CCOc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)cc1OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J05 compound treatment 0.1358 -0.0191 -0.69 0.1521 -0.00669 -0.35 -0.739 -0.9498 3034701 ChemDiv3_011467 O=S(=O)(NCc1csc(n1)c2cccnc2)c3ccc4CCCCc4c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J06 compound treatment 0.1607 0.00576 0.21 0.1515 -0.00729 -0.38 -0.1222 -0.2806 3121800 ChemDiv3_011468 CCc1nc2ccccc2n1CCC(=O)N 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J07 compound treatment 0.1424 -0.0125 -0.46 0.15 -0.00879 -0.46 -0.6474 -1.0 3034702 ChemDiv3_011469 O=S(=O)(NCCc1csc(n1)c2cccnc2)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J08 compound treatment 0.1426 -0.0123 -0.45 0.1585 -2.93E-4 -0.02 -0.3276 -0.7309 3121801 ChemDiv3_011470 CCCCn1c(CCCNC(=O)C(C)C)nc2ccccc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J09 compound treatment 0.1648 0.00986 0.36 0.1647 0.00591 0.31 0.4717 0.9973 3121802 ChemDiv3_011471 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3)N4CCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J10 compound treatment 0.1496 -0.00534 -0.19 0.1266 -0.0322 -1.69 -1.3288 -0.7833 3034703 ChemDiv3_011472 Cc1cc2ncn(CCC3CCCCC3)c2cc1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J11 compound treatment 0.1546 -3.41E-4 -0.01 0.1393 -0.0195 -1.02 -0.7303 -0.7156 3121803 ChemDiv3_011473 FC(F)(F)c1ccccc1C(=O)NCc2cn3ccsc3n2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J12 compound treatment 0.3378 0.183 6.64 0.4945 0.336 17.57 17.1204 0.9113 1279671 ChemDiv3_011474 Cc1ccccc1Cn2c(Cc3ccccc3)nc4ccccc24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J13 compound treatment 0.1446 -0.0103 -0.38 0.1573 -0.00149 -0.08 -0.3207 -0.8364 3121804 ChemDiv3_011475 CCCCN(C1=NC2CS(=O)(=O)CC2S1)c3ccc(Cl)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J14 compound treatment 0.1613 0.00636 0.23 0.1724 0.0136 0.71 0.6669 0.8907 3034704 ChemDiv3_011476 Cc1ccc(OCCn2c(CC(C)(C)C)nc3ccccc23)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J15 compound treatment 0.1822 0.0273 0.99 0.1912 0.0324 1.7 1.8993 0.9671 3121805 ChemDiv3_011477 Cc1nc2cc(nn2c(C)c1CC(=O)NCc3ccccc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J16 compound treatment 0.148 -0.00694 -0.25 0.1529 -0.00589 -0.31 -0.3963 -0.9949 3034705 ChemDiv3_011478 CC(NC(=O)C)c1nc2ccccc2n1Cc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J17 compound treatment 0.5235 0.369 13.38 0.618 0.459 24.04 26.4584 0.9617 3121806 ChemDiv3_011479 COc1ccccc1c2nn(CCC(=O)NCCc3ccc(Cl)cc3)c4nc(C)cc(C)c24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J18 compound treatment 0.1406 -0.0143 -0.52 0.1443 -0.0145 -0.76 -0.9046 -0.9831 1593064 ChemDiv3_011480 OC(c1nc2ccccc2n1Cc3ccccc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J19 compound treatment 0.2018 0.0469 1.7 0.1667 0.00791 0.41 1.4954 0.8543 3034706 ChemDiv3_011481 CC(C)c1ccc(NC(=O)c2ccc3snnc3c2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J20 compound treatment 0.1524 -0.00254 -0.09 0.161 0.00221 0.12 0.0165 0.1115 3121807 ChemDiv3_011482 C(N1CCCCC1)c2ccc(cc2)c3nn[nH]n3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J21 compound treatment 0.1438 -0.0111 -0.4 0.1504 -0.00839 -0.44 -0.5966 -0.9991 3034707 ChemDiv3_011483 COc1ccc(cc1)C2CCCN2C(=O)c3cccs3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J22 compound treatment 0.1908 0.0359 1.3 0.1832 0.0244 1.28 1.8239 1.0 3121808 ChemDiv3_011484 CC1CC(C)CN(C1)c2ccc3nc4ccc(C)cc4c(=O)n3n2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J23 mock treatment 0.1675 0.0126 0.46 0.1576 -0.00119 -0.06 0.2782 0.6046 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 J24 mock treatment 0.1543 -6.41E-4 -0.02 0.1533 -0.00549 -0.29 -0.2198 -0.7618 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K01 compound treatment 0.1441 -0.0108 -0.39 0.1453 -0.0135 -0.71 -0.7777 -0.9618 3034708 ChemDiv3_011485 CC1CC(=O)N(CC(=O)N)c2ccccc2S1(=O)=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K02 compound treatment 0.1439 -0.011 -0.4 0.1444 -0.0144 -0.75 -0.8162 -0.9563 3121809 ChemDiv3_011486 O=C(CCCn1c2ccccc2c3cn[nH]c(=O)c13)NCCc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K03 compound treatment 0.1782 0.0233 0.84 0.1631 0.00431 0.23 0.7564 0.8656 3121810 ChemDiv3_011487 CC(C)Cn1c(=O)c2sccc2n3c(=S)sc(c4ccccc4)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K04 compound treatment 0.1559 9.59E-4 0.03 0.1613 0.00251 0.13 0.1174 0.8648 3034709 ChemDiv3_011488 CC(C(=O)NC1CCCCCC1)n2nc(C)n3c4ccoc4cc3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K05 compound treatment 0.1328 -0.0221 -0.8 0.1915 0.0327 1.71 0.6424 0.3397 3121811 ChemDiv3_011489 Cc1oc(nc1Cn2c(SCc3cccc(Cl)c3)nc4ccncc24)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K06 compound treatment 0.1575 0.00256 0.09 0.1561 -0.00269 -0.14 -0.034 -0.2014 3034710 ChemDiv3_011490 Cc1ccc2c(cc3c(=O)n(CC(=O)N4CCCC4)nc(C)n32)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K07 compound treatment 0.1629 0.00796 0.29 0.1584 -3.93E-4 -0.02 0.1897 0.655 3121812 ChemDiv3_011491 Cc1cccc(Cn2c(SCc3ccc(cc3)C(=O)NCCN4CCCC4)nc5ccncc25)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K08 compound treatment 0.4722 0.317 11.52 0.3534 0.195 10.19 15.3469 0.9981 3121813 ChemDiv3_011492 CC(CNC(=O)c1cc2oc3ccccc3c2n1C)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K09 compound treatment 0.1515 -0.00344 -0.12 0.1466 -0.0122 -0.64 -0.5397 -0.8297 3034711 ChemDiv3_011493 CCCCN(C)C(=O)Cn1ncc2c3ccccc3n(C)c2c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K10 compound treatment 0.1561 0.00116 0.04 0.1662 0.00741 0.39 0.3039 0.7793 3121814 ChemDiv3_011494 Cc1n(CCCC(=O)NCCc2ccccc2)c(C)c3c(=O)n(ncc13)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K11 compound treatment 0.1862 0.0313 1.13 0.1702 0.0114 0.6 1.2246 0.9551 3034712 ChemDiv3_011495 O=C(Cn1ncc2c3ccccc3n(Cc4ccccc4)c2c1=O)NC5CC5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K12 compound treatment 0.2633 0.108 3.93 0.4219 0.263 13.77 12.5208 0.8741 3121815 ChemDiv3_011496 CCCNC(=O)Cn1c(ccc1c2ccco2)C(=O)OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K13 compound treatment 0.1491 -0.00584 -0.21 0.1679 0.00911 0.48 0.1872 0.3588 3034713 ChemDiv3_011497 CCc1ccc(NC(=O)Cn2cc3CCCCc3n2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K14 compound treatment 0.1736 0.0187 0.68 0.1731 0.0143 0.75 1.0085 0.9987 3121816 ChemDiv3_011498 Cc1cc(C)n2nc(CNS(=O)(=O)c3cccc4nsnc34)nc2n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K15 compound treatment 0.161 0.00606 0.22 0.1661 0.00731 0.38 0.426 0.9655 3121817 ChemDiv3_011499 CN(Cc1ccccc1)C(=O)c2cnn(c2n3cccc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K16 compound treatment 0.1736 0.0187 0.68 0.1899 0.0311 1.63 1.6304 0.9244 3034714 ChemDiv3_011500 CN(C)CCNC(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K17 compound treatment 0.4604 0.305 11.09 0.4834 0.325 16.99 19.8563 0.9786 3121818 ChemDiv3_011501 O=C(NC1CCCc2ccccc12)c3cnn(c3n4cccc4)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K18 compound treatment 0.2837 0.129 4.67 0.2896 0.131 6.85 8.147 0.9827 3034715 ChemDiv3_011502 C(Sc1ncnc2n(Cc3ccccc3)nnc12)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K19 compound treatment 0.1513 -0.00364 -0.13 0.1639 0.00511 0.27 0.0956 0.3205 3121819 ChemDiv3_011503 O=C(Nc1nccs1)C2CCCN(C2)C(=O)c3cnn(c3n4cccc4)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K20 compound treatment 0.2402 0.0853 3.09 0.2362 0.0774 4.05 5.0537 0.9911 3121820 ChemDiv3_011504 Fc1ccc(cc1)n2nnc3c(SCC(=O)N4CCCc5ccccc45)ncnc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K21 compound treatment 0.1629 0.00796 0.29 0.1674 0.00861 0.45 0.5229 0.9769 3034716 ChemDiv3_011505 CC(C(=O)N1CCCCC1)n2c3ccccc3c4cnn(C)c(=O)c24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K22 compound treatment 0.1816 0.0267 0.97 0.1822 0.0234 1.23 1.5507 0.9932 3121821 ChemDiv3_011506 CN(C)CCNC(=O)c1cc2CSc3cc(Cl)ccc3-c2s1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K23 mock treatment 0.1652 0.0103 0.37 0.169 0.0102 0.53 0.6411 0.9844 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 K24 mock treatment 0.1546 -3.41E-4 -0.01 0.1545 -0.00429 -0.22 -0.1677 -0.7449 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L01 compound treatment 0.1441 -0.0108 -0.39 0.1421 -0.0167 -0.87 -0.8962 -0.9351 3034717 ChemDiv3_011507 O=C(CCn1cccc1)N2CCc3ccccc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L02 compound treatment 0.1564 0.00146 0.05 0.1673 0.00851 0.45 0.3524 0.7857 3121822 ChemDiv3_011508 CCCN(CCC)CCCn1cnc2c3cc(F)ccc3[nH]c2c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L03 compound treatment 0.1562 0.00126 0.05 0.1491 -0.00969 -0.51 -0.3265 -0.6408 3034718 ChemDiv3_011509 CC1(C)N=C(C(=O)N1CC(=O)Nc2ccccc2)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L04 compound treatment 0.1766 0.0217 0.79 0.1963 0.0375 1.96 1.9443 0.9193 3121823 ChemDiv3_011510 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2nc3cc(C)ccc3o2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L05 compound treatment 0.128 -0.0269 -0.98 0.1501 -0.00869 -0.46 -1.0133 -0.9394 3034719 ChemDiv3_011511 COc1ccc(cc1)c2nc(CNS(=O)(=O)c3ccc(NC(=O)C)cc3)cs2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L06 compound treatment 0.1768 0.0219 0.79 0.2712 0.112 5.88 4.7221 0.7953 3121824 ChemDiv3_011512 Cc1ccc2[nH]c(SCc3c(C)c(C)cc(C)c3C)nc2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L07 compound treatment 0.1533 -0.00164 -0.06 0.1608 0.00201 0.11 0.0322 0.2664 3121825 ChemDiv3_011513 Cc1nc(CCNC(=O)c2ccccc2)cs1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L08 compound treatment 0.0837 -0.0712 -2.59 0.1308 -0.028 -1.47 -2.8648 -0.9638 1512226 ChemDiv3_011514 Clc1ccc(CSCc2nc3ccccc3[nH]2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L09 compound treatment 0.1522 -0.00274 -0.1 0.1542 -0.00459 -0.24 -0.2404 -0.9237 3121826 ChemDiv3_011515 CCCNC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L10 compound treatment 0.1398 -0.0151 -0.55 0.1529 -0.00589 -0.31 -0.6068 -0.9627 3034720 ChemDiv3_011516 Cc1ccccc1Cn2cnc3cc(C)c(C)cc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L11 compound treatment 0.1529 -0.00204 -0.07 0.1572 -0.00159 -0.08 -0.1114 -0.9982 3121827 ChemDiv3_011517 CC(C)(C)C(=O)NCc1cn2ccsc2n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L12 compound treatment 0.1312 -0.0237 -0.86 0.1288 -0.03 -1.57 -1.7196 -0.9601 1125474 ChemDiv3_011518 OCc1nc2ccccc2n1Cc3ccc(Cl)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L13 compound treatment 0.1627 0.00776 0.28 0.1908 0.032 1.68 1.384 0.8145 3122011 ChemDiv3_011519 Fc1ccc(cc1)N(CC(=O)Nc2ccccc2C(F)(F)F)C3=NC4CS(=O)(=O)CC4S3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L14 compound treatment 0.1462 -0.00874 -0.32 0.1542 -0.00459 -0.24 -0.3944 -0.9907 3034721 ChemDiv3_011520 Clc1ccccc1c2nc3ccccc3n2CC=C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L15 compound treatment 0.1801 0.0252 0.91 0.1754 0.0166 0.87 1.2605 0.9997 3122012 ChemDiv3_011521 Cc1nc2cc(nn2c(C)c1CC(=O)NC3CCCC3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L16 compound treatment 0.1524 -0.00254 -0.09 0.1534 -0.00539 -0.28 -0.2649 -0.8917 3034722 ChemDiv3_011522 O=C(COc1ccccc1)NCCc2nc3ccccc3n2Cc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L17 compound treatment 0.1543 -6.41E-4 -0.02 0.1506 -0.00819 -0.43 -0.3197 -0.7443 3122013 ChemDiv3_011523 COc1ccccc1c2nn(CCC(=O)NC3CCCC3)c4nc(C)cc(C)c24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L18 compound treatment 0.4498 0.295 10.7 0.4585 0.3 15.69 18.6625 0.9826 3122014 ChemDiv3_011524 Cc1ccc(OCCn2c(nc3ccccc23)C(O)c4ccccc4)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L19 compound treatment 0.1535 -0.00144 -0.05 0.1489 -0.00989 -0.52 -0.4032 -0.7746 3034723 ChemDiv3_011525 CC1CCC(CC1)NC(=O)c2ccc3snnc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L20 compound treatment 0.1699 0.015 0.54 0.158 -7.93E-4 -0.04 0.3546 0.6511 1066698 ChemDiv3_011526 OC(=O)CC1NC(=O)c2ccccc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L21 compound treatment 1.8482 1.69 61.46 2.4357 2.28 119.2 127.7457 0.9525 3122015 ChemDiv3_011527 COc1ccc(cc1OC)C2CC(=O)N3CN(CCC(C)C)CSC3=C2C#N 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L22 compound treatment 0.1502 -0.00474 -0.17 0.1557 -0.00309 -0.16 -0.2362 -0.9995 3034724 ChemDiv3_011528 Clc1ccc(nn1)N2CCCCCCC2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L23 mock treatment 0.1687 0.0138 0.5 0.1754 0.0166 0.87 0.9679 0.9654 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 L24 mock treatment 0.158 0.00306 0.11 0.1673 0.00851 0.45 0.3934 0.8572 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M01 compound treatment 0.1441 -0.0108 -0.39 0.152 -0.00679 -0.36 -0.5297 -0.9987 3034725 ChemDiv3_011529 CC1CC(=O)N(CC(=O)Nc2cccc(C)c2)c3ccccc3S1(=O)=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M02 compound treatment 0.1701 0.0152 0.55 0.1764 0.0176 0.92 1.0408 0.9696 3122016 ChemDiv3_011530 CC1CCCC(NC(=O)CCCn2c3ccccc3c4cn[nH]c(=O)c24)C1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M03 compound treatment 0.164 0.00906 0.33 0.1659 0.00711 0.37 0.4956 0.9981 3122017 ChemDiv3_011531 CC(C)n1c(=O)c2sccc2n3c(=S)sc(c4ccccc4)c13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M04 compound treatment 0.1432 -0.0117 -0.43 0.1387 -0.0201 -1.05 -1.0451 -0.9209 3034886 ChemDiv3_011532 CCc1nn(C(C)C(=O)N(C)Cc2ccccc2)c(=O)c3cc4occc4n13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M05 compound treatment 0.1556 6.59E-4 0.02 0.1544 -0.00439 -0.23 -0.1457 -0.6301 3034888 ChemDiv3_011533 CCCN(CCC)C(=O)Cn1c(SCc2cccc(Cl)c2)nc3ccncc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M06 compound treatment 0.1344 -0.0205 -0.75 0.15 -0.00879 -0.46 -0.8527 -0.9731 3034889 ChemDiv3_011534 CCN(C(=O)Cn1nc(C)n2c(cc3cc(C)ccc32)c1=O)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M07 compound treatment 0.164 0.00906 0.33 0.1572 -0.00159 -0.08 0.1735 0.5115 3034890 ChemDiv3_011535 CC1CC(C)CN(C1)C(=O)c2ccc(CSc3nc4ccncc4n3Cc5ccc(F)cc5)cc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M08 compound treatment 0.5288 0.374 13.57 0.3894 0.231 12.07 18.1322 0.9983 3034892 ChemDiv3_011536 CCn1c(cc2oc3ccccc3c12)C(=O)NCc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M09 compound treatment 0.2467 0.0918 3.33 0.2432 0.0844 4.42 5.4797 0.9903 3122018 ChemDiv3_011537 CCOC(=O)N1CCC(CC1)NC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M10 compound treatment 0.1527 -0.00224 -0.08 0.1525 -0.00629 -0.33 -0.2905 -0.856 3034894 ChemDiv3_011538 CNC(=O)Cn1ncc2c(C)n(Cc3ccccc3)c(C)c2c1=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M11 compound treatment 0.1615 0.00656 0.24 0.1635 0.00471 0.25 0.3426 0.9999 3122019 ChemDiv3_011539 CC1CCC(CC1)NC(=O)Cn2ncc3c4ccccc4n(Cc5ccccc5)c3c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M12 compound treatment 0.1499 -0.00504 -0.18 0.1394 -0.0194 -1.02 -0.8473 -0.8213 3034896 ChemDiv3_011540 Cc1c(oc2ccc3OC(C)(CC(=O)c3c12)c4ccc(Cl)cc4)C(=O)NCCCN5CCOCC5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M13 compound treatment 0.1542 -7.41E-4 -0.03 0.1604 0.00161 0.08 0.0405 0.4583 3122020 ChemDiv3_011541 CC(C)NC(=O)Cn1cc2CCCCc2n1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M14 compound treatment 0.1637 0.00876 0.32 0.1568 -0.00199 -0.1 0.151 0.4513 3122021 ChemDiv3_011542 COc1ccccc1NC(=O)NCc2nc(N)n(n2)C(=O)Nc3ccccc3OC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M15 compound treatment 0.1868 0.0319 1.16 0.1902 0.0314 1.64 1.9803 0.9852 3034897 ChemDiv3_011543 O=C(N1CCc2ccccc12)c3cnn(c3n4cccc4)c5ccccc5 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M16 compound treatment 0.152 -0.00294 -0.11 0.149 -0.00979 -0.51 -0.438 -0.8364 3122022 ChemDiv3_011544 CCc1ccc(NC(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M17 compound treatment 0.1518 -0.00314 -0.11 0.1454 -0.0134 -0.7 -0.5764 -0.8114 3034958 ChemDiv3_011545 O=C(NCCCN1CCCC1)c2cnn(c2n3cccc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M18 compound treatment 0.4671 0.312 11.33 1.1851 1.03 53.73 46.0033 0.8378 3034960 ChemDiv3_011546 CCOC(=O)N1CCN(CC1)C(=O)CSc2ncnc3n(Cc4ccc(F)cc4)nnc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M19 compound treatment 0.1618 0.00686 0.25 0.1756 0.0168 0.88 0.7982 0.8729 3034961 ChemDiv3_011547 O=C(Cn1c2ccccc2c3cn[nH]c(=O)c13)N4CCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M20 compound treatment 0.2309 0.076 2.76 0.2014 0.0426 2.23 3.5268 0.9945 3034963 ChemDiv3_011548 Fc1ccc(cc1)n2nnc3c(SCc4ccc(cc4)C(F)(F)F)ncnc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M21 compound treatment 0.1557 7.59E-4 0.03 0.1495 -0.00929 -0.49 -0.3245 -0.666 3034964 ChemDiv3_011549 CC(C(=O)NC1CCCC1)n2c3ccccc3c4cnn(C)c(=O)c24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M22 compound treatment 0.1505 -0.00444 -0.16 0.1427 -0.0161 -0.84 -0.7097 -0.8274 3034966 ChemDiv3_011550 CN(C(=O)c1cc2CSc3cc(Cl)ccc3-c2s1)c4cccc(Cl)c4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M23 mock treatment 0.1585 0.00356 0.13 0.1504 -0.00839 -0.44 -0.2193 -0.4789 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 M24 mock treatment 0.1606 0.00566 0.21 0.1533 -0.00549 -0.29 -0.0581 -0.1644 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N01 compound treatment 0.1398 -0.0151 -0.55 0.163 0.00421 0.22 -0.2329 -0.3934 3122023 ChemDiv3_011551 COC(=O)c1ccccc1NC(=O)CCn2cccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N02 compound treatment 0.2113 0.0564 2.05 0.2024 0.0436 2.28 3.0608 0.9985 3034968 ChemDiv3_011552 COc1ccc2n(C)c3c(=O)n(CCc4ccc(Cl)cc4)cnc3c2c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N03 compound treatment 0.1523 -0.00264 -0.1 0.1513 -0.00749 -0.39 -0.3452 -0.8547 3122024 ChemDiv3_011553 O=C(CN1C(=O)C(=NC21CCCC2)c3ccccc3)Nc4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N04 compound treatment 0.2178 0.0629 2.28 0.24 0.0812 4.25 4.6195 0.9574 3122025 ChemDiv3_011554 CCc1cccc(O[C@@H]2O[C@@H]3COC(O[C@H]3[C@H](O)[C@H]2NC(=O)C)c4ccccc4)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N05 compound treatment 0.1355 -0.0194 -0.71 0.139 -0.0198 -1.04 -1.2317 -0.9825 3034970 ChemDiv3_011555 COc1ccc(cc1)c2nc(CNS(=O)(=O)c3ccccc3F)cs2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N06 compound treatment 0.1256 -0.0293 -1.07 0.1335 -0.0253 -1.32 -1.6894 -0.9942 3034972 ChemDiv3_011556 Cc1cc(C)c(C)c(Cn2cnc3ccccc23)c1C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N07 compound treatment 0.147 -0.00794 -0.29 0.1519 -0.00689 -0.36 -0.459 -0.9938 3122026 ChemDiv3_011557 Cc1nc(CCNC(=O)Cc2ccccc2)cs1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N08 compound treatment 0.1469 -0.00804 -0.29 0.1446 -0.0142 -0.74 -0.7318 -0.9167 3122027 ChemDiv3_011558 COc1ccc2cc(ccc2c1)C(C)c3nc4ccccc4[nH]3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N09 compound treatment 0.145 -0.00994 -0.36 0.1532 -0.00559 -0.29 -0.4622 -0.9946 3034973 ChemDiv3_011559 CC(C)CN(CC(C)C)C(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N10 compound treatment 0.1413 -0.0136 -0.5 0.1395 -0.0193 -1.01 -1.0643 -0.9462 3122028 ChemDiv3_011560 CC(c1ccccc1)n2cnc3cc(C)c(C)cc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N11 compound treatment 0.1481 -0.00684 -0.25 0.1549 -0.00389 -0.2 -0.3197 -0.9952 3122029 ChemDiv3_011561 COc1ccc(cc1OC)C(=O)NCc2cn3ccsc3n2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N12 compound treatment 0.1404 -0.0145 -0.53 0.1386 -0.0202 -1.06 -1.1207 -0.9485 3034975 ChemDiv3_011562 CC(C)Cc1nc2ccccc2n1Cc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N13 compound treatment 0.2394 0.0845 3.07 0.314 0.155 8.13 7.9131 0.9112 3122030 ChemDiv3_011563 Cc1cccc(c1)N(Cc2cc(=O)n3ccccc3n2)C4=NC5CS(=O)(=O)CC5S4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N14 compound treatment 0.2944 0.139 5.06 0.3008 0.142 7.43 8.8362 0.9825 3034977 ChemDiv3_011564 CCCCn1c(nc2ccccc12)c3ccc(Br)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N15 compound treatment 0.1502 -0.00474 -0.17 0.1402 -0.0186 -0.97 -0.81 -0.8194 3122031 ChemDiv3_011565 CCCNC(=O)Cc1c(C)nc2cc(nn2c1C)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N16 compound treatment 0.1262 -0.0287 -1.04 0.1424 -0.0164 -0.86 -1.3445 -0.9953 3034979 ChemDiv3_011566 Cc1nc2ccccc2n1Cc3cccc(Cl)c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N17 compound treatment 0.1469 -0.00804 -0.29 0.1559 -0.00289 -0.15 -0.3135 -0.9533 3122032 ChemDiv3_011567 CC1(Cc2ccccc2C(=O)O1)C(=O)Nc3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N18 compound treatment 0.1562 0.00126 0.05 0.1688 0.01 0.52 0.4027 0.7659 1773751 ChemDiv3_011568 OC(=O)C1CCN(CC1)C(=O)NC2CCCCC2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N19 compound treatment 0.1342 -0.0207 -0.75 0.1449 -0.0139 -0.73 -1.0466 -0.9999 3122033 ChemDiv3_011569 O=C(NC1CCCC1)Nc2ccc3snnc3c2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N20 compound treatment 0.14 -0.0149 -0.54 0.1432 -0.0156 -0.82 -0.9607 -0.9803 3034982 ChemDiv3_011570 OC(=O)c1ccc(cc1)S(=O)(=O)N2CCCC3CCCCC32 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N21 compound treatment 1.9199 1.76 64.07 1.8069 1.65 86.28 106.3095 0.9893 3122034 ChemDiv3_011571 CCOC(=O)CN1CSC2=C(C#N)C(CC(=O)N2C1)c3ccc(Cl)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N22 compound treatment 0.2161 0.0612 2.22 0.2183 0.0595 3.12 3.7725 0.9862 3122035 ChemDiv3_011572 Cc1ccc2nc3ccc(nn3c(=O)c2c1)N4CCC(Cc5ccccc5)CC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N23 mock treatment 0.1643 0.00936 0.34 0.1554 -0.00339 -0.18 0.1146 0.299 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 N24 mock treatment 0.1513 -0.00364 -0.13 0.1485 -0.0103 -0.54 -0.4745 -0.8552 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O01 compound treatment 0.1389 -0.016 -0.58 0.1548 -0.00399 -0.21 -0.5595 -0.9045 3034983 ChemDiv3_011573 CC1CC(=O)N(Cc2ccc(F)cc2)c3ccccc3S1(=O)=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O02 compound treatment 0.1501 -0.00484 -0.18 0.1639 0.00511 0.27 0.0648 0.2025 3122036 ChemDiv3_011574 CCCNC(=O)C1CCN(CC1)c2nn3c(=O)cc(C)nc3s2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O03 compound treatment 0.1506 -0.00434 -0.16 0.1549 -0.00389 -0.2 -0.2555 -0.9919 3034985 ChemDiv3_011575 CCC(Sc1nc2ccncc2[nH]1)C(=O)N(CC)CC 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O04 compound treatment 0.1434 -0.0115 -0.42 0.1518 -0.00699 -0.37 -0.5551 -0.9977 3035023 ChemDiv3_011576 CCc1nn(C(C)C(=O)NC)c(=O)c2cc3occc3n12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O05 compound treatment 0.1455 -0.00944 -0.34 0.1422 -0.0166 -0.87 -0.8566 -0.9173 3035025 ChemDiv3_011577 Clc1cccc(CSc2nc3ccncc3n2CC(=O)NCC4CCCO4)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O06 compound treatment 0.3128 0.158 5.73 0.3464 0.188 9.82 10.9965 0.9671 3035026 ChemDiv3_011578 CCC(C(=O)Nc1ccccc1CC)n2nc(C)n3c(cc4cc(C)ccc43)c2=O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O07 compound treatment 0.1366 -0.0183 -0.67 0.1294 -0.0294 -1.54 -1.5588 -0.9297 3035028 ChemDiv3_011579 Fc1ccc(Cn2c(SCc3ccc(cc3)C(=O)N4CCCCC4)nc5ccncc25)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O08 compound treatment 0.4707 0.316 11.46 0.5317 0.373 19.52 21.9086 0.9678 3035029 ChemDiv3_011580 CCn1c(cc2oc3ccccc3c12)C(=O)NC4CCCCCC4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O09 compound treatment 0.2102 0.0553 2.01 0.2151 0.0563 2.95 3.5027 0.9824 3035031 ChemDiv3_011581 COc1cccc(NC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O10 compound treatment 0.1706 0.0157 0.57 0.1679 0.00911 0.48 0.739 0.9962 3122037 ChemDiv3_011582 CCOC(=O)c1cccc(NC(=O)Cn2ncc3c(C)n(Cc4ccc(F)cc4)c(C)c3c2=O)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O11 compound treatment 0.1666 0.0117 0.42 0.1567 -0.00209 -0.11 0.2218 0.5073 3122217 ChemDiv3_011583 Cc1ccccc1Cn2c3ccccc3c4cnn(CC(=O)N5CCCC5)c(=O)c24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O12 compound treatment 0.144 -0.0109 -0.4 0.1563 -0.00249 -0.13 -0.3731 -0.8925 3035034 ChemDiv3_011584 Fc1ccc(cc1)c2nc(CC(=O)Nc3ccccc3)co2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O13 compound treatment 0.1366 -0.0183 -0.67 0.141 -0.0178 -0.93 -1.1294 -0.9864 3122218 ChemDiv3_011585 O=C(Cn1cc2CCCCc2n1)NCCCN3CCCCC3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O14 compound treatment 0.1369 -0.018 -0.65 0.1369 -0.0219 -1.15 -1.2735 -0.9647 3035036 ChemDiv3_011586 Nc1nc(CNS(=O)(=O)c2ccccc2)nn1S(=O)(=O)c3ccccc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O15 compound treatment 0.1627 0.00776 0.28 0.1536 -0.00519 -0.27 0.0069 0.0177 3122219 ChemDiv3_011587 NC(=O)C1CCN(CC1)C(=O)c2cnn(c2n3cccc3)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O16 compound treatment 0.1505 -0.00444 -0.16 0.169 0.0102 0.53 0.2638 0.4728 3035038 ChemDiv3_011588 CN(C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1)c4ccccc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O17 compound treatment 0.1529 -0.00204 -0.07 0.1645 0.00571 0.3 0.1589 0.5162 3122220 ChemDiv3_011589 CN1CCN(CCNC(=O)c2cnn(c2n3cccc3)c4ccccc4)CC1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O18 compound treatment 0.2551 0.1 3.64 0.3849 0.226 11.84 10.9406 0.8836 3122221 ChemDiv3_011590 NC(=O)CSc1ncnc2n(Cc3ccc(F)cc3)nnc12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O19 compound treatment 0.1354 -0.0195 -0.71 0.1414 -0.0174 -0.91 -1.1454 -0.9924 3035040 ChemDiv3_011591 O=C(Cn1c2ccccc2c3cn[nH]c(=O)c13)NCc4cccnc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O20 compound treatment 0.1509 -0.00404 -0.15 0.1565 -0.00229 -0.12 -0.1886 -0.9951 3122222 ChemDiv3_011592 COc1ccc(cc1)n2nnc3c(SCC(=O)N4CCc5ccccc45)ncnc23 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O21 compound treatment 0.1549 -4.06E-5 0.0 0.1477 -0.0111 -0.58 -0.4117 -0.7089 3122223 ChemDiv3_011593 CC(C(=O)NCc1ccco1)n2c3ccccc3c4cnn(C)c(=O)c24 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O22 compound treatment 0.1525 -0.00244 -0.09 0.1623 0.00351 0.18 0.0672 0.3295 3035044 ChemDiv3_011594 COCCn1c(CCC(=O)NCc2ccc(OC)cc2)nc3cccnc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O23 mock treatment 0.1611 0.00616 0.22 0.18 0.0212 1.11 0.9431 0.8328 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 O24 mock treatment 0.1598 0.00486 0.18 0.1809 0.0221 1.16 0.9431 0.8056 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P01 compound treatment 0.1501 -0.00484 -0.18 0.1519 -0.00689 -0.36 -0.3794 -0.9453 3122224 ChemDiv3_011595 O=C(CCn1cccc1)NCC2COc3ccccc3O2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P02 compound treatment 0.1807 0.0258 0.94 0.1683 0.00951 0.5 1.0131 0.9564 3122225 ChemDiv3_011596 CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)/C(=O)NCc3ccco3)c4ccccc14 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P03 compound treatment 0.3243 0.169 6.15 0.5987 0.44 23.03 20.6311 0.8656 3035046 ChemDiv3_011597 COc1ccc(cc1)C2=NC(NC(C2)c3cc(Cl)ccc3O)c4sccc4C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P04 compound treatment 0.1773 0.0224 0.81 0.1859 0.0271 1.42 1.5773 0.9649 3035047 ChemDiv3_011598 CC(C)OC(=O)Cn1c2ccccc2c3nc4ccccc4nc13 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P05 compound treatment 0.1464 -0.00854 -0.31 0.1294 -0.0294 -1.54 -1.3073 -0.8328 3122226 ChemDiv3_011599 COc1ccc(cc1)c2nc(CNS(=O)(=O)N(C)C)cs2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P06 compound treatment 0.1501 -0.00484 -0.18 0.1601 0.00131 0.07 -0.0759 -0.4024 1557138 ChemDiv3_011600 CC(C)(C)c1ccc(CSCc2nc3ccccc3[nH]2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P07 compound treatment 0.1406 -0.0143 -0.52 0.1269 -0.0319 -1.67 -1.5487 -0.8855 3035050 ChemDiv3_011601 CC(=O)NCCc1csc(n1)c2ccccc2 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P08 compound treatment 0.1507 -0.00424 -0.15 0.1484 -0.0104 -0.54 -0.4936 -0.8729 3122227 ChemDiv3_011602 COc1ccc2cc(ccc2c1)C(C)c3nc4ccccc4n3C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P09 compound treatment 0.1727 0.0178 0.64 0.1987 0.0399 2.09 1.9331 0.8842 3035080 ChemDiv3_011603 CN(C(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3)c4ccc(C)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P10 compound treatment 0.1514 -0.00354 -0.13 0.1321 -0.0267 -1.4 -1.079 -0.7689 3035081 ChemDiv3_011604 CCn1c(nc2ccccc12)c3ccccc3Cl 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P11 compound treatment 0.1651 0.0102 0.37 0.1654 0.00661 0.35 0.5053 0.9995 3035082 ChemDiv3_011605 Cc1csc2nc(CNC(=O)C3CCCCC3)cn12 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P12 compound treatment 0.1459 -0.00904 -0.33 0.1609 0.00211 0.11 -0.1541 -0.445 3035083 ChemDiv3_011606 CC(C)c1nc2ccccc2n1Cc3ccccc3Cl 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P13 compound treatment 0.1374 -0.0175 -0.64 0.1582 -5.93E-4 -0.03 -0.4722 -0.7407 3035085 ChemDiv3_011607 CCN(C1=NC2CS(=O)(=O)CC2S1)c3ccc(OC)cc3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P14 compound treatment 0.1627 0.00776 0.28 0.1654 0.00661 0.35 0.4437 0.9948 3035086 ChemDiv3_011608 CC(C)CCn1c(nc2ccccc12)c3cccc(C)c3 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P15 compound treatment 0.6627 0.508 18.43 0.6423 0.484 25.31 30.9307 0.9879 3035088 ChemDiv3_011609 Cc1nn(c2nc(C)c(CCC(=O)NCCCc3ccccc3)c(C)c12)C(C)(C)C 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P16 compound treatment 0.1672 0.0123 0.44 0.1586 -1.93E-4 -0.01 0.3075 0.6908 3122228 ChemDiv3_011610 Cc1cccc(Cn2c(CCNC(=O)C(C)(C)C)nc3ccccc23)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P17 compound treatment 0.1709 0.016 0.58 0.1795 0.0207 1.08 1.1761 0.9569 3035090 ChemDiv3_011611 CSc1cccc(NC(=O)c2ccc3snnc3c2)c1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P18 compound treatment 1.2351 1.08 39.21 1.2039 1.05 54.71 66.4114 0.9866 1296436 ChemDiv3_011612 Cc1[nH]c2ccc(cc2c1C)C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P19 compound treatment 0.1184 -0.0365 -1.33 0.1663 0.00751 0.39 -0.66 -0.4771 3122229 ChemDiv3_011613 CCOc1ccc(CCNC(=O)Nc2ccc3snnc3c2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P20 compound treatment 0.1384 -0.0165 -0.6 0.1404 -0.0184 -0.96 -1.1054 -0.9742 1243733 ChemDiv3_011614 CC1CN(CC(C)O1)S(=O)(=O)c2ccc(cc2)C(=O)O 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P21 compound treatment 1.7857 1.63 59.19 1.7656 1.61 84.12 101.3362 0.9852 3122230 ChemDiv3_011615 Cc1ccsc1CCN2CSC3=C(C#N)C(CC(=O)N3C2)c4ccc(Cl)cc4 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P22 compound treatment 0.15 -0.00494 -0.18 0.1546 -0.00419 -0.22 -0.282 -0.995 3035093 ChemDiv3_011616 CC(C)c1ccc(NCCNC2CCCCCC2)cc1 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P23 mock treatment 0.1563 0.00136 0.05 0.1786 0.0198 1.04 0.7681 0.7399 1082.0023 FreeHeme(1082.0023) HemeCrystalization 1082.0023.2033 P24 mock treatment 0.163 0.00806 0.29 0.1992 0.0404 2.12 1.7026 0.7973